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BSE-PES/Data/diatomics/LIF/TZ-FC/lif_lif-35.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
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,
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,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
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,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
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)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
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)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
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)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
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)
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)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
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)
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)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
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)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
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)
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)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
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 17:16:10 2019
Host name : nazare040.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/LIF/TZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
2 0
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVTZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=3.0 Atoms=1
Li 0.0000000 0.0000000000 0.000
Charge=9.0 Atoms=1
F 0.00000000 0.0000000000 3.500
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
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-pVTZ"
Atomic type no. 2
--------------------
Nuclear charge: 9.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 9 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: C(oo,v)
Symmetry Independent Centres
----------------------------
9 : 0.00000000 0.00000000 0.94393912 Isotope 1
3 : 0.00000000 0.00000000 -2.55606088 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
F 18.998403
Total mass: 26.014408 amu
Natural abundance: 92.500 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 2
Total number of atoms: 2
Basis set used is "cc-pVTZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
Li 1 3.0000 48 35 [11s5p2d1f|4s3p2d1f]
F 1 9.0000 47 35 [10s5p2d1f|4s3p2d1f]
----------------------------------------------------------------------
total: 2 12.0000 95 70
----------------------------------------------------------------------
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 -2.5560608760
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.9439391240
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 Li z 3
2 F z 6
Symmetry B1 ( 2)
3 Li x 1
4 F x 4
Symmetry B2 ( 3)
5 Li y 2
6 F y 5
Interatomic separations (in Angstrom):
--------------------------------------
Li F
------ ------
Li : 0.000000
F : 1.852120 0.000000
Max interatomic separation is 1.8521 Angstrom ( 3.5000 Bohr)
between atoms 2 and 1, "F " and "Li ".
Min YX interatomic separation is 1.8521 Angstrom ( 3.5000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F Li 1.852120
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 17.576459 0.000000 1.000000 0.000000
IC 17.576459 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 28753.17 MHz ( 0.959103 cm-1)
@ Nuclear repulsion energy : 7.714285714286 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 32 16 16 6
Symmetry A1 ( 1)
1 Li s 1
2 Li s 2
3 Li s 3
4 Li s 4
5 Li pz 7
6 Li pz 10
7 Li pz 13
8 Li dxx 14
9 Li dyy 17
10 Li dzz 19
11 Li dxx 20
12 Li dyy 23
13 Li dzz 25
14 Li fxxz 28
15 Li fyyz 33
16 Li fzzz 35
17 F s 36
18 F s 37
19 F s 38
20 F s 39
21 F pz 42
22 F pz 45
23 F pz 48
24 F dxx 49
25 F dyy 52
26 F dzz 54
27 F dxx 55
28 F dyy 58
29 F dzz 60
30 F fxxz 63
31 F fyyz 68
32 F fzzz 70
Symmetry B1 ( 2)
33 Li px 5
34 Li px 8
35 Li px 11
36 Li dxz 16
37 Li dxz 22
38 Li fxxx 26
39 Li fxyy 29
40 Li fxzz 31
41 F px 40
42 F px 43
43 F px 46
44 F dxz 51
45 F dxz 57
46 F fxxx 61
47 F fxyy 64
48 F fxzz 66
Symmetry B2 ( 3)
49 Li py 6
50 Li py 9
51 Li py 12
52 Li dyz 18
53 Li dyz 24
54 Li fxxy 27
55 Li fyyy 32
56 Li fyzz 34
57 F py 41
58 F py 44
59 F py 47
60 F dyz 53
61 F dyz 59
62 F fxxy 62
63 F fyyy 67
64 F fyzz 69
Symmetry A2 ( 4)
65 Li dxy 15
66 Li dxy 21
67 Li fxyz 30
68 F dxy 50
69 F dxy 56
70 F fxyz 65
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 0.82726949 2.10270917 7.01388281
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 757487 ( 24.5% )
HERMIT - Megabytes written: 8.677
Time used in TWOINT is 1.06 seconds
Total CPU time used in HERMIT: 1.10 seconds
Total wall time used in HERMIT: 0.19 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: 6 2 2 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
-26.382997 -2.483467 -1.598781 -0.729630 -0.183903
-0.110422
Huckel EWMO eigenvalues for symmetry : 2
-0.734036 -0.125964
Huckel EWMO eigenvalues for symmetry : 3
-0.734036 -0.125964
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 17:16:10 2019
Host name : nazare040.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 12
@ 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 70 | 32 16 16 6
@ Number of basis functions 70 | 32 16 16 6
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 6 | 4 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 12 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 0.35 seconds
WALL time used in FORMSUP is 0.04 seconds
@ 1 -106.859081574 1.72D+00 -1.07D+02 4 1 1 0
Virial theorem: -V/T = 1.975336
@ MULPOP Li 0.91; F -0.91;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -106.935777218 9.83D-01 -7.67D-02 4 1 1 0
Virial theorem: -V/T = 2.018059
@ MULPOP Li 0.61; F -0.61;
2 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 3 -106.963556833 1.08D-01 -2.78D-02 4 1 1 0
Virial theorem: -V/T = 2.003356
@ MULPOP Li 0.65; F -0.65;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -106.964312061 2.12D-02 -7.55D-04 4 1 1 0
Virial theorem: -V/T = 2.001539
@ MULPOP Li 0.66; F -0.66;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -106.964363936 3.99D-03 -5.19D-05 4 1 1 0
Virial theorem: -V/T = 2.001710
@ MULPOP Li 0.66; F -0.66;
-----------------------------------------------------------------------------
@ 6 -106.964367395 9.09D-04 -3.46D-06 4 1 1 0
Virial theorem: -V/T = 2.001719
@ MULPOP Li 0.66; F -0.66;
-----------------------------------------------------------------------------
@ 7 -106.964367546 1.85D-04 -1.52D-07 4 1 1 0
Virial theorem: -V/T = 2.001718
@ MULPOP Li 0.66; F -0.66;
-----------------------------------------------------------------------------
@ 8 -106.964367554 4.83D-05 -7.33D-09 4 1 1 0
Virial theorem: -V/T = 2.001719
@ MULPOP Li 0.66; F -0.66;
-----------------------------------------------------------------------------
@ 9 -106.964367554 5.51D-06 -4.53D-10 4 1 1 0
Virial theorem: -V/T = 2.001719
@ MULPOP Li 0.66; F -0.66;
-----------------------------------------------------------------------------
@ 10 -106.964367554 1.12D-06 -8.65D-12 4 1 1 0
Virial theorem: -V/T = 2.001719
@ MULPOP Li 0.66; F -0.66;
-----------------------------------------------------------------------------
@ 11 -106.964367554 3.39D-07 -2.42D-13 4 1 1 0
@ *** DIIS converged in 11 iterations !
@ Converged SCF energy, gradient: -106.964367554107 3.39D-07
- total time used in SIRFCK : 0.00 seconds
*** SCF orbital energy analysis ***
Only the 20 lowest virtual orbital energies printed in each symmetry.
Number of electrons : 12
Orbital occupations : 4 1 1 0
Sym Hartree-Fock orbital energies
1 A1 -26.08996914 -2.47618201 -1.34304368 -0.45927273 -0.01330394
0.06244731 0.09866819 0.17720505 0.22071015 0.31649730
0.36578941 0.48694254 0.70535914 0.73317223 0.76526878
0.91347238 0.99948216 1.27198830 1.37194594 1.77710119
2.49336177 2.84960838 3.94256807 4.44693186
2 B1 -0.44363061 0.03420581 0.11920586 0.26761905 0.35854860
0.70979377 0.73914135 0.87428428 0.93512630 1.22793406
2.69290619 4.29647320 7.58676474 7.58821071 9.16202177
9.37014571
3 B2 -0.44363061 0.03420581 0.11920586 0.26761905 0.35854860
0.70979377 0.73914135 0.87428428 0.93512630 1.22793406
2.69290619 4.29647320 7.58676474 7.58821071 9.16202177
9.37014571
4 A2 0.22071015 0.70535914 0.76526878 2.49336177 7.58899386
9.08619993
E(LUMO) : -0.01330394 au (symmetry 1)
- E(HOMO) : -0.44363061 au (symmetry 2)
------------------------------------------
gap : 0.43032668 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.585 0.085
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -106.964367554107
@ Nuclear repulsion: 7.714285714286
@ Electronic energy: -114.678653268393
@ Final gradient norm: 0.000000339287
Date and time (Linux) : Wed Oct 9 17:16:10 2019
Host name : nazare040.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 -0.0001 1.0002 -0.0146 0.0000 0.0248 0.0090 0.0662
2 Li :s -0.0005 0.0043 0.0936 -0.4143 -0.3741 0.4496 0.8550
3 Li :s 0.0009 -0.0054 -0.0075 0.0315 0.3952 0.0662 1.2847
4 Li :s 0.0002 -0.0003 -0.0451 0.2399 -0.9172 -0.1948 -2.8640
5 Li :pz 0.0025 -0.0813 0.1007 -0.4205 0.3239 0.0140 -0.3561
6 Li :pz -0.0012 0.0410 -0.0395 0.2204 0.0051 -0.8802 -0.3673
7 Li :pz -0.0010 0.0318 -0.0397 0.1802 0.2335 1.3312 0.3070
8 Li :dxx -0.0001 0.0011 -0.0052 0.0170 -0.0192 -0.0213 -0.0689
9 Li :dyy -0.0001 0.0011 -0.0052 0.0170 -0.0192 -0.0213 -0.0689
10 Li :dzz 0.0006 -0.0050 0.0036 -0.0037 -0.0175 0.0059 -0.0601
11 Li :dxx -0.0001 -0.0006 -0.0046 0.0051 0.0585 0.0911 0.1968
12 Li :dyy -0.0001 -0.0006 -0.0046 0.0051 0.0585 0.0911 0.1968
13 Li :dzz 0.0002 0.0001 0.0005 0.0335 0.0201 -0.0776 0.4386
14 Li :fxxz -0.0000 0.0023 -0.0022 0.0022 0.0027 0.0303 0.0005
15 Li :fyyz -0.0000 0.0023 -0.0022 0.0022 0.0027 0.0303 0.0005
16 Li :fzzz 0.0002 0.0004 0.0010 0.0033 0.0004 0.0206 0.0249
17 F :s 0.9947 -0.0005 -0.0093 0.0036 0.0001 -0.0009 0.0023
18 F :s -0.0183 0.0064 0.9394 0.0687 0.0213 -0.0596 0.0422
19 F :s 0.0067 -0.0022 -0.0005 -0.0001 -0.0006 -0.0174 0.0234
20 F :s -0.0016 0.0185 0.0319 0.0059 0.0161 0.0982 -0.2001
21 F :pz -0.0006 -0.0046 -0.0115 0.9044 -0.0413 0.0084 0.0327
22 F :pz -0.0002 -0.0011 -0.0124 -0.0120 0.0017 0.0154 -0.0366
23 F :pz 0.0012 -0.0070 0.0013 0.0648 -0.0092 -0.0046 0.0542
27 F :dxx 0.0029 -0.0022 -0.0005 0.0024 -0.0010 -0.0123 0.0169
28 F :dyy 0.0029 -0.0022 -0.0005 0.0024 -0.0010 -0.0123 0.0169
29 F :dzz 0.0028 -0.0005 0.0023 -0.0070 0.0000 -0.0131 0.0194
Orbital 8 9 10 11 12 13 14
1 Li :s 0.0539 0.0000 -0.0283 -0.1435 -0.1069 -0.0000 0.0711
2 Li :s 0.7680 0.0000 0.3814 0.0015 0.4822 -0.0000 0.6173
3 Li :s 0.6427 -0.0000 0.0110 -0.6178 0.0969 -0.0000 -0.4451
4 Li :s -1.5456 -0.0000 0.1239 1.8079 0.8396 0.0000 -0.0656
5 Li :pz -0.5815 0.0000 -1.3904 -2.4088 3.0174 0.0000 -0.5982
6 Li :pz 1.7727 0.0000 2.6828 1.8117 -2.9784 0.0000 -0.0137
7 Li :pz -0.6137 -0.0000 -0.1054 0.7343 -0.7296 -0.0000 0.3463
8 Li :dxx -0.0633 0.1141 0.1245 0.1368 0.2959 -0.6267 -0.1355
9 Li :dyy -0.0633 -0.1141 0.1245 0.1368 0.2959 0.6267 -0.1355
10 Li :dzz -0.0427 -0.0000 -0.1202 0.3436 0.0529 -0.0000 -0.1020
11 Li :dxx 0.3490 -0.5772 -0.3941 -0.4214 -0.5748 0.4085 0.0994
12 Li :dyy 0.3490 0.5772 -0.3941 -0.4214 -0.5748 -0.4085 0.0994
13 Li :dzz -0.2097 0.0000 0.5649 -0.9407 -0.2761 0.0000 -0.5160
14 Li :fxxz -0.0747 0.0267 -0.0811 -0.0966 0.1285 0.2589 0.3906
15 Li :fyyz -0.0747 -0.0267 -0.0811 -0.0966 0.1285 -0.2589 0.3906
16 Li :fzzz -0.0863 0.0000 -0.1333 -0.0945 0.2162 -0.0000 -0.4262
17 F :s -0.0017 -0.0000 -0.0144 0.0058 0.0083 0.0000 -0.0520
18 F :s -0.0703 -0.0000 -0.2306 0.1501 -0.0769 0.0000 -0.1413
19 F :s -0.0164 -0.0000 0.1271 -0.0777 0.0144 0.0000 -0.1269
20 F :s 0.1506 0.0000 -0.8884 0.6969 -0.4832 -0.0000 2.1723
21 F :pz 0.1446 0.0000 -0.0417 -0.0748 0.2869 -0.0000 0.2300
22 F :pz -0.0009 -0.0000 0.0573 0.0257 -0.1150 0.0000 0.1527
23 F :pz -0.0251 -0.0000 -0.2022 -0.0005 0.4036 0.0000 -0.7027
24 F :dxx -0.0016 -0.0005 0.0135 -0.0085 -0.0002 0.0010 -0.0056
25 F :dyy -0.0016 0.0005 0.0135 -0.0085 -0.0002 -0.0010 -0.0056
26 F :dzz -0.0011 0.0000 0.0115 -0.0053 0.0012 0.0000 -0.0077
27 F :dxx -0.0099 -0.0015 0.0943 -0.0556 0.0114 -0.0003 -0.1155
28 F :dyy -0.0099 0.0015 0.0943 -0.0556 0.0114 0.0003 -0.1155
29 F :dzz -0.0151 -0.0000 0.0998 -0.0687 0.0210 0.0000 -0.0925
30 F :fxxz -0.0004 0.0002 -0.0042 -0.0026 0.0090 0.0004 -0.0103
31 F :fyyz -0.0004 -0.0002 -0.0042 -0.0026 0.0090 -0.0004 -0.0103
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :px -0.1599 -0.3345 0.3486 -0.3222 -3.7229 -0.3193 0.0000
2 Li :px 0.0271 0.4493 1.5158 -0.3573 4.1090 0.3328 -0.0000
3 Li :px 0.0625 -0.9960 -1.2651 0.3126 0.6586 0.0773 0.0000
4 Li :dxz -0.0118 -0.0254 0.0190 0.2460 0.1496 -1.2340 0.0000
5 Li :dxz -0.0462 0.1627 -0.3080 -1.1952 -0.0833 0.8611 -0.0000
6 Li :fxxx 0.0023 -0.0163 -0.0524 0.0055 -0.1924 -0.0984 -0.2041
7 Li :fxyy 0.0023 -0.0163 -0.0524 0.0055 -0.1924 -0.0984 0.6124
8 Li :fxzz -0.0087 -0.0117 -0.0533 0.0479 -0.1887 0.3377 0.0000
9 F :px -0.9205 0.0713 -0.0869 0.2759 0.0378 0.0053 0.0000
10 F :px 0.0162 0.0024 0.0089 -0.1577 0.0172 -0.0114 -0.0000
11 F :px -0.0647 0.0021 -0.0127 0.2344 0.0059 -0.1118 0.0000
13 F :dxz 0.0079 -0.0003 -0.0039 0.0080 0.0043 0.0286 -0.0000
14 F :fxxx -0.0014 -0.0002 -0.0007 0.0118 -0.0011 0.0014 -0.0001
15 F :fxyy -0.0014 -0.0002 -0.0007 0.0118 -0.0011 0.0014 0.0003
16 F :fxzz -0.0020 -0.0001 -0.0007 0.0114 -0.0018 0.0008 0.0000
Orbital 8 9 10 11
1 Li :px 2.3031 5.3643 -0.2974 0.3915
2 Li :px -0.6657 -1.4267 -0.1228 -0.2939
3 Li :px -1.0378 -2.4547 0.1753 -0.1223
4 Li :dxz 0.7262 -0.2923 -0.2424 0.4515
5 Li :dxz -0.1820 0.0121 -0.4469 -0.0435
6 Li :fxxx -0.2835 -0.3543 0.0559 -0.0246
7 Li :fxyy -0.2835 -0.3543 0.0559 -0.0246
8 Li :fxzz 0.4820 -0.6781 -0.3676 0.2875
9 F :px -0.2576 0.1211 -0.2292 0.2024
10 F :px -0.0761 0.0100 -1.5006 -0.0941
11 F :px -0.3192 0.2431 2.0651 -0.6071
12 F :dxz -0.0133 0.0077 0.0055 -0.0065
13 F :dxz 0.0104 -0.0158 0.0465 1.0754
14 F :fxxx 0.0066 -0.0016 0.1026 0.0117
15 F :fxyy 0.0066 -0.0016 0.1026 0.0117
16 F :fxzz 0.0053 0.0001 0.1027 0.0112
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :py -0.1599 -0.3345 0.3486 -0.3222 -3.7229 -0.3193 0.0000
2 Li :py 0.0271 0.4493 1.5158 -0.3573 4.1090 0.3328 -0.0000
3 Li :py 0.0625 -0.9960 -1.2651 0.3126 0.6586 0.0773 0.0000
4 Li :dyz -0.0118 -0.0254 0.0190 0.2460 0.1496 -1.2340 0.0000
5 Li :dyz -0.0462 0.1627 -0.3080 -1.1952 -0.0833 0.8611 -0.0000
6 Li :fxxy 0.0023 -0.0163 -0.0524 0.0055 -0.1924 -0.0984 0.6124
7 Li :fyyy 0.0023 -0.0163 -0.0524 0.0055 -0.1924 -0.0984 -0.2041
8 Li :fyzz -0.0087 -0.0117 -0.0533 0.0479 -0.1887 0.3377 0.0000
9 F :py -0.9205 0.0713 -0.0869 0.2759 0.0378 0.0053 0.0000
10 F :py 0.0162 0.0024 0.0089 -0.1577 0.0172 -0.0114 -0.0000
11 F :py -0.0647 0.0021 -0.0127 0.2344 0.0059 -0.1118 -0.0000
13 F :dyz 0.0079 -0.0003 -0.0039 0.0080 0.0043 0.0286 -0.0000
14 F :fxxy -0.0014 -0.0002 -0.0007 0.0118 -0.0011 0.0014 0.0003
15 F :fyyy -0.0014 -0.0002 -0.0007 0.0118 -0.0011 0.0014 -0.0001
16 F :fyzz -0.0020 -0.0001 -0.0007 0.0114 -0.0018 0.0008 0.0000
Orbital 8 9 10 11
1 Li :py 2.3031 5.3643 -0.2974 0.3915
2 Li :py -0.6657 -1.4267 -0.1228 -0.2939
3 Li :py -1.0378 -2.4547 0.1753 -0.1223
4 Li :dyz 0.7262 -0.2923 -0.2424 0.4515
5 Li :dyz -0.1820 0.0121 -0.4469 -0.0435
6 Li :fxxy -0.2835 -0.3543 0.0559 -0.0246
7 Li :fyyy -0.2835 -0.3543 0.0559 -0.0246
8 Li :fyzz 0.4820 -0.6781 -0.3676 0.2875
9 F :py -0.2576 0.1211 -0.2292 0.2024
10 F :py -0.0761 0.0100 -1.5006 -0.0941
11 F :py -0.3192 0.2431 2.0651 -0.6071
12 F :dyz -0.0133 0.0077 0.0055 -0.0065
13 F :dyz 0.0104 -0.0158 0.0465 1.0754
14 F :fxxy 0.0066 -0.0016 0.1026 0.0117
15 F :fyyy 0.0066 -0.0016 0.1026 0.0117
16 F :fyzz 0.0053 0.0001 0.1027 0.0112
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 Li :dxy -0.2283 1.2535 0.7447 -0.0613 0.0243 0.0194
2 Li :dxy 1.1543 -0.8170 -0.4241 -0.0155 -0.0116 0.0084
3 Li :fxyz -0.0535 -0.5178 0.8507 -0.1712 0.0303 0.0589
4 F :dxy 0.0010 -0.0020 0.0042 -0.0125 -0.0142 1.1613
5 F :dxy 0.0031 0.0007 0.0193 1.0196 0.0027 -0.5873
6 F :fxyz -0.0004 -0.0007 -0.0004 -0.0011 1.0005 0.0146
Total CPU time used in SIRIUS : 0.66 seconds
Total wall time used in SIRIUS : 0.09 seconds
Date and time (Linux) : Wed Oct 9 17:16:10 2019
Host name : nazare040.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.0900
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -2.4762
In total frozen-core per symmetry-class: 2 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 86
Number of t2 amplitudes : 8804
Total number of amplitudes in ccsd : 8890
Iter. 1: Coupled cluster MP2 energy : -107.2482367259562324
Iter. 1: Coupled cluster CC2 energy : -107.2479917435992860
Iter. 2: Coupled cluster CC2 energy : -107.2518414857046878
Iter. 3: Coupled cluster CC2 energy : -107.2535097601804779
Iter. 4: Coupled cluster CC2 energy : -107.2534909096061426
Iter. 5: Coupled cluster CC2 energy : -107.2534545887334048
Iter. 6: Coupled cluster CC2 energy : -107.2535245286093044
Iter. 7: Coupled cluster CC2 energy : -107.2535364378221630
Iter. 8: Coupled cluster CC2 energy : -107.2535330698390368
Iter. 9: Coupled cluster CC2 energy : -107.2535330501342656
Iter. 10: Coupled cluster CC2 energy : -107.2535325854532857
Iter. 11: Coupled cluster CC2 energy : -107.2535323594320573
Iter. 12: Coupled cluster CC2 energy : -107.2535323376471155
Iter. 13: Coupled cluster CC2 energy : -107.2535323349152492
CC2 energy converged to within 0.10D-07 is -107.253532334915
Final 2-norm of the CC vector function: 2.07766982D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9643675541
Total MP2 energy: -107.2482367260
Total CC2 energy: -107.2535323349
+--------------------------------------------+
! 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: 8890
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 29
Start vector guessed from diagonal
... selected element no. 57
Start vector guessed from diagonal
... selected element no. 72
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1831496052 4.9837542759
2 0.2278824043 6.2009956582
3 0.2309864211 6.2854602505
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.070382729682251
@@ 1 2 -107.025649930612417
@@ 1 3 -107.022545913863794
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9838 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0201 %
Double Excitation Contribution : 8.9799 %
||T1||/||T2|| : 3.1837
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 | 29 | | 0.883440 |
| 1 1 | 2 2 | 30 | | -0.299972 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 32 29 | 525 | 0.088894 |
| 1 1 1 1 | 8 1 2 2 | 36 29 | 659 | 0.079986 |
| 1 1 1 1 | 14 1 2 2 | 42 29 | 890 | -0.066364 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | 1740 | -0.093709 |
| 2 1 2 1 | 9 1 1 2 | 65 29 | 2109 | 0.064336 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | 2730 | -0.093709 |
| 3 1 3 1 | 9 1 1 2 | 80 29 | 3189 | 0.064336 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9566
Printed all single excitations greater than 0.190809
Printed all double excitations greater than 0.059933
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2010 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3820 %
Double Excitation Contribution : 8.6180 %
||T1||/||T2|| : 3.2563
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 57 | | -0.602447 |
| 2 2 | 2 1 | 58 | | 0.280822 |
| 3 3 | 1 1 | 72 | | 0.602447 |
| 3 3 | 2 1 | 73 | | -0.280822 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 58 57 | 1710 | -0.063471 |
| 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | 0.078468 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | 2758 | 0.060601 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | 2615 | -0.060601 |
| 3 3 3 3 | 2 1 1 1 | 73 72 | 2700 | 0.063471 |
| 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | -0.078468 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9546
Printed all single excitations greater than 0.191188
Printed all double excitations greater than 0.058713
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.2855 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0345 %
Double Excitation Contribution : 9.9655 %
||T1||/||T2|| : 3.0058
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 57 | | 0.611897 |
| 2 2 | 2 1 | 58 | | -0.259235 |
| 3 3 | 1 1 | 72 | | 0.611897 |
| 3 3 | 2 1 | 73 | | -0.259235 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 58 57 | 1710 | 0.063265 |
| 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | -0.078326 |
| 3 2 3 2 | 1 1 1 1 | 72 57 | 2613 | -0.082715 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | 2758 | -0.067226 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | 2615 | -0.067226 |
| 3 3 3 3 | 2 1 1 1 | 73 72 | 2700 | 0.063265 |
| 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | -0.078326 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9589
Printed all single excitations greater than 0.189773
Printed all double excitations greater than 0.063136
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 17694
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 29
Start vector guessed from diagonal
... selected element no. 57
Start vector guessed from diagonal
... selected element no. 72
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1817485818 4.9456304902
2 0.2247933290 6.1169376427
3 0.2274003501 6.1878782949
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.071783753070747
@@ 1 2 -107.028739005935321
@@ 1 3 -107.026131984857273
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9456 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6084 %
Double Excitation Contribution (+/-): 1.2195 % / 2.1721 %
||T1||/||T2|| : 5.3371
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 | 29 | | 0.899775 |
| 1 1 | 2 2 | 30 | | -0.319411 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 32 29 | (-) 525 | 0.038983 |
| 1 1 1 1 | 8 1 2 2 | 36 29 | (-) 659 | 0.039823 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | (+) 1740 | -0.043894 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | -0.047580 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | (+) 2730 | -0.043894 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | -0.047580 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.196579
Printed all double excitations greater than 0.036833
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1169 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9301 %
Double Excitation Contribution (+/-): 1.2812 % / 1.7887 %
||T1||/||T2|| : 5.6191
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 57 | | 0.608705 |
| 2 2 | 2 1 | 58 | | -0.297358 |
| 3 3 | 1 1 | 72 | | 0.608705 |
| 3 3 | 2 1 | 73 | | -0.297358 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 72 57 | (+) 2613 | -0.037094 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9588
Printed all single excitations greater than 0.196906
Printed all double excitations greater than 0.035042
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.1879 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7895 %
Double Excitation Contribution (+/-): 0.9746 % / 2.2359 %
||T1||/||T2|| : 5.4907
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 57 | | 0.616984 |
| 2 2 | 2 1 | 58 | | -0.290716 |
| 3 3 | 1 1 | 72 | | -0.616984 |
| 3 3 | 2 1 | 73 | | 0.290716 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 72 57 | (-) 2613 | -0.041186 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.196763
Printed all double excitations greater than 0.035836
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 8256
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 32
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1657682049 4.5107823134
2 0.2455388396 6.6814517039
3 0.2501942567 6.8081320462
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.087764130014051
@@ 2 2 -107.007993495276281
@@ 2 3 -107.003338078214881
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5108 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7384 %
Double Excitation Contribution : 9.2616 %
||T1||/||T2|| : 3.1301
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.879819 |
| 1 2 | 2 1 | 32 | | -0.303269 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 14 1 2 | 13 42 | 2637 | -0.070668 |
| 2 1 1 1 | 14 14 1 2 | 14 42 | 2638 | 0.069247 |
| 2 1 1 1 | 15 14 1 2 | 15 42 | 2639 | -0.107619 |
| 2 1 1 1 | 6 14 2 2 | 21 42 | 2645 | 0.073436 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | 2654 | -0.093741 |
| 1 1 2 1 | 22 13 1 2 | 52 41 | 2612 | 0.073795 |
| 1 1 2 1 | 26 13 1 2 | 56 41 | 2616 | 0.070381 |
| 1 1 2 1 | 6 14 1 2 | 36 42 | 2660 | 0.064543 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9572
Printed all single excitations greater than 0.190513
Printed all double excitations greater than 0.060866
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6815 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2295 %
Double Excitation Contribution : 8.7705 %
||T1||/||T2|| : 3.2252
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 | 16 | | 0.844770 |
| 2 1 | 2 2 | 17 | | -0.409108 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 22 1 1 | 3 22 | 1347 | -0.060922 |
| 2 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.091431 |
| 2 1 1 1 | 11 22 1 1 | 11 22 | 1355 | 0.062170 |
| 2 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.089491 |
| 2 1 1 1 | 11 22 2 1 | 26 22 | 1370 | 0.062091 |
| 1 1 2 1 | 12 21 1 1 | 42 21 | 1322 | 0.079644 |
| 1 1 2 1 | 16 21 1 1 | 46 21 | 1326 | 0.072519 |
| 1 1 2 1 | 22 21 1 1 | 52 21 | 1332 | -0.063331 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9615
Printed all single excitations greater than 0.191028
Printed all double excitations greater than 0.059230
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.8081 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3459 %
Double Excitation Contribution : 8.6541 %
||T1||/||T2|| : 3.2489
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.248476 |
| 1 2 | 2 1 | 32 | | 0.759732 |
| 1 2 | 3 1 | 33 | | -0.454028 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 7 15 1 2 | 37 43 | 2725 | -0.094099 |
| 1 1 2 1 | 13 15 1 2 | 43 43 | 2731 | 0.065829 |
| 1 1 2 1 | 22 15 1 2 | 52 43 | 2740 | -0.079328 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9298
Printed all single excitations greater than 0.191150
Printed all double excitations greater than 0.058836
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 16448
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 32
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1654173306 4.5012345366
2 0.2448680503 6.6631985985
3 0.2475900410 6.7372677333
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.088115004364937
@@ 2 2 -107.008664284577634
@@ 2 3 -107.005942293874980
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5012 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5534 %
Double Excitation Contribution (+/-): 1.1123 % / 2.3343 %
||T1||/||T2|| : 5.2928
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.902172 |
| 1 2 | 2 1 | 32 | | -0.321272 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 15 14 1 2 | 15 42 | (-) 2639 | 0.054368 |
| 2 1 1 1 | 6 14 2 2 | 21 42 | (-) 2645 | -0.037661 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | (+) 2654 | -0.044258 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | (-) 2654 | 0.048006 |
| 1 1 2 1 | 22 13 1 2 | 52 41 | (-) 2612 | -0.037405 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.196523
Printed all double excitations greater than 0.037130
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6632 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7645 %
Double Excitation Contribution (+/-): 1.0555 % / 2.1801 %
||T1||/||T2|| : 5.4687
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 | 16 | | 0.844779 |
| 2 1 | 2 2 | 17 | | -0.416711 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 22 1 1 | 5 22 | (+) 1349 | -0.039708 |
| 2 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | 0.044965 |
| 2 1 1 1 | 5 22 2 1 | 20 22 | (+) 1364 | -0.041201 |
| 2 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | 0.044672 |
| 1 1 2 1 | 12 21 1 1 | 42 21 | (-) 1322 | -0.038296 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9466
Printed all single excitations greater than 0.196738
Printed all double excitations greater than 0.035975
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.7373 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7601 %
Double Excitation Contribution (+/-): 1.0595 % / 2.1804 %
||T1||/||T2|| : 5.4649
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.261177 |
| 1 2 | 2 1 | 32 | | 0.749024 |
| 1 2 | 3 1 | 33 | | -0.459129 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 7 15 1 2 | 37 43 | (-) 2725 | 0.042865 |
| 1 1 2 1 | 22 15 1 2 | 52 43 | (-) 2740 | 0.038894 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9184
Printed all single excitations greater than 0.196733
Printed all double excitations greater than 0.036000
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 8256
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 37
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 38
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1657682049 4.5107823134
2 0.2455388396 6.6814517039
3 0.2501942567 6.8081320462
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.087764130014051
@@ 3 2 -107.007993495276281
@@ 3 3 -107.003338078214881
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5108 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7384 %
Double Excitation Contribution : 9.2616 %
||T1||/||T2|| : 3.1301
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 37 | | 0.879819 |
| 1 3 | 2 1 | 38 | | -0.303269 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 22 2 2 | 19 50 | 3155 | -0.093741 |
| 3 1 1 1 | 10 22 2 2 | 25 50 | 3161 | 0.064543 |
| 4 1 2 1 | 2 22 1 2 | 32 50 | 3168 | -0.070668 |
| 4 1 2 1 | 3 22 1 2 | 33 50 | 3169 | 0.069247 |
| 4 1 2 1 | 4 22 1 2 | 34 50 | 3170 | -0.107619 |
| 1 1 3 1 | 20 21 1 2 | 56 49 | 3128 | 0.073795 |
| 1 1 3 1 | 24 21 1 2 | 60 49 | 3132 | 0.070381 |
| 1 1 3 1 | 4 22 1 2 | 40 50 | 3176 | 0.073436 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9572
Printed all single excitations greater than 0.190513
Printed all double excitations greater than 0.060866
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6815 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2295 %
Double Excitation Contribution : 8.7705 %
||T1||/||T2|| : 3.2252
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 | 16 | | 0.844770 |
| 3 1 | 2 2 | 17 | | -0.409108 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.089491 |
| 3 1 1 1 | 11 22 1 1 | 11 22 | 1355 | 0.062091 |
| 3 1 1 1 | 3 22 2 1 | 18 22 | 1362 | -0.060922 |
| 3 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.091431 |
| 3 1 1 1 | 11 22 2 1 | 26 22 | 1370 | 0.062170 |
| 1 1 3 1 | 6 21 1 1 | 42 21 | 1322 | 0.079644 |
| 1 1 3 1 | 10 21 1 1 | 46 21 | 1326 | 0.072519 |
| 1 1 3 1 | 16 21 1 1 | 52 21 | 1332 | -0.063331 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9615
Printed all single excitations greater than 0.191028
Printed all double excitations greater than 0.059230
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.8081 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3459 %
Double Excitation Contribution : 8.6541 %
||T1||/||T2|| : 3.2489
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 37 | | 0.248476 |
| 1 3 | 2 1 | 38 | | 0.759732 |
| 1 3 | 3 1 | 39 | | -0.454028 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 5 23 1 2 | 41 51 | 3241 | -0.079328 |
| 1 1 3 1 | 20 23 1 2 | 56 51 | 3256 | -0.094099 |
| 1 1 3 1 | 26 23 1 2 | 62 51 | 3262 | 0.065829 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9298
Printed all single excitations greater than 0.191150
Printed all double excitations greater than 0.058836
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 16448
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 37
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 38
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1654173306 4.5012345366
2 0.2448680503 6.6631985985
3 0.2475900410 6.7372677333
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.088115004364937
@@ 3 2 -107.008664284577634
@@ 3 3 -107.005942293874980
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5012 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5534 %
Double Excitation Contribution (+/-): 1.1123 % / 2.3343 %
||T1||/||T2|| : 5.2928
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 37 | | 0.902172 |
| 1 3 | 2 1 | 38 | | -0.321272 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 22 2 2 | 19 50 | (-) 3155 | 0.048006 |
| 4 1 2 1 | 4 22 1 2 | 34 50 | (-) 3170 | 0.054368 |
| 1 1 3 1 | 20 21 1 2 | 56 49 | (-) 3128 | -0.037405 |
| 1 1 3 1 | 4 22 1 2 | 40 50 | (-) 3176 | -0.037661 |
| 2 1 3 2 | 12 15 1 1 | 39 45 | (+) 7391 | 0.044258 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.196523
Printed all double excitations greater than 0.037130
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6632 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7645 %
Double Excitation Contribution (+/-): 1.0555 % / 2.1801 %
||T1||/||T2|| : 5.4687
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 | 16 | | 0.844779 |
| 3 1 | 2 2 | 17 | | -0.416711 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | 0.044672 |
| 3 1 1 1 | 5 22 2 1 | 20 22 | (+) 1364 | -0.039708 |
| 3 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | 0.044965 |
| 1 1 3 1 | 6 21 1 1 | 42 21 | (-) 1322 | -0.038296 |
| 2 2 3 1 | 3 4 1 2 | 30 19 | (+) 6290 | 0.041201 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9466
Printed all single excitations greater than 0.196738
Printed all double excitations greater than 0.035975
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.7373 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7601 %
Double Excitation Contribution (+/-): 1.0595 % / 2.1804 %
||T1||/||T2|| : 5.4649
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 37 | | 0.261177 |
| 1 3 | 2 1 | 38 | | 0.749024 |
| 1 3 | 3 1 | 39 | | -0.459129 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 5 23 1 2 | 41 51 | (-) 3241 | 0.038894 |
| 1 1 3 1 | 20 23 1 2 | 56 51 | (-) 3256 | 0.042865 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9184
Printed all single excitations greater than 0.196733
Printed all double excitations greater than 0.036000
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 7750
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 28
Start vector guessed from diagonal
... selected element no. 14
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2278820084 6.2009848843
2 0.2291899417 6.2365755613
3 0.3036660923 8.2631747103
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.025650326546327
@@ 4 2 -107.024342393190139
@@ 4 3 -106.949866242572568
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2010 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8685 %
Double Excitation Contribution : 9.1315 %
||T1||/||T2|| : 3.1545
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 28 | | 0.600842 |
| 2 3 | 2 1 | 29 | | -0.280080 |
| 3 2 | 1 1 | 13 | | 0.600659 |
| 3 2 | 2 1 | 14 | | -0.279991 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | -0.065260 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.073394 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.073415 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | -0.065279 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9476
Printed all single excitations greater than 0.190650
Printed all double excitations greater than 0.060437
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2366 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1723 %
Double Excitation Contribution : 8.8277 %
||T1||/||T2|| : 3.2137
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 28 | | -0.603303 |
| 2 3 | 2 1 | 29 | | 0.277798 |
| 3 2 | 1 1 | 13 | | 0.603596 |
| 3 2 | 2 1 | 14 | | -0.277930 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | -0.065385 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.073058 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | 0.073021 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | 0.065352 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9497
Printed all single excitations greater than 0.190968
Printed all double excitations greater than 0.059423
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2632 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6716 %
Double Excitation Contribution : 9.3284 %
||T1||/||T2|| : 3.1177
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 28 | | 0.290314 |
| 2 3 | 2 1 | 29 | | 0.591577 |
| 3 2 | 1 1 | 13 | | 0.290453 |
| 3 2 | 2 1 | 14 | | 0.591854 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | -0.071667 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | -0.063716 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | -0.071631 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | -0.063684 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9420
Printed all single excitations greater than 0.190443
Printed all double excitations greater than 0.061085
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 15458
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 28
Start vector guessed from diagonal
... selected element no. 14
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2274016528 6.1879137449
2 0.2289707306 6.2306105239
3 0.3036084691 8.2616067019
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.026130682094859
@@ 4 2 -107.024561604288422
@@ 4 3 -106.949923865820608
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1879 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7895 %
Double Excitation Contribution (+/-): 0.9746 % / 2.2359 %
||T1||/||T2|| : 5.4907
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 28 | | 0.617042 |
| 2 3 | 2 1 | 29 | | -0.290740 |
| 3 2 | 1 1 | 13 | | 0.616938 |
| 3 2 | 2 1 | 14 | | -0.290690 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.037072 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.037079 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.196763
Printed all double excitations greater than 0.035836
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2306 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6528 %
Double Excitation Contribution (+/-): 1.0007 % / 2.3465 %
||T1||/||T2|| : 5.3736
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 28 | | -0.621177 |
| 2 3 | 2 1 | 29 | | 0.285878 |
| 3 2 | 1 1 | 13 | | 0.621352 |
| 3 2 | 2 1 | 14 | | -0.285955 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.037860 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.037849 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.196624
Printed all double excitations greater than 0.036590
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2616 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3972 %
Double Excitation Contribution (+/-): 1.1773 % / 2.4255 %
||T1||/||T2|| : 5.1726
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 28 | | 0.302462 |
| 2 3 | 2 1 | 29 | | 0.606716 |
| 3 2 | 1 1 | 13 | | 0.303138 |
| 3 2 | 2 1 | 14 | | 0.608090 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | -0.008337 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.014216 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.010883 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.036385 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | -0.016951 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.025471 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | 0.012763 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | -0.013164 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | 0.010379 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | -0.010871 |
| 3 1 2 1 | 8 26 1 1 | 20 26 | (+) 5166 | 0.008359 |
| 3 1 2 1 | 8 26 1 1 | 20 26 | (-) 5166 | -0.009019 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | -0.010285 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.011128 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.027862 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.011261 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.018102 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.018210 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.011611 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.012661 |
| 3 1 2 1 | 1 28 1 1 | 13 28 | (+) 5243 | -0.011745 |
| 3 1 2 1 | 1 28 1 1 | 13 28 | (-) 5243 | 0.013295 |
| 3 1 2 1 | 4 28 1 1 | 16 28 | (+) 5246 | 0.022315 |
| 3 1 2 1 | 4 28 1 1 | 16 28 | (-) 5246 | -0.024966 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | 0.021728 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | -0.023735 |
| 3 1 2 1 | 10 28 1 1 | 22 28 | (+) 5252 | 0.015774 |
| 3 1 2 1 | 10 28 1 1 | 22 28 | (-) 5252 | -0.016866 |
| 3 1 2 1 | 14 28 1 1 | 26 28 | (+) 5256 | -0.019290 |
| 3 1 2 1 | 14 28 1 1 | 26 28 | (-) 5256 | 0.020724 |
| 3 1 2 1 | 2 1 1 2 | 14 29 | (-) 5286 | 0.021183 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.018073 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | -0.028460 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.032301 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (+) 5292 | 0.013936 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | -0.014874 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | 0.021055 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.022417 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.012390 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.012921 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.020649 |
| 2 1 3 1 | 5 27 1 1 | 32 27 | (+) 5220 | -0.007791 |
| 2 1 3 1 | 5 27 1 1 | 32 27 | (-) 5220 | 0.008831 |
| 2 1 3 1 | 12 27 1 1 | 39 27 | (+) 5227 | 0.008718 |
| 2 1 3 1 | 12 27 1 1 | 39 27 | (-) 5227 | -0.011391 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.023603 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.020239 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | 0.012732 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | -0.013132 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | 0.010360 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | -0.010851 |
| 4 2 1 2 | 2 1 2 1 | 8 57 | (+) 6456 | 0.008343 |
| 4 2 1 2 | 2 1 2 1 | 8 57 | (-) 6456 | -0.009002 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | -0.010263 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.011103 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.012895 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.020602 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | -0.008320 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.014185 |
| 4 2 1 2 | 1 3 1 1 | 1 59 | (+) 6533 | -0.011722 |
| 4 2 1 2 | 1 3 1 1 | 1 59 | (-) 6533 | 0.013269 |
| 4 2 1 2 | 4 3 1 1 | 4 59 | (+) 6536 | 0.022262 |
| 4 2 1 2 | 4 3 1 1 | 4 59 | (-) 6536 | -0.024907 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | 0.021676 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | -0.023680 |
| 4 2 1 2 | 4 3 2 1 | 10 59 | (+) 6542 | 0.015738 |
| 4 2 1 2 | 4 3 2 1 | 10 59 | (-) 6542 | -0.016828 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | 0.023558 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | -0.020187 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.036296 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | -0.016914 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | -0.025413 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.010859 |
| 3 2 2 2 | 8 2 1 1 | 20 58 | (+) 6510 | -0.007773 |
| 3 2 2 2 | 8 2 1 1 | 20 58 | (-) 6510 | 0.008811 |
| 3 2 2 2 | 15 2 1 1 | 27 58 | (+) 6517 | 0.008697 |
| 3 2 2 2 | 15 2 1 1 | 27 58 | (-) 6517 | -0.011364 |
| 3 2 2 2 | 2 3 1 1 | 14 59 | (+) 6546 | -0.019246 |
| 3 2 2 2 | 2 3 1 1 | 14 59 | (-) 6546 | 0.020677 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.011235 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.018169 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.012633 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.012359 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.027800 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (-) 6561 | 0.021139 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | -0.018031 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | 0.032222 |
| 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | -0.014841 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | -0.022366 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.018061 |
| 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | 0.028390 |
| 2 2 3 2 | 13 13 1 1 | 40 69 | (+) 6992 | -0.013903 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.011585 |
| 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | -0.021007 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.196364
Printed all double excitations greater than 0.007592
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 86
Number of t2 amplitudes : 8804
Total number of amplitudes in ccsd : 8890
Iter. 1: Coupled cluster RSTAR energy : -107.2535323349152492
Iter. 1: Coupled cluster CCSD energy : -107.2390670207482657
Iter. 2: Coupled cluster CCSD energy : -107.2424539806072801
Iter. 3: Coupled cluster CCSD energy : -107.2446694138608763
Iter. 4: Coupled cluster CCSD energy : -107.2444202252636245
Iter. 5: Coupled cluster CCSD energy : -107.2442855441183411
Iter. 6: Coupled cluster CCSD energy : -107.2442594304755801
Iter. 7: Coupled cluster CCSD energy : -107.2442456652959208
Iter. 8: Coupled cluster CCSD energy : -107.2442352454507244
Iter. 9: Coupled cluster CCSD energy : -107.2442366507357718
Iter. 10: Coupled cluster CCSD energy : -107.2442368048107824
Iter. 11: Coupled cluster CCSD energy : -107.2442371869425273
Iter. 12: Coupled cluster CCSD energy : -107.2442372433070972
Iter. 13: Coupled cluster CCSD energy : -107.2442371636932137
Iter. 14: Coupled cluster CCSD energy : -107.2442371038313524
Iter. 15: Coupled cluster CCSD energy : -107.2442370954958761
CCSD energy converged to within 0.10D-07 is -107.244237095496
Final 2-norm of the CC vector function: 2.30355983D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9643675541
Total RSTAR energy: -107.2535323349
Total CCSD energy: -107.2442370955
+--------------------------------------------+
! 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: 8890
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 0.2246153975 6.1120958814
2 0.2651930475 7.2162699043
3 0.2794589685 7.6044653641
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.019621697975325
@@ 1 2 -106.979044048033643
@@ 1 3 -106.964778126946868
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1121 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0532 %
Double Excitation Contribution : 4.9468 %
||T1||/||T2|| : 4.3835
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 | 29 | | 0.879103 |
| 1 1 | 2 2 | 30 | | -0.345141 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 32 29 | 525 | 0.057044 |
| 1 1 1 1 | 8 1 2 2 | 36 29 | 659 | 0.062882 |
| 1 1 1 1 | 10 1 2 2 | 38 29 | 732 | 0.047454 |
| 1 1 1 1 | 14 1 2 2 | 42 29 | 890 | -0.062563 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | 1740 | -0.056820 |
| 2 1 2 1 | 9 1 1 2 | 65 29 | 2109 | 0.050936 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | 2730 | -0.056820 |
| 3 1 3 1 | 9 1 1 2 | 80 29 | 3189 | 0.050936 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9576
Printed all single excitations greater than 0.194990
Printed all double excitations greater than 0.044483
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2163 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0450 %
Double Excitation Contribution : 4.9550 %
||T1||/||T2|| : 4.3797
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 57 | | -0.588479 |
| 2 2 | 2 1 | 58 | | 0.317396 |
| 3 3 | 1 1 | 72 | | 0.588479 |
| 3 3 | 2 1 | 73 | | -0.317396 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | 0.054470 |
| 2 2 2 2 | 9 1 1 1 | 65 57 | 2137 | -0.046321 |
| 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | -0.054470 |
| 3 3 3 3 | 9 1 1 1 | 80 72 | 3232 | 0.046321 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9510
Printed all single excitations greater than 0.194982
Printed all double excitations greater than 0.044520
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6045 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8926 %
Double Excitation Contribution : 5.1074 %
||T1||/||T2|| : 4.3104
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 57 | | 0.620661 |
| 2 2 | 2 1 | 58 | | -0.270754 |
| 3 3 | 1 1 | 72 | | 0.620661 |
| 3 3 | 2 1 | 73 | | -0.270754 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | -0.053327 |
| 2 2 2 2 | 9 1 1 1 | 65 57 | 2137 | 0.048105 |
| 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | -0.053327 |
| 3 3 3 3 | 9 1 1 1 | 80 72 | 3232 | 0.048105 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.194826
Printed all double excitations greater than 0.045199
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 17694
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 0.2198159684 5.9814967704
2 0.2583217739 7.0292930396
3 0.2627699048 7.1503328386
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.024421127141181
@@ 1 2 -106.985915321588152
@@ 1 3 -106.981467190687241
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9815 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3602 %
Double Excitation Contribution (+/-): 0.4672 % / 1.1726 %
||T1||/||T2|| : 7.7449
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 | 29 | | 0.871809 |
| 1 1 | 2 2 | 30 | | -0.365116 |
| 1 1 | 4 2 | 32 | | -0.229228 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 1 2 2 | 36 29 | (-) 659 | 0.029460 |
| 1 1 1 1 | 14 1 2 2 | 42 29 | (-) 890 | -0.030851 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | -0.028394 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | -0.028394 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.198353
Printed all double excitations greater than 0.025611
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0293 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4593 %
Double Excitation Contribution (+/-): 0.5378 % / 1.0029 %
||T1||/||T2|| : 7.9941
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 57 | | 0.576210 |
| 2 2 | 2 1 | 58 | | -0.331267 |
| 3 3 | 1 1 | 72 | | 0.576210 |
| 3 3 | 2 1 | 73 | | -0.331267 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 6 1 1 | 57 6 | (+) 1602 | -0.005212 |
| 2 1 2 1 | 1 6 1 1 | 57 6 | (-) 1602 | 0.006661 |
| 2 1 2 1 | 1 13 1 1 | 57 13 | (+) 1609 | 0.005626 |
| 2 1 2 1 | 1 13 1 1 | 57 13 | (-) 1609 | -0.009011 |
| 2 1 2 1 | 2 13 1 1 | 58 13 | (-) 1666 | 0.005083 |
| 2 1 2 1 | 1 1 1 2 | 57 29 | (-) 1625 | 0.007611 |
| 2 1 2 1 | 2 1 1 2 | 58 29 | (-) 1682 | -0.005469 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | 0.005367 |
| 2 1 2 1 | 1 4 1 2 | 57 32 | (+) 1628 | 0.012085 |
| 2 1 2 1 | 1 4 1 2 | 57 32 | (-) 1628 | -0.013643 |
| 2 1 2 1 | 2 4 1 2 | 58 32 | (+) 1685 | -0.007057 |
| 2 1 2 1 | 2 4 1 2 | 58 32 | (-) 1685 | 0.008262 |
| 2 1 2 1 | 1 8 1 2 | 57 36 | (+) 1632 | 0.013339 |
| 2 1 2 1 | 1 8 1 2 | 57 36 | (-) 1632 | -0.015211 |
| 2 1 2 1 | 2 8 1 2 | 58 36 | (+) 1689 | -0.008807 |
| 2 1 2 1 | 2 8 1 2 | 58 36 | (-) 1689 | 0.009851 |
| 2 1 2 1 | 1 10 1 2 | 57 38 | (+) 1634 | 0.010111 |
| 2 1 2 1 | 1 10 1 2 | 57 38 | (-) 1634 | -0.011855 |
| 2 1 2 1 | 2 10 1 2 | 58 38 | (+) 1691 | -0.005927 |
| 2 1 2 1 | 2 10 1 2 | 58 38 | (-) 1691 | 0.006862 |
| 2 1 2 1 | 1 14 1 2 | 57 42 | (+) 1638 | -0.012985 |
| 2 1 2 1 | 1 14 1 2 | 57 42 | (-) 1638 | 0.015757 |
| 2 1 2 1 | 2 14 1 2 | 58 42 | (+) 1695 | 0.007453 |
| 2 1 2 1 | 2 14 1 2 | 58 42 | (-) 1695 | -0.008970 |
| 3 1 3 1 | 1 6 1 1 | 72 6 | (+) 2562 | -0.005212 |
| 3 1 3 1 | 1 6 1 1 | 72 6 | (-) 2562 | 0.006661 |
| 3 1 3 1 | 1 13 1 1 | 72 13 | (+) 2569 | 0.005626 |
| 3 1 3 1 | 1 13 1 1 | 72 13 | (-) 2569 | -0.009011 |
| 3 1 3 1 | 2 13 1 1 | 73 13 | (-) 2641 | 0.005083 |
| 3 1 3 1 | 1 1 1 2 | 72 29 | (-) 2585 | 0.007611 |
| 3 1 3 1 | 2 1 1 2 | 73 29 | (-) 2657 | -0.005469 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | 0.005367 |
| 3 1 3 1 | 1 4 1 2 | 72 32 | (+) 2588 | 0.012085 |
| 3 1 3 1 | 1 4 1 2 | 72 32 | (-) 2588 | -0.013643 |
| 3 1 3 1 | 2 4 1 2 | 73 32 | (+) 2660 | -0.007057 |
| 3 1 3 1 | 2 4 1 2 | 73 32 | (-) 2660 | 0.008262 |
| 3 1 3 1 | 1 8 1 2 | 72 36 | (+) 2592 | 0.013339 |
| 3 1 3 1 | 1 8 1 2 | 72 36 | (-) 2592 | -0.015211 |
| 3 1 3 1 | 2 8 1 2 | 73 36 | (+) 2664 | -0.008807 |
| 3 1 3 1 | 2 8 1 2 | 73 36 | (-) 2664 | 0.009851 |
| 3 1 3 1 | 1 10 1 2 | 72 38 | (+) 2594 | 0.010111 |
| 3 1 3 1 | 1 10 1 2 | 72 38 | (-) 2594 | -0.011855 |
| 3 1 3 1 | 2 10 1 2 | 73 38 | (+) 2666 | -0.005927 |
| 3 1 3 1 | 2 10 1 2 | 73 38 | (-) 2666 | 0.006862 |
| 3 1 3 1 | 1 14 1 2 | 72 42 | (+) 2598 | -0.012985 |
| 3 1 3 1 | 1 14 1 2 | 72 42 | (-) 2598 | 0.015757 |
| 3 1 3 1 | 2 14 1 2 | 73 42 | (+) 2670 | 0.007453 |
| 3 1 3 1 | 2 14 1 2 | 73 42 | (-) 2670 | -0.008970 |
| 2 2 2 2 | 2 1 1 1 | 58 57 | (-) 1710 | 0.005374 |
| 2 2 2 2 | 3 1 1 1 | 59 57 | (-) 1768 | -0.020074 |
| 2 2 2 2 | 7 1 1 1 | 63 57 | (-) 2010 | 0.013805 |
| 2 2 2 2 | 8 1 1 1 | 64 57 | (-) 2073 | -0.005617 |
| 2 2 2 2 | 9 1 1 1 | 65 57 | (-) 2137 | 0.022223 |
| 2 2 2 2 | 11 1 1 1 | 67 57 | (-) 2268 | 0.004996 |
| 2 2 2 2 | 3 2 1 1 | 59 58 | (-) 1769 | 0.009710 |
| 2 2 2 2 | 7 2 1 1 | 63 58 | (-) 2011 | -0.008121 |
| 2 2 2 2 | 9 2 1 1 | 65 58 | (-) 2138 | -0.011962 |
| 2 2 2 2 | 9 3 1 1 | 65 59 | (-) 2139 | 0.006518 |
| 3 2 3 2 | 1 1 1 1 | 72 57 | (+) 2613 | -0.016098 |
| 3 2 3 2 | 2 1 1 1 | 73 57 | (+) 2685 | 0.012895 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | (+) 2758 | -0.018449 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | -0.015941 |
| 3 2 3 2 | 7 1 1 1 | 78 57 | (+) 3060 | 0.009188 |
| 3 2 3 2 | 7 1 1 1 | 78 57 | (-) 3060 | 0.010438 |
| 3 2 3 2 | 9 1 1 1 | 80 57 | (+) 3217 | 0.014180 |
| 3 2 3 2 | 9 1 1 1 | 80 57 | (-) 3217 | 0.016831 |
| 3 2 3 2 | 1 2 1 1 | 72 58 | (+) 2614 | 0.012895 |
| 3 2 3 2 | 2 2 1 1 | 73 58 | (+) 2686 | -0.010151 |
| 3 2 3 2 | 3 2 1 1 | 74 58 | (+) 2759 | 0.011633 |
| 3 2 3 2 | 3 2 1 1 | 74 58 | (-) 2759 | 0.007685 |
| 3 2 3 2 | 7 2 1 1 | 78 58 | (+) 3061 | -0.005969 |
| 3 2 3 2 | 7 2 1 1 | 78 58 | (-) 3061 | -0.006223 |
| 3 2 3 2 | 9 2 1 1 | 80 58 | (+) 3218 | -0.007573 |
| 3 2 3 2 | 9 2 1 1 | 80 58 | (-) 3218 | -0.008895 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | (+) 2615 | -0.018449 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | 0.015941 |
| 3 2 3 2 | 2 3 1 1 | 73 59 | (+) 2687 | 0.011633 |
| 3 2 3 2 | 2 3 1 1 | 73 59 | (-) 2687 | -0.007685 |
| 3 2 3 2 | 3 3 1 1 | 74 59 | (+) 2760 | -0.009857 |
| 3 2 3 2 | 1 7 1 1 | 72 63 | (+) 2619 | 0.009188 |
| 3 2 3 2 | 1 7 1 1 | 72 63 | (-) 2619 | -0.010438 |
| 3 2 3 2 | 2 7 1 1 | 73 63 | (+) 2691 | -0.005969 |
| 3 2 3 2 | 2 7 1 1 | 73 63 | (-) 2691 | 0.006223 |
| 3 2 3 2 | 1 9 1 1 | 72 65 | (+) 2621 | 0.014180 |
| 3 2 3 2 | 1 9 1 1 | 72 65 | (-) 2621 | -0.016831 |
| 3 2 3 2 | 2 9 1 1 | 73 65 | (+) 2693 | -0.007573 |
| 3 2 3 2 | 2 9 1 1 | 73 65 | (-) 2693 | 0.008895 |
| 3 3 3 3 | 2 1 1 1 | 73 72 | (-) 2700 | 0.005374 |
| 3 3 3 3 | 3 1 1 1 | 74 72 | (-) 2773 | -0.020074 |
| 3 3 3 3 | 7 1 1 1 | 78 72 | (-) 3075 | 0.013805 |
| 3 3 3 3 | 8 1 1 1 | 79 72 | (-) 3153 | -0.005617 |
| 3 3 3 3 | 9 1 1 1 | 80 72 | (-) 3232 | 0.022223 |
| 3 3 3 3 | 11 1 1 1 | 82 72 | (-) 3393 | 0.004996 |
| 3 3 3 3 | 3 2 1 1 | 74 73 | (-) 2774 | 0.009710 |
| 3 3 3 3 | 7 2 1 1 | 78 73 | (-) 3076 | -0.008121 |
| 3 3 3 3 | 9 2 1 1 | 80 73 | (-) 3233 | -0.011962 |
| 3 3 3 3 | 9 3 1 1 | 80 74 | (-) 3234 | 0.006518 |
| 2 2 1 1 | 10 1 2 1 | 25 1 | (-) 4042 | -0.006988 |
| 1 2 2 1 | 17 1 1 1 | 47 1 | (-) 4823 | 0.007519 |
| 4 2 3 1 | 4 1 1 1 | 62 1 | (-) 5633 | 0.007519 |
| 3 3 1 1 | 10 1 2 1 | 25 1 | (-) 6122 | -0.006988 |
| 4 3 2 1 | 4 1 1 1 | 34 1 | (-) 6383 | 0.007519 |
| 1 3 3 1 | 17 1 1 1 | 53 1 | (-) 7200 | -0.007519 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9463
Printed all single excitations greater than 0.198453
Printed all double excitations greater than 0.004965
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.1503 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3886 %
Double Excitation Contribution (+/-): 0.3915 % / 1.2198 %
||T1||/||T2|| : 7.8140
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 57 | | 0.591335 |
| 2 2 | 2 1 | 58 | | -0.327409 |
| 3 3 | 1 1 | 72 | | -0.591335 |
| 3 3 | 2 1 | 73 | | 0.327409 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 6 1 1 | 57 6 | (+) 1602 | -0.005174 |
| 2 1 2 1 | 1 6 1 1 | 57 6 | (-) 1602 | 0.007039 |
| 2 1 2 1 | 1 13 1 1 | 57 13 | (+) 1609 | 0.005635 |
| 2 1 2 1 | 1 13 1 1 | 57 13 | (-) 1609 | -0.009378 |
| 2 1 2 1 | 2 13 1 1 | 58 13 | (-) 1666 | 0.005156 |
| 2 1 2 1 | 1 1 1 2 | 57 29 | (-) 1625 | 0.006076 |
| 2 1 2 1 | 1 4 1 2 | 57 32 | (+) 1628 | 0.011954 |
| 2 1 2 1 | 1 4 1 2 | 57 32 | (-) 1628 | -0.014229 |
| 2 1 2 1 | 2 4 1 2 | 58 32 | (+) 1685 | -0.006554 |
| 2 1 2 1 | 2 4 1 2 | 58 32 | (-) 1685 | 0.008402 |
| 2 1 2 1 | 1 8 1 2 | 57 36 | (+) 1632 | 0.013280 |
| 2 1 2 1 | 1 8 1 2 | 57 36 | (-) 1632 | -0.015823 |
| 2 1 2 1 | 2 8 1 2 | 58 36 | (+) 1689 | -0.008303 |
| 2 1 2 1 | 2 8 1 2 | 58 36 | (-) 1689 | 0.009993 |
| 2 1 2 1 | 1 10 1 2 | 57 38 | (+) 1634 | 0.010160 |
| 2 1 2 1 | 1 10 1 2 | 57 38 | (-) 1634 | -0.012288 |
| 2 1 2 1 | 2 10 1 2 | 58 38 | (+) 1691 | -0.005630 |
| 2 1 2 1 | 2 10 1 2 | 58 38 | (-) 1691 | 0.006913 |
| 2 1 2 1 | 1 14 1 2 | 57 42 | (+) 1638 | -0.013147 |
| 2 1 2 1 | 1 14 1 2 | 57 42 | (-) 1638 | 0.016249 |
| 2 1 2 1 | 2 14 1 2 | 58 42 | (+) 1695 | 0.007176 |
| 2 1 2 1 | 2 14 1 2 | 58 42 | (-) 1695 | -0.008943 |
| 3 1 3 1 | 1 6 1 1 | 72 6 | (+) 2562 | 0.005174 |
| 3 1 3 1 | 1 6 1 1 | 72 6 | (-) 2562 | -0.007039 |
| 3 1 3 1 | 1 13 1 1 | 72 13 | (+) 2569 | -0.005635 |
| 3 1 3 1 | 1 13 1 1 | 72 13 | (-) 2569 | 0.009378 |
| 3 1 3 1 | 2 13 1 1 | 73 13 | (-) 2641 | -0.005156 |
| 3 1 3 1 | 1 1 1 2 | 72 29 | (-) 2585 | -0.006076 |
| 3 1 3 1 | 1 4 1 2 | 72 32 | (+) 2588 | -0.011954 |
| 3 1 3 1 | 1 4 1 2 | 72 32 | (-) 2588 | 0.014229 |
| 3 1 3 1 | 2 4 1 2 | 73 32 | (+) 2660 | 0.006554 |
| 3 1 3 1 | 2 4 1 2 | 73 32 | (-) 2660 | -0.008402 |
| 3 1 3 1 | 1 8 1 2 | 72 36 | (+) 2592 | -0.013280 |
| 3 1 3 1 | 1 8 1 2 | 72 36 | (-) 2592 | 0.015823 |
| 3 1 3 1 | 2 8 1 2 | 73 36 | (+) 2664 | 0.008303 |
| 3 1 3 1 | 2 8 1 2 | 73 36 | (-) 2664 | -0.009993 |
| 3 1 3 1 | 1 10 1 2 | 72 38 | (+) 2594 | -0.010160 |
| 3 1 3 1 | 1 10 1 2 | 72 38 | (-) 2594 | 0.012288 |
| 3 1 3 1 | 2 10 1 2 | 73 38 | (+) 2666 | 0.005630 |
| 3 1 3 1 | 2 10 1 2 | 73 38 | (-) 2666 | -0.006913 |
| 3 1 3 1 | 1 14 1 2 | 72 42 | (+) 2598 | 0.013147 |
| 3 1 3 1 | 1 14 1 2 | 72 42 | (-) 2598 | -0.016249 |
| 3 1 3 1 | 2 14 1 2 | 73 42 | (+) 2670 | -0.007176 |
| 3 1 3 1 | 2 14 1 2 | 73 42 | (-) 2670 | 0.008943 |
| 2 2 2 2 | 2 1 1 1 | 58 57 | (-) 1710 | 0.005753 |
| 2 2 2 2 | 3 1 1 1 | 59 57 | (-) 1768 | -0.021087 |
| 2 2 2 2 | 7 1 1 1 | 63 57 | (-) 2010 | 0.014289 |
| 2 2 2 2 | 8 1 1 1 | 64 57 | (-) 2073 | -0.005827 |
| 2 2 2 2 | 9 1 1 1 | 65 57 | (-) 2137 | 0.022930 |
| 2 2 2 2 | 11 1 1 1 | 67 57 | (-) 2268 | 0.005126 |
| 2 2 2 2 | 3 2 1 1 | 59 58 | (-) 1769 | 0.009971 |
| 2 2 2 2 | 7 2 1 1 | 63 58 | (-) 2011 | -0.008156 |
| 2 2 2 2 | 9 2 1 1 | 65 58 | (-) 2138 | -0.011919 |
| 2 2 2 2 | 9 3 1 1 | 65 59 | (-) 2139 | 0.005928 |
| 3 2 3 2 | 1 1 1 1 | 72 57 | (-) 2613 | -0.018942 |
| 3 2 3 2 | 2 1 1 1 | 73 57 | (-) 2685 | 0.015092 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | (+) 2758 | -0.014480 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | -0.021891 |
| 3 2 3 2 | 7 1 1 1 | 78 57 | (+) 3060 | 0.008977 |
| 3 2 3 2 | 7 1 1 1 | 78 57 | (-) 3060 | 0.011453 |
| 3 2 3 2 | 9 1 1 1 | 80 57 | (+) 3217 | 0.014298 |
| 3 2 3 2 | 9 1 1 1 | 80 57 | (-) 3217 | 0.017730 |
| 3 2 3 2 | 1 2 1 1 | 72 58 | (-) 2614 | 0.015092 |
| 3 2 3 2 | 2 2 1 1 | 73 58 | (-) 2686 | -0.011601 |
| 3 2 3 2 | 3 2 1 1 | 74 58 | (+) 2759 | 0.006836 |
| 3 2 3 2 | 3 2 1 1 | 74 58 | (-) 2759 | 0.013346 |
| 3 2 3 2 | 7 2 1 1 | 78 58 | (+) 3061 | -0.005366 |
| 3 2 3 2 | 7 2 1 1 | 78 58 | (-) 3061 | -0.007047 |
| 3 2 3 2 | 9 2 1 1 | 80 58 | (+) 3218 | -0.007195 |
| 3 2 3 2 | 9 2 1 1 | 80 58 | (-) 3218 | -0.009202 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | (+) 2615 | 0.014480 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | -0.021891 |
| 3 2 3 2 | 2 3 1 1 | 73 59 | (+) 2687 | -0.006836 |
| 3 2 3 2 | 2 3 1 1 | 73 59 | (-) 2687 | 0.013346 |
| 3 2 3 2 | 3 3 1 1 | 74 59 | (-) 2760 | -0.010769 |
| 3 2 3 2 | 1 7 1 1 | 72 63 | (+) 2619 | -0.008977 |
| 3 2 3 2 | 1 7 1 1 | 72 63 | (-) 2619 | 0.011453 |
| 3 2 3 2 | 2 7 1 1 | 73 63 | (+) 2691 | 0.005366 |
| 3 2 3 2 | 2 7 1 1 | 73 63 | (-) 2691 | -0.007047 |
| 3 2 3 2 | 1 9 1 1 | 72 65 | (+) 2621 | -0.014298 |
| 3 2 3 2 | 1 9 1 1 | 72 65 | (-) 2621 | 0.017730 |
| 3 2 3 2 | 2 9 1 1 | 73 65 | (+) 2693 | 0.007195 |
| 3 2 3 2 | 2 9 1 1 | 73 65 | (-) 2693 | -0.009202 |
| 3 3 3 3 | 2 1 1 1 | 73 72 | (-) 2700 | -0.005753 |
| 3 3 3 3 | 3 1 1 1 | 74 72 | (-) 2773 | 0.021087 |
| 3 3 3 3 | 7 1 1 1 | 78 72 | (-) 3075 | -0.014289 |
| 3 3 3 3 | 8 1 1 1 | 79 72 | (-) 3153 | 0.005827 |
| 3 3 3 3 | 9 1 1 1 | 80 72 | (-) 3232 | -0.022930 |
| 3 3 3 3 | 11 1 1 1 | 82 72 | (-) 3393 | -0.005126 |
| 3 3 3 3 | 3 2 1 1 | 74 73 | (-) 2774 | -0.009971 |
| 3 3 3 3 | 7 2 1 1 | 78 73 | (-) 3076 | 0.008156 |
| 3 3 3 3 | 9 2 1 1 | 80 73 | (-) 3233 | 0.011919 |
| 3 3 3 3 | 9 3 1 1 | 80 74 | (-) 3234 | -0.005928 |
| 2 2 1 1 | 10 1 2 1 | 25 1 | (-) 4042 | -0.007188 |
| 1 2 2 1 | 17 1 1 1 | 47 1 | (-) 4823 | 0.007722 |
| 4 2 3 1 | 4 1 1 1 | 62 1 | (-) 5633 | 0.007622 |
| 3 3 1 1 | 10 1 2 1 | 25 1 | (-) 6122 | 0.007188 |
| 4 3 2 1 | 4 1 1 1 | 34 1 | (-) 6383 | -0.007622 |
| 1 3 3 1 | 17 1 1 1 | 53 1 | (-) 7200 | 0.007722 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.198382
Printed all double excitations greater than 0.005078
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 8256
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 0.2070183865 5.6332568536
2 0.2824126290 7.6848385534
3 0.2882851267 7.8446373446
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.037218708994473
@@ 2 2 -106.961824466499124
@@ 2 3 -106.955951968796214
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6333 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9261 %
Double Excitation Contribution : 5.0739 %
||T1||/||T2|| : 4.3253
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.876485 |
| 1 2 | 2 1 | 32 | | -0.348675 |
| 1 2 | 4 1 | 34 | | -0.203330 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 15 14 1 2 | 15 42 | 2639 | -0.072148 |
| 2 1 1 1 | 6 14 2 2 | 21 42 | 2645 | 0.067838 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | 2654 | -0.057156 |
| 1 1 2 1 | 26 13 1 2 | 56 41 | 2616 | 0.049389 |
| 1 1 2 1 | 6 14 1 2 | 36 42 | 2660 | 0.051334 |
| 4 1 3 1 | 4 13 1 2 | 62 41 | 2622 | -0.048525 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.194860
Printed all double excitations greater than 0.045051
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6848 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0374 %
Double Excitation Contribution : 4.9626 %
||T1||/||T2|| : 4.3761
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 | 16 | | 0.823828 |
| 2 1 | 2 2 | 17 | | -0.463107 |
| 2 1 | 3 2 | 18 | | 0.210472 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.055439 |
| 2 1 1 1 | 11 22 1 1 | 11 22 | 1355 | 0.048725 |
| 2 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.053527 |
| 2 1 1 1 | 11 22 2 1 | 26 22 | 1370 | 0.048184 |
| 1 1 2 1 | 12 21 1 1 | 42 21 | 1322 | 0.048887 |
| 1 1 2 1 | 16 21 1 1 | 46 21 | 1326 | 0.055801 |
| 1 1 2 1 | 22 21 1 1 | 52 21 | 1332 | -0.057947 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.194974
Printed all double excitations greater than 0.044554
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8446 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0868 %
Double Excitation Contribution : 4.9132 %
||T1||/||T2|| : 4.3993
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.302612 |
| 1 2 | 2 1 | 32 | | 0.716201 |
| 1 2 | 3 1 | 33 | | -0.504926 |
| 1 2 | 6 1 | 36 | | 0.200719 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 7 15 1 2 | 37 43 | 2725 | -0.059949 |
| 1 1 2 1 | 13 15 1 2 | 43 43 | 2731 | 0.058095 |
| 1 1 2 1 | 22 15 1 2 | 52 43 | 2740 | -0.045825 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9533
Printed all single excitations greater than 0.195025
Printed all double excitations greater than 0.044331
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 16448
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 0.2047543845 5.5716502245
2 0.2799922819 7.6189775598
3 0.2840361051 7.7290155847
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.039482711026835
@@ 2 2 -106.964244813553179
@@ 2 3 -106.960200990422152
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5717 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3135 %
Double Excitation Contribution (+/-): 0.4351 % / 1.2514 %
||T1||/||T2|| : 7.6352
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.877298 |
| 1 2 | 2 1 | 32 | | -0.372047 |
| 1 2 | 4 1 | 34 | | -0.225363 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 15 14 1 2 | 15 42 | (-) 2639 | 0.035392 |
| 2 1 1 1 | 6 14 2 2 | 21 42 | (-) 2645 | -0.033838 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | (-) 2654 | 0.028762 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.198306
Printed all double excitations greater than 0.025973
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6190 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3864 %
Double Excitation Contribution (+/-): 0.4067 % / 1.2070 %
||T1||/||T2|| : 7.8085
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 | 16 | | 0.805231 |
| 2 1 | 2 2 | 17 | | -0.470752 |
| 2 1 | 3 2 | 18 | | 0.225016 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | 0.026214 |
| 2 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | 0.026283 |
| 1 1 2 1 | 16 21 1 1 | 46 21 | (-) 1326 | -0.026933 |
| 1 1 2 1 | 22 21 1 1 | 52 21 | (-) 1332 | 0.028385 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.198380
Printed all double excitations greater than 0.025406
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.7290 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3765 %
Double Excitation Contribution (+/-): 0.4140 % / 1.2094 %
||T1||/||T2|| : 7.7844
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.327073 |
| 1 2 | 2 1 | 32 | | 0.683686 |
| 1 2 | 3 1 | 33 | | -0.501781 |
| 1 2 | 6 1 | 36 | | 0.227556 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 7 15 1 2 | 37 43 | (-) 2725 | 0.026619 |
| 1 1 2 1 | 13 15 1 2 | 43 43 | (-) 2731 | -0.027268 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9378
Printed all single excitations greater than 0.198370
Printed all double excitations greater than 0.025483
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 8256
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 0.2070183865 5.6332568536
2 0.2824126290 7.6848385534
3 0.2882851267 7.8446373446
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.037218708994473
@@ 3 2 -106.961824466499124
@@ 3 3 -106.955951968796214
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6333 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9261 %
Double Excitation Contribution : 5.0739 %
||T1||/||T2|| : 4.3253
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 37 | | 0.876485 |
| 1 3 | 2 1 | 38 | | -0.348675 |
| 1 3 | 4 1 | 40 | | -0.203330 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 22 1 2 | 2 50 | 3138 | -0.048525 |
| 3 1 1 1 | 4 22 2 2 | 19 50 | 3155 | -0.057156 |
| 3 1 1 1 | 10 22 2 2 | 25 50 | 3161 | 0.051334 |
| 4 1 2 1 | 4 22 1 2 | 34 50 | 3170 | -0.072148 |
| 1 1 3 1 | 24 21 1 2 | 60 49 | 3132 | 0.049389 |
| 1 1 3 1 | 4 22 1 2 | 40 50 | 3176 | 0.067838 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.194860
Printed all double excitations greater than 0.045051
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6848 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0374 %
Double Excitation Contribution : 4.9626 %
||T1||/||T2|| : 4.3761
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 | 16 | | 0.823828 |
| 3 1 | 2 2 | 17 | | -0.463107 |
| 3 1 | 3 2 | 18 | | 0.210472 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.053527 |
| 3 1 1 1 | 11 22 1 1 | 11 22 | 1355 | 0.048184 |
| 3 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.055439 |
| 3 1 1 1 | 11 22 2 1 | 26 22 | 1370 | 0.048725 |
| 1 1 3 1 | 6 21 1 1 | 42 21 | 1322 | 0.048887 |
| 1 1 3 1 | 10 21 1 1 | 46 21 | 1326 | 0.055801 |
| 1 1 3 1 | 16 21 1 1 | 52 21 | 1332 | -0.057947 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.194974
Printed all double excitations greater than 0.044554
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8446 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0868 %
Double Excitation Contribution : 4.9132 %
||T1||/||T2|| : 4.3993
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 37 | | 0.302612 |
| 1 3 | 2 1 | 38 | | 0.716201 |
| 1 3 | 3 1 | 39 | | -0.504926 |
| 1 3 | 6 1 | 42 | | 0.200719 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 5 23 1 2 | 41 51 | 3241 | -0.045825 |
| 1 1 3 1 | 20 23 1 2 | 56 51 | 3256 | -0.059949 |
| 1 1 3 1 | 26 23 1 2 | 62 51 | 3262 | 0.058095 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9533
Printed all single excitations greater than 0.195025
Printed all double excitations greater than 0.044331
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 16448
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 0.2047543845 5.5716502245
2 0.2799922819 7.6189775598
3 0.2840361051 7.7290155847
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.039482711026835
@@ 3 2 -106.964244813553179
@@ 3 3 -106.960200990422138
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5717 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3135 %
Double Excitation Contribution (+/-): 0.4351 % / 1.2514 %
||T1||/||T2|| : 7.6352
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 37 | | 0.877298 |
| 1 3 | 2 1 | 38 | | -0.372047 |
| 1 3 | 4 1 | 40 | | -0.225363 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 22 2 2 | 19 50 | (-) 3155 | 0.028762 |
| 4 1 2 1 | 4 22 1 2 | 34 50 | (-) 3170 | 0.035392 |
| 1 1 3 1 | 4 22 1 2 | 40 50 | (-) 3176 | -0.033838 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.198306
Printed all double excitations greater than 0.025973
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6190 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3864 %
Double Excitation Contribution (+/-): 0.4067 % / 1.2070 %
||T1||/||T2|| : 7.8085
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 | 16 | | 0.805231 |
| 3 1 | 2 2 | 17 | | -0.470752 |
| 3 1 | 3 2 | 18 | | 0.225016 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | 0.026283 |
| 3 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | 0.026214 |
| 1 1 3 1 | 10 21 1 1 | 46 21 | (-) 1326 | -0.026933 |
| 1 1 3 1 | 16 21 1 1 | 52 21 | (-) 1332 | 0.028385 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.198380
Printed all double excitations greater than 0.025406
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.7290 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3765 %
Double Excitation Contribution (+/-): 0.4140 % / 1.2094 %
||T1||/||T2|| : 7.7844
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 37 | | 0.327073 |
| 1 3 | 2 1 | 38 | | 0.683686 |
| 1 3 | 3 1 | 39 | | -0.501781 |
| 1 3 | 6 1 | 42 | | 0.227556 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 20 23 1 2 | 56 51 | (-) 3256 | 0.026619 |
| 1 1 3 1 | 26 23 1 2 | 62 51 | (-) 3262 | -0.027268 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9378
Printed all single excitations greater than 0.198370
Printed all double excitations greater than 0.025483
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 7750
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 0.2651929864 7.2162682430
2 0.2663839559 7.2486761719
3 0.3478517681 9.4655281095
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.979044109086303
@@ 4 2 -106.977853139577249
@@ 4 3 -106.896385327410812
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2163 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8661 %
Double Excitation Contribution : 5.1339 %
||T1||/||T2|| : 4.2986
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 28 | | 0.587925 |
| 2 3 | 2 1 | 29 | | -0.317088 |
| 3 2 | 1 1 | 13 | | 0.587925 |
| 3 2 | 2 1 | 14 | | -0.317087 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | 0.045830 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.048517 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.048517 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | 0.045830 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9494
Printed all single excitations greater than 0.194798
Printed all double excitations greater than 0.045316
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2487 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0825 %
Double Excitation Contribution : 4.9175 %
||T1||/||T2|| : 4.3972
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 28 | | -0.589834 |
| 2 3 | 2 1 | 29 | | 0.316099 |
| 3 2 | 1 1 | 13 | | 0.589836 |
| 3 2 | 2 1 | 14 | | -0.316100 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | 0.045783 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.047651 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | 0.047651 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | -0.045783 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9510
Printed all single excitations greater than 0.195020
Printed all double excitations greater than 0.044351
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4655 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0521 %
Double Excitation Contribution : 4.9479 %
||T1||/||T2|| : 4.3830
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 28 | | 0.346234 |
| 2 3 | 2 1 | 29 | | 0.575473 |
| 3 2 | 1 1 | 13 | | 0.346306 |
| 3 2 | 2 1 | 14 | | 0.575595 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | -0.046951 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | 5279 | 0.044605 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | -0.046941 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | 6584 | 0.044595 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9543
Printed all single excitations greater than 0.194989
Printed all double excitations greater than 0.044488
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 15458
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 0.2627693922 7.1503188904
2 0.2660520896 7.2396456288
3 0.3473040565 9.4506241200
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.981467703273324
@@ 4 2 -106.978185005939366
@@ 4 3 -106.896933038962246
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1503 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3887 %
Double Excitation Contribution (+/-): 0.3916 % / 1.2197 %
||T1||/||T2|| : 7.8141
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 28 | | 0.591351 |
| 2 3 | 2 1 | 29 | | -0.327360 |
| 3 2 | 1 1 | 13 | | 0.591354 |
| 3 2 | 2 1 | 14 | | -0.327360 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | 0.007188 |
| 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | -0.007188 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | -0.007623 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | -0.007723 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | 0.007723 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | -0.007623 |
| 4 1 1 1 | 5 26 2 1 | 11 26 | (-) 5157 | 0.006077 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | -0.014536 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.005828 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.023024 |
| 4 1 1 1 | 1 27 2 1 | 7 27 | (-) 5195 | -0.005096 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.008434 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | -0.012858 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | 0.008438 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | 0.012048 |
| 4 1 1 1 | 3 3 1 2 | 3 31 | (-) 5359 | 0.005955 |
| 4 1 1 1 | 3 3 2 2 | 9 31 | (-) 5365 | -0.005965 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | 0.011955 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | -0.014227 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | 0.013282 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | -0.015824 |
| 3 1 2 1 | 8 26 1 1 | 20 26 | (+) 5166 | 0.010162 |
| 3 1 2 1 | 8 26 1 1 | 20 26 | (-) 5166 | -0.012288 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | -0.013150 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.016248 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.009347 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.014482 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.019225 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | 0.008977 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | -0.011205 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.014300 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.017634 |
| 3 1 2 1 | 4 28 1 1 | 16 28 | (+) 5246 | -0.006553 |
| 3 1 2 1 | 4 28 1 1 | 16 28 | (-) 5246 | 0.008400 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | -0.008302 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | 0.009990 |
| 3 1 2 1 | 10 28 1 1 | 22 28 | (+) 5252 | -0.005629 |
| 3 1 2 1 | 10 28 1 1 | 22 28 | (-) 5252 | 0.006910 |
| 3 1 2 1 | 14 28 1 1 | 26 28 | (+) 5256 | 0.007176 |
| 3 1 2 1 | 14 28 1 1 | 26 28 | (-) 5256 | -0.008940 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.005272 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | 0.006833 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | -0.010452 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (+) 5292 | -0.005365 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | 0.006760 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | -0.007193 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | 0.009065 |
| 3 1 2 1 | 6 28 1 2 | 18 56 | (+) 6424 | -0.005175 |
| 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | 0.007040 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | (+) 6431 | 0.005637 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.009379 |
| 2 1 3 1 | 3 25 1 1 | 30 25 | (+) 5134 | -0.005176 |
| 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | 0.007040 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | (+) 5141 | 0.005637 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.009379 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.010514 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.011494 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.023754 |
| 2 1 3 1 | 12 27 1 1 | 39 27 | (-) 5227 | 0.005155 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | -0.005286 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.006329 |
| 2 1 3 1 | 14 28 1 2 | 41 56 | (-) 6447 | 0.006077 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | 0.011955 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | -0.014227 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | 0.013282 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | -0.015824 |
| 4 2 1 2 | 2 1 2 1 | 8 57 | (+) 6456 | 0.010162 |
| 4 2 1 2 | 2 1 2 1 | 8 57 | (-) 6456 | -0.012288 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | -0.013149 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.016248 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.011494 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.023754 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | -0.014536 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.005828 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.023024 |
| 4 2 1 2 | 4 2 2 1 | 10 58 | (-) 6500 | -0.005096 |
| 4 2 1 2 | 4 3 1 1 | 4 59 | (+) 6536 | -0.006553 |
| 4 2 1 2 | 4 3 1 1 | 4 59 | (-) 6536 | 0.008400 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | -0.008302 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | 0.009990 |
| 4 2 1 2 | 4 3 2 1 | 10 59 | (+) 6542 | -0.005629 |
| 4 2 1 2 | 4 3 2 1 | 10 59 | (-) 6542 | 0.006910 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | -0.005286 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.006329 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.012858 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | 0.008438 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.012047 |
| 4 2 1 2 | 6 6 1 1 | 6 62 | (-) 6664 | 0.005955 |
| 4 2 1 2 | 6 6 2 1 | 12 62 | (-) 6670 | -0.005965 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.008434 |
| 3 2 2 2 | 15 2 1 1 | 27 58 | (-) 6517 | 0.005155 |
| 3 2 2 2 | 2 3 1 1 | 14 59 | (+) 6546 | 0.007176 |
| 3 2 2 2 | 2 3 1 1 | 14 59 | (-) 6546 | -0.008940 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.009347 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.019225 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | -0.011205 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.017634 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.010514 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.005272 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.010452 |
| 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | 0.006760 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | 0.009065 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.014481 |
| 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.006833 |
| 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | -0.008977 |
| 2 2 3 2 | 13 13 1 1 | 40 69 | (+) 6992 | 0.005365 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.014300 |
| 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | 0.007193 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.198382
Printed all double excitations greater than 0.005078
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2396 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3240 %
Double Excitation Contribution (+/-): 0.4011 % / 1.2749 %
||T1||/||T2|| : 7.6594
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 28 | | -0.599324 |
| 2 3 | 2 1 | 29 | | 0.321553 |
| 3 2 | 1 1 | 13 | | 0.599310 |
| 3 2 | 2 1 | 14 | | -0.321546 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | 0.007306 |
| 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | 0.007306 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | -0.007756 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | -0.007756 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | -0.007757 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.007757 |
| 4 1 1 1 | 5 26 2 1 | 11 26 | (-) 5157 | 0.006151 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | -0.014831 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.005937 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.023405 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.008700 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | -0.013180 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | 0.008399 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | 0.011894 |
| 4 1 1 1 | 3 3 1 2 | 3 31 | (-) 5359 | 0.006510 |
| 4 1 1 1 | 3 3 2 2 | 9 31 | (-) 5365 | -0.005529 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | 0.012071 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | -0.014372 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | 0.013385 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | -0.015965 |
| 3 1 2 1 | 8 26 1 1 | 20 26 | (+) 5166 | 0.010253 |
| 3 1 2 1 | 8 26 1 1 | 20 26 | (-) 5166 | -0.012411 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | -0.013278 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.016421 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.009613 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.015107 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.019621 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | 0.009311 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | -0.011316 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.014715 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.017790 |
| 3 1 2 1 | 4 28 1 1 | 16 28 | (+) 5246 | -0.006400 |
| 3 1 2 1 | 4 28 1 1 | 16 28 | (-) 5246 | 0.008223 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | -0.008110 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | 0.009773 |
| 3 1 2 1 | 10 28 1 1 | 22 28 | (+) 5252 | -0.005488 |
| 3 1 2 1 | 10 28 1 1 | 22 28 | (-) 5252 | 0.006749 |
| 3 1 2 1 | 14 28 1 1 | 26 28 | (+) 5256 | 0.006999 |
| 3 1 2 1 | 14 28 1 1 | 26 28 | (-) 5256 | -0.008732 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.005395 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | 0.007015 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | -0.010436 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (+) 5292 | -0.005524 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | 0.006629 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | -0.007227 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | 0.008809 |
| 3 1 2 1 | 6 28 1 2 | 18 56 | (+) 6424 | 0.005244 |
| 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | -0.007140 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | (+) 6431 | -0.005701 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | 0.009493 |
| 2 1 3 1 | 3 25 1 1 | 30 25 | (+) 5134 | -0.005244 |
| 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | 0.007140 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | (+) 5141 | 0.005701 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.009493 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.012445 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.012617 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.024601 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | -0.007110 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.007224 |
| 2 1 3 1 | 14 28 1 2 | 41 56 | (-) 6447 | -0.006152 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | -0.012071 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | 0.014372 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | -0.013385 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | 0.015965 |
| 4 2 1 2 | 2 1 2 1 | 8 57 | (+) 6456 | -0.010254 |
| 4 2 1 2 | 2 1 2 1 | 8 57 | (-) 6456 | 0.012411 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | 0.013279 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | -0.016421 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | 0.012616 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.024602 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.014831 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | -0.005937 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | 0.023406 |
| 4 2 1 2 | 4 3 1 1 | 4 59 | (+) 6536 | 0.006400 |
| 4 2 1 2 | 4 3 1 1 | 4 59 | (-) 6536 | -0.008223 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | 0.008111 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | -0.009773 |
| 4 2 1 2 | 4 3 2 1 | 10 59 | (+) 6542 | 0.005488 |
| 4 2 1 2 | 4 3 2 1 | 10 59 | (-) 6542 | -0.006749 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | 0.007110 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | -0.007224 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.013180 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | -0.008399 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | -0.011894 |
| 4 2 1 2 | 6 6 1 1 | 6 62 | (-) 6664 | -0.006510 |
| 4 2 1 2 | 6 6 2 1 | 12 62 | (-) 6670 | 0.005529 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | -0.008700 |
| 3 2 2 2 | 2 3 1 1 | 14 59 | (+) 6546 | -0.006999 |
| 3 2 2 2 | 2 3 1 1 | 14 59 | (-) 6546 | 0.008732 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | 0.009613 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | -0.019622 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.011316 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | 0.017791 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | -0.012446 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | -0.005395 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | 0.010436 |
| 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | -0.006629 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | -0.008809 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | -0.015107 |
| 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | 0.007015 |
| 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.009311 |
| 2 2 3 2 | 13 13 1 1 | 40 69 | (+) 6992 | -0.005524 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | 0.014716 |
| 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | -0.007227 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.198317
Printed all double excitations greater than 0.005178
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4506 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3029 %
Double Excitation Contribution (+/-): 0.4428 % / 1.2543 %
||T1||/||T2|| : 7.6108
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 28 | | 0.362346 |
| 2 3 | 2 1 | 29 | | 0.577921 |
| 3 2 | 1 1 | 13 | | 0.361872 |
| 3 2 | 2 1 | 14 | | 0.577118 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 2 2 1 | 25 2 | (-) 89 | 0.007019 |
| 3 2 1 1 | 2 10 1 2 | 2 25 | (-) 1538 | -0.007030 |
| 1 2 3 1 | 11 2 1 1 | 47 2 | (-) 111 | -0.007462 |
| 1 2 3 1 | 26 2 1 1 | 62 2 | (-) 126 | -0.007519 |
| 3 1 1 2 | 2 4 1 1 | 2 34 | (-) 2114 | 0.007530 |
| 3 1 1 2 | 2 23 1 1 | 2 53 | (-) 3330 | -0.007473 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | -0.008593 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.014864 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.023167 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | -0.014329 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | 0.005663 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.022338 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | 0.007276 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | -0.008121 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | 0.007188 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | -0.008438 |
| 3 1 2 1 | 8 26 1 1 | 20 26 | (+) 5166 | 0.006210 |
| 3 1 2 1 | 8 26 1 1 | 20 26 | (-) 5166 | -0.007440 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | -0.008226 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.010105 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.012914 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.006747 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.011386 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.012060 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | 0.005252 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | -0.006389 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.009597 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.011560 |
| 3 1 2 1 | 1 28 1 1 | 13 28 | (-) 5243 | 0.005940 |
| 3 1 2 1 | 4 28 1 1 | 16 28 | (+) 5246 | 0.011461 |
| 3 1 2 1 | 4 28 1 1 | 16 28 | (-) 5246 | -0.014002 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | 0.013102 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | -0.015922 |
| 3 1 2 1 | 10 28 1 1 | 22 28 | (+) 5252 | 0.009956 |
| 3 1 2 1 | 10 28 1 1 | 22 28 | (-) 5252 | -0.012098 |
| 3 1 2 1 | 14 28 1 1 | 26 28 | (+) 5256 | -0.012942 |
| 3 1 2 1 | 14 28 1 1 | 26 28 | (-) 5256 | 0.016046 |
| 3 1 2 1 | 2 1 1 2 | 14 29 | (-) 5286 | 0.010082 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.008533 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | -0.014734 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.018750 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (+) 5292 | 0.008885 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | -0.011153 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | 0.013804 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.017095 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.005838 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.005831 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.006442 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.007983 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.014960 |
| 2 1 3 1 | 5 27 1 1 | 32 27 | (-) 5220 | 0.006858 |
| 2 1 3 1 | 12 27 1 1 | 39 27 | (+) 5227 | 0.005537 |
| 2 1 3 1 | 12 27 1 1 | 39 27 | (-) 5227 | -0.009221 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.011705 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.010740 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | 0.007285 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | -0.008132 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | 0.007198 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | -0.008449 |
| 4 2 1 2 | 2 1 2 1 | 8 57 | (+) 6456 | 0.006218 |
| 4 2 1 2 | 2 1 2 1 | 8 57 | (-) 6456 | -0.007450 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | -0.008236 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.010118 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.007991 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.014979 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | -0.008604 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.014884 |
| 4 2 1 2 | 1 3 1 1 | 1 59 | (-) 6533 | 0.005948 |
| 4 2 1 2 | 4 3 1 1 | 4 59 | (+) 6536 | 0.011477 |
| 4 2 1 2 | 4 3 1 1 | 4 59 | (-) 6536 | -0.014021 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | 0.013120 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | -0.015945 |
| 4 2 1 2 | 4 3 2 1 | 10 59 | (+) 6542 | 0.009970 |
| 4 2 1 2 | 4 3 2 1 | 10 59 | (-) 6542 | -0.012115 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | 0.011719 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | -0.010757 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.023199 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | -0.014350 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | 0.005671 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | -0.022369 |
| 3 2 2 2 | 8 2 1 1 | 20 58 | (-) 6510 | 0.006867 |
| 3 2 2 2 | 15 2 1 1 | 27 58 | (+) 6517 | 0.005545 |
| 3 2 2 2 | 15 2 1 1 | 27 58 | (-) 6517 | -0.009234 |
| 3 2 2 2 | 2 3 1 1 | 14 59 | (+) 6546 | -0.012960 |
| 3 2 2 2 | 2 3 1 1 | 14 59 | (-) 6546 | 0.016069 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.006756 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.012076 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | -0.006397 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.011576 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.006452 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.012931 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (-) 6561 | 0.010096 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | -0.008545 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | 0.018776 |
| 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | -0.011169 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | -0.017119 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.011400 |
| 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | 0.014756 |
| 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | -0.005259 |
| 2 2 3 2 | 13 13 1 1 | 40 69 | (+) 6992 | -0.008898 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.009609 |
| 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | -0.013824 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.198296
Printed all double excitations greater than 0.005211
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 86
Number of t2 amplitudes : 8804
Total number of amplitudes in ccsd : 8890
Iter. 1: Coupled cluster RSTAR energy : -107.2442370954958761
Iter. 1: Coupled cluster CC3 energy : -107.2542013010651374
Iter. 2: Coupled cluster CC3 energy : -107.2534607940856688
Iter. 3: Coupled cluster CC3 energy : -107.2536072296684324
Iter. 4: Coupled cluster CC3 energy : -107.2537126364836411
Iter. 5: Coupled cluster CC3 energy : -107.2537353266880302
Iter. 6: Coupled cluster CC3 energy : -107.2537238884808772
Iter. 7: Coupled cluster CC3 energy : -107.2537241606187450
Iter. 8: Coupled cluster CC3 energy : -107.2537257319448969
Iter. 9: Coupled cluster CC3 energy : -107.2537253793611143
Iter. 10: Coupled cluster CC3 energy : -107.2537255177691264
Iter. 11: Coupled cluster CC3 energy : -107.2537255599921338
Iter. 12: Coupled cluster CC3 energy : -107.2537255187095582
Iter. 13: Coupled cluster CC3 energy : -107.2537255183919314
CC3 energy converged to within 0.10D-07 is -107.253725518392
Final 2-norm of the CC vector function: 2.72297903D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9643675541
Total RSTAR energy: -107.2442370955
Total CC3 energy: -107.2537255184
+--------------------------------------------+
! 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: 8890
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= 0.279459
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2190433476 5.9604726901
2 0.2621846685 7.1344077475
3 0.2715574147 7.3894531452
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.034682170796614
@@ 1 2 -106.991540849927716
@@ 1 3 -106.982168103739966
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9605 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.6623 %
Double Excitation Contribution : 10.3377 %
||T1||/||T2|| : 2.9451
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 | 29 | | 0.856593 |
| 1 1 | 2 2 | 30 | | -0.330552 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 32 29 | 525 | 0.095672 |
| 1 1 1 1 | 8 1 2 2 | 36 29 | 659 | 0.088710 |
| 1 1 1 1 | 14 1 2 2 | 42 29 | 890 | -0.066977 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | 1740 | -0.102562 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | 2730 | -0.102562 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9410
Printed all single excitations greater than 0.189380
Printed all double excitations greater than 0.064305
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1344 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6203 %
Double Excitation Contribution : 9.3797 %
||T1||/||T2|| : 3.1083
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 57 | | -0.572687 |
| 2 2 | 2 1 | 58 | | 0.314266 |
| 3 3 | 1 1 | 72 | | 0.572687 |
| 3 3 | 2 1 | 73 | | -0.314266 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 58 57 | 1710 | -0.064828 |
| 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | 0.082783 |
| 3 3 3 3 | 2 1 1 1 | 73 72 | 2700 | 0.064828 |
| 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | -0.082783 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9357
Printed all single excitations greater than 0.190389
Printed all double excitations greater than 0.061253
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.3895 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.5712 %
Double Excitation Contribution : 11.4288 %
||T1||/||T2|| : 2.7838
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 57 | | 0.591931 |
| 2 2 | 2 1 | 58 | | -0.280649 |
| 3 3 | 1 1 | 72 | | 0.591931 |
| 3 3 | 2 1 | 73 | | -0.280649 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | -0.083815 |
| 3 2 3 2 | 1 1 1 1 | 72 57 | 2613 | -0.085814 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | 2758 | -0.074863 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | 2615 | -0.074863 |
| 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | -0.083815 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9439
Printed all single excitations greater than 0.188225
Printed all double excitations greater than 0.067613
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= 0.271557
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.219084 5.961579
2 0.262208 7.135056
3 0.271618 7.391097
Converged root to diff. -0.000060 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -106.982107681291652
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9616 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7090 %
Double Excitation Contribution : 10.2910 %
||T1||/||T2|| : 2.9525
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 | 29 | | 0.856826 |
| 1 1 | 2 2 | 30 | | -0.330607 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 32 29 | 525 | 0.095398 |
| 1 1 1 1 | 8 1 2 2 | 36 29 | 659 | 0.088567 |
| 1 1 1 1 | 14 1 2 2 | 42 29 | 890 | -0.066980 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | 1740 | -0.102246 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | 2730 | -0.102246 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9412
Printed all single excitations greater than 0.189430
Printed all double excitations greater than 0.064159
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1351 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6523 %
Double Excitation Contribution : 9.3477 %
||T1||/||T2|| : 3.1141
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 57 | | -0.572771 |
| 2 2 | 2 1 | 58 | | 0.314353 |
| 3 3 | 1 1 | 72 | | 0.572771 |
| 3 3 | 2 1 | 73 | | -0.314353 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 58 57 | 1710 | -0.064636 |
| 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | 0.082609 |
| 3 3 3 3 | 2 1 1 1 | 73 72 | 2700 | 0.064636 |
| 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | -0.082609 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9358
Printed all single excitations greater than 0.190423
Printed all double excitations greater than 0.061148
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.3911 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.6266 %
Double Excitation Contribution : 11.3734 %
||T1||/||T2|| : 2.7915
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 57 | | 0.592117 |
| 2 2 | 2 1 | 58 | | -0.280719 |
| 3 3 | 1 1 | 72 | | 0.592117 |
| 3 3 | 2 1 | 73 | | -0.280719 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | -0.083611 |
| 3 2 3 2 | 1 1 1 1 | 72 57 | 2613 | -0.085406 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | 2758 | -0.074628 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | 2615 | -0.074628 |
| 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | -0.083611 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9440
Printed all single excitations greater than 0.188283
Printed all double excitations greater than 0.067449
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= 0.262208
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.219137 5.963016
2 0.262237 7.135831
Converged root to diff. -0.000028 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -106.991488548909501
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9630 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7625 %
Double Excitation Contribution : 10.2375 %
||T1||/||T2|| : 2.9611
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 | 29 | | 0.857094 |
| 1 1 | 2 2 | 30 | | -0.330696 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 32 29 | 525 | 0.095080 |
| 1 1 1 1 | 8 1 2 2 | 36 29 | 659 | 0.088404 |
| 1 1 1 1 | 14 1 2 2 | 42 29 | 890 | -0.066987 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | 1740 | -0.101874 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | 2730 | -0.101874 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9413
Printed all single excitations greater than 0.189486
Printed all double excitations greater than 0.063992
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1358 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6895 %
Double Excitation Contribution : 9.3105 %
||T1||/||T2|| : 3.1210
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 57 | | -0.572881 |
| 2 2 | 2 1 | 58 | | 0.314431 |
| 3 3 | 1 1 | 72 | | 0.572881 |
| 3 3 | 2 1 | 73 | | -0.314431 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 58 57 | 1710 | -0.064412 |
| 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | 0.082408 |
| 3 3 3 3 | 2 1 1 1 | 73 72 | 2700 | 0.064412 |
| 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | -0.082408 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9359
Printed all single excitations greater than 0.190462
Printed all double excitations greater than 0.061026
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.219137
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.219373 5.969432
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.219373
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.219372 5.969420
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -107.034353353139281
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9694 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9962 %
Double Excitation Contribution : 10.0038 %
||T1||/||T2|| : 2.9994
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 | 29 | | 0.857999 |
| 1 1 | 2 2 | 30 | | -0.331512 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 32 29 | 525 | 0.093674 |
| 1 1 1 1 | 8 1 2 2 | 36 29 | 659 | 0.087665 |
| 1 1 1 1 | 14 1 2 2 | 42 29 | 890 | -0.067000 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | 1740 | -0.100206 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | 2730 | -0.100206 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9419
Printed all single excitations greater than 0.189733
Printed all double excitations greater than 0.063258
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 17694
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= 0.262770
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2161052712 5.8805235641
2 0.2571540694 6.9975181825
3 0.2607536601 7.0954680288
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.037620247204714
@@ 1 2 -106.996571449032416
@@ 1 3 -106.992971858303221
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8805 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1990 %
Double Excitation Contribution (+/-): 1.3601 % / 2.4408 %
||T1||/||T2|| : 5.0308
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 | 29 | | 0.869903 |
| 1 1 | 2 2 | 30 | | -0.354073 |
| 1 1 | 4 2 | 32 | | -0.219206 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 1 2 2 | 36 29 | (-) 659 | 0.042396 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | (+) 1740 | -0.047581 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | -0.051486 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | (+) 2730 | -0.047581 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | -0.051486 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.196162
Printed all double excitations greater than 0.038992
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9975 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7741 %
Double Excitation Contribution (+/-): 1.4127 % / 1.8131 %
||T1||/||T2|| : 5.4772
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 57 | | 0.574185 |
| 2 2 | 2 1 | 58 | | -0.331359 |
| 3 3 | 1 1 | 72 | | 0.574185 |
| 3 3 | 2 1 | 73 | | -0.331359 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 72 57 | (+) 2613 | -0.037723 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9383
Printed all single excitations greater than 0.196748
Printed all double excitations greater than 0.035921
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.0955 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6322 %
Double Excitation Contribution (+/-): 0.8910 % / 2.4767 %
||T1||/||T2|| : 5.3566
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 57 | | 0.585857 |
| 2 2 | 2 1 | 58 | | -0.327224 |
| 3 3 | 1 1 | 72 | | -0.585857 |
| 3 3 | 2 1 | 73 | | 0.327224 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 72 57 | (-) 2613 | -0.040335 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | -0.037680 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | -0.037680 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9514
Printed all single excitations greater than 0.196603
Printed all double excitations greater than 0.036703
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= 0.260754
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.216117 5.880830
2 0.257162 6.997730
3 0.260732 7.094887
Converged root to diff. 0.000021 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -106.992993223951899
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8808 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2038 %
Double Excitation Contribution (+/-): 1.3582 % / 2.4381 %
||T1||/||T2|| : 5.0341
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 | 29 | | 0.869934 |
| 1 1 | 2 2 | 30 | | -0.354060 |
| 1 1 | 4 2 | 32 | | -0.219223 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 1 2 2 | 36 29 | (-) 659 | 0.042374 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | (+) 1740 | -0.047544 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | -0.051447 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | (+) 2730 | -0.047544 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | -0.051447 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.196167
Printed all double excitations greater than 0.038968
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9977 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7773 %
Double Excitation Contribution (+/-): 1.4110 % / 1.8116 %
||T1||/||T2|| : 5.4800
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 57 | | 0.574207 |
| 2 2 | 2 1 | 58 | | -0.331349 |
| 3 3 | 1 1 | 72 | | 0.574207 |
| 3 3 | 2 1 | 73 | | -0.331349 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 72 57 | (+) 2613 | -0.037685 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9383
Printed all single excitations greater than 0.196751
Printed all double excitations greater than 0.035904
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.0949 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6322 %
Double Excitation Contribution (+/-): 0.8910 % / 2.4767 %
||T1||/||T2|| : 5.3566
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 57 | | 0.585857 |
| 2 2 | 2 1 | 58 | | -0.327224 |
| 3 3 | 1 1 | 72 | | -0.585857 |
| 3 3 | 2 1 | 73 | | 0.327224 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 72 57 | (-) 2613 | -0.040335 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | -0.037680 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | -0.037680 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9514
Printed all single excitations greater than 0.196603
Printed all double excitations greater than 0.036703
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= 0.257162
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.216137 5.881383
2 0.257172 6.998014
Converged root to diff. -0.000010 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -106.996553213617958
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8814 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2127 %
Double Excitation Contribution (+/-): 1.3542 % / 2.4331 %
||T1||/||T2|| : 5.0402
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 | 29 | | 0.869976 |
| 1 1 | 2 2 | 30 | | -0.354062 |
| 1 1 | 4 2 | 32 | | -0.219234 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 1 2 2 | 36 29 | (-) 659 | 0.042341 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | (+) 1740 | -0.047469 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | -0.051374 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | (+) 2730 | -0.047469 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | -0.051374 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.196176
Printed all double excitations greater than 0.038922
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9980 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7835 %
Double Excitation Contribution (+/-): 1.4076 % / 1.8089 %
||T1||/||T2|| : 5.4854
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 57 | | 0.574241 |
| 2 2 | 2 1 | 58 | | -0.331326 |
| 3 3 | 1 1 | 72 | | 0.574241 |
| 3 3 | 2 1 | 73 | | -0.331326 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 72 57 | (+) 2613 | -0.037604 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9383
Printed all single excitations greater than 0.196757
Printed all double excitations greater than 0.035869
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.216137
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.216284 5.885385
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.216284
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.216286 5.885429
Converged root to diff. -0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -107.037439964688602
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8854 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3088 %
Double Excitation Contribution (+/-): 1.3098 % / 2.3814 %
||T1||/||T2|| : 5.1080
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 | 29 | | 0.870159 |
| 1 1 | 2 2 | 30 | | -0.354498 |
| 1 1 | 4 2 | 32 | | -0.219753 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 1 2 2 | 36 29 | (-) 659 | 0.041982 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | (+) 1740 | -0.046609 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | -0.050572 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | (+) 2730 | -0.046609 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | -0.050572 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.196274
Printed all double excitations greater than 0.038425
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 8256
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= 0.288285
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2019547608 5.4954685894
2 0.2790800569 7.5941546549
3 0.2858321335 7.7778880051
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.051770757584109
@@ 2 2 -106.974645461445704
@@ 2 3 -106.967893384858286
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4955 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4478 %
Double Excitation Contribution : 10.5522 %
||T1||/||T2|| : 2.9115
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.851852 |
| 1 2 | 2 1 | 32 | | -0.334484 |
| 1 2 | 4 1 | 34 | | -0.196290 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 14 1 2 | 13 42 | 2637 | -0.066965 |
| 2 1 1 1 | 14 14 1 2 | 14 42 | 2638 | 0.068124 |
| 2 1 1 1 | 15 14 1 2 | 15 42 | 2639 | -0.115236 |
| 2 1 1 1 | 6 14 2 2 | 21 42 | 2645 | 0.073694 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | 2654 | -0.103411 |
| 1 1 2 1 | 22 13 1 2 | 52 41 | 2612 | 0.081275 |
| 1 1 2 1 | 26 13 1 2 | 56 41 | 2616 | 0.076628 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9628
Printed all single excitations greater than 0.189154
Printed all double excitations greater than 0.064968
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5942 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4050 %
Double Excitation Contribution : 9.5950 %
||T1||/||T2|| : 3.0695
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 | 16 | | 0.801144 |
| 2 1 | 2 2 | 17 | | -0.457654 |
| 2 1 | 3 2 | 18 | | 0.201532 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.093682 |
| 2 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.092304 |
| 1 1 2 1 | 12 21 1 1 | 42 21 | 1322 | 0.078191 |
| 1 1 2 1 | 16 21 1 1 | 46 21 | 1326 | 0.076815 |
| 1 1 2 1 | 22 21 1 1 | 52 21 | 1332 | -0.062038 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9618
Printed all single excitations greater than 0.190163
Printed all double excitations greater than 0.061952
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.7779 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3905 %
Double Excitation Contribution : 9.6095 %
||T1||/||T2|| : 3.0670
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.282564 |
| 1 2 | 2 1 | 32 | | 0.700706 |
| 1 2 | 3 1 | 33 | | -0.492715 |
| 1 2 | 6 1 | 36 | | 0.193417 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 7 15 1 2 | 37 43 | 2725 | -0.091772 |
| 1 1 2 1 | 13 15 1 2 | 43 43 | 2731 | 0.063229 |
| 1 1 2 1 | 22 15 1 2 | 52 43 | 2740 | -0.079009 |
| 4 1 3 1 | 1 16 1 2 | 59 44 | 2811 | 0.064031 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9348
Printed all single excitations greater than 0.190148
Printed all double excitations greater than 0.061998
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= 0.285832
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.201972 5.495925
2 0.279091 7.594464
3 0.285842 7.778163
Converged root to diff. -0.000010 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -106.967883287591349
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4959 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4616 %
Double Excitation Contribution : 10.5384 %
||T1||/||T2|| : 2.9136
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.851910 |
| 1 2 | 2 1 | 32 | | -0.334538 |
| 1 2 | 4 1 | 34 | | -0.196291 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 14 1 2 | 13 42 | 2637 | -0.066891 |
| 2 1 1 1 | 14 14 1 2 | 14 42 | 2638 | 0.068053 |
| 2 1 1 1 | 15 14 1 2 | 15 42 | 2639 | -0.115144 |
| 2 1 1 1 | 6 14 2 2 | 21 42 | 2645 | 0.073684 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | 2654 | -0.103322 |
| 1 1 2 1 | 22 13 1 2 | 52 41 | 2612 | 0.081199 |
| 1 1 2 1 | 26 13 1 2 | 56 41 | 2616 | 0.076580 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.189168
Printed all double excitations greater than 0.064926
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5945 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4157 %
Double Excitation Contribution : 9.5843 %
||T1||/||T2|| : 3.0714
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 | 16 | | 0.801198 |
| 2 1 | 2 2 | 17 | | -0.457679 |
| 2 1 | 3 2 | 18 | | 0.201525 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.093612 |
| 2 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.092234 |
| 1 1 2 1 | 12 21 1 1 | 42 21 | 1322 | 0.078129 |
| 1 1 2 1 | 16 21 1 1 | 46 21 | 1326 | 0.076780 |
| 1 1 2 1 | 22 21 1 1 | 52 21 | 1332 | -0.062028 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9618
Printed all single excitations greater than 0.190174
Printed all double excitations greater than 0.061917
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.7782 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4017 %
Double Excitation Contribution : 9.5983 %
||T1||/||T2|| : 3.0690
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.282635 |
| 1 2 | 2 1 | 32 | | 0.700748 |
| 1 2 | 3 1 | 33 | | -0.492730 |
| 1 2 | 6 1 | 36 | | 0.193405 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 7 15 1 2 | 37 43 | 2725 | -0.091709 |
| 1 1 2 1 | 13 15 1 2 | 43 43 | 2731 | 0.063221 |
| 1 1 2 1 | 22 15 1 2 | 52 43 | 2740 | -0.078947 |
| 4 1 3 1 | 1 16 1 2 | 59 44 | 2811 | 0.063988 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9348
Printed all single excitations greater than 0.190160
Printed all double excitations greater than 0.061962
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= 0.279091
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.202001 5.496726
2 0.279110 7.594963
Converged root to diff. -0.000018 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -106.974615773549957
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4967 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4998 %
Double Excitation Contribution : 10.5002 %
||T1||/||T2|| : 2.9195
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.852097 |
| 1 2 | 2 1 | 32 | | -0.334608 |
| 1 2 | 4 1 | 34 | | -0.196314 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 14 1 2 | 13 42 | 2637 | -0.066672 |
| 2 1 1 1 | 14 14 1 2 | 14 42 | 2638 | 0.067866 |
| 2 1 1 1 | 15 14 1 2 | 15 42 | 2639 | -0.114902 |
| 2 1 1 1 | 6 14 2 2 | 21 42 | 2645 | 0.073695 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | 2654 | -0.103038 |
| 1 1 2 1 | 22 13 1 2 | 52 41 | 2612 | 0.080955 |
| 1 1 2 1 | 26 13 1 2 | 56 41 | 2616 | 0.076449 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.189209
Printed all double excitations greater than 0.064808
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5950 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4453 %
Double Excitation Contribution : 9.5547 %
||T1||/||T2|| : 3.0767
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 | 16 | | 0.801333 |
| 2 1 | 2 2 | 17 | | -0.457751 |
| 2 1 | 3 2 | 18 | | 0.201553 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.093395 |
| 2 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.092011 |
| 1 1 2 1 | 12 21 1 1 | 42 21 | 1322 | 0.077966 |
| 1 1 2 1 | 16 21 1 1 | 46 21 | 1326 | 0.076687 |
| 1 1 2 1 | 22 21 1 1 | 52 21 | 1332 | -0.062035 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.190205
Printed all double excitations greater than 0.061821
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.202001
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.202368 5.506701
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.202368
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.202367 5.506678
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -107.051358827720762
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5067 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9003 %
Double Excitation Contribution : 10.0997 %
||T1||/||T2|| : 2.9835
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.853841 |
| 1 2 | 2 1 | 32 | | -0.335694 |
| 1 2 | 4 1 | 34 | | -0.197022 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 14 1 2 | 13 42 | 2637 | -0.064389 |
| 2 1 1 1 | 14 14 1 2 | 14 42 | 2638 | 0.065864 |
| 2 1 1 1 | 15 14 1 2 | 15 42 | 2639 | -0.112352 |
| 2 1 1 1 | 6 14 2 2 | 21 42 | 2645 | 0.073643 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | 2654 | -0.100102 |
| 1 1 2 1 | 22 13 1 2 | 52 41 | 2612 | 0.078443 |
| 1 1 2 1 | 26 13 1 2 | 56 41 | 2616 | 0.075033 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.189631
Printed all double excitations greater than 0.063560
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 16448
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= 0.284036
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2006738766 5.4606139575
2 0.2776266971 7.5546067231
3 0.2822699820 7.6809569312
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.053051641774772
@@ 2 2 -106.976098821242957
@@ 2 3 -106.971455536388774
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4606 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0971 %
Double Excitation Contribution (+/-): 1.1718 % / 2.7310 %
||T1||/||T2|| : 4.9621
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.872673 |
| 1 2 | 2 1 | 32 | | -0.359037 |
| 1 2 | 4 1 | 34 | | -0.216728 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 15 14 1 2 | 15 42 | (-) 2639 | 0.058192 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | (+) 2654 | -0.048572 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | (-) 2654 | 0.052857 |
| 1 1 2 1 | 22 13 1 2 | 52 41 | (-) 2612 | -0.041189 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.196058
Printed all double excitations greater than 0.039511
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5546 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5590 %
Double Excitation Contribution (+/-): 1.0109 % / 2.4300 %
||T1||/||T2|| : 5.2973
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 | 16 | | 0.807288 |
| 2 1 | 2 2 | 17 | | -0.473434 |
| 2 1 | 3 2 | 18 | | 0.217889 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 22 1 1 | 5 22 | (+) 1349 | -0.038016 |
| 2 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | 0.046170 |
| 2 1 1 1 | 5 22 2 1 | 20 22 | (+) 1364 | -0.042551 |
| 2 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | 0.046357 |
| 1 1 2 1 | 12 21 1 1 | 42 21 | (-) 1322 | -0.038663 |
| 1 1 2 1 | 16 21 1 1 | 46 21 | (-) 1326 | -0.038375 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.196529
Printed all double excitations greater than 0.037100
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6810 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4869 %
Double Excitation Contribution (+/-): 1.0656 % / 2.4475 %
||T1||/||T2|| : 5.2407
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.307366 |
| 1 2 | 2 1 | 32 | | 0.689686 |
| 1 2 | 3 1 | 33 | | -0.500320 |
| 1 2 | 4 1 | 34 | | 0.202200 |
| 1 2 | 6 1 | 36 | | 0.223081 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 7 15 1 2 | 37 43 | (-) 2725 | 0.042599 |
| 1 1 2 1 | 22 15 1 2 | 52 43 | (-) 2740 | 0.039000 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9563
Printed all single excitations greater than 0.196456
Printed all double excitations greater than 0.037486
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= 0.282270
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.200688 5.460992
2 0.277632 7.554760
3 0.282279 7.681215
Converged root to diff. -0.000009 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -106.971446047144639
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4610 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1015 %
Double Excitation Contribution (+/-): 1.1704 % / 2.7281 %
||T1||/||T2|| : 4.9650
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.872677 |
| 1 2 | 2 1 | 32 | | -0.359086 |
| 1 2 | 4 1 | 34 | | -0.216728 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 15 14 1 2 | 15 42 | (-) 2639 | 0.058159 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | (+) 2654 | -0.048536 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | (-) 2654 | 0.052821 |
| 1 1 2 1 | 22 13 1 2 | 52 41 | (-) 2612 | -0.041157 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.196063
Printed all double excitations greater than 0.039489
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5548 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5621 %
Double Excitation Contribution (+/-): 1.0099 % / 2.4280 %
||T1||/||T2|| : 5.2998
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 | 16 | | 0.807323 |
| 2 1 | 2 2 | 17 | | -0.473442 |
| 2 1 | 3 2 | 18 | | 0.217886 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 22 1 1 | 5 22 | (+) 1349 | -0.037993 |
| 2 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | 0.046145 |
| 2 1 1 1 | 5 22 2 1 | 20 22 | (+) 1364 | -0.042525 |
| 2 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | 0.046331 |
| 1 1 2 1 | 12 21 1 1 | 42 21 | (-) 1322 | -0.038639 |
| 1 1 2 1 | 16 21 1 1 | 46 21 | (-) 1326 | -0.038359 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.196532
Printed all double excitations greater than 0.037083
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6812 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4904 %
Double Excitation Contribution (+/-): 1.0644 % / 2.4452 %
||T1||/||T2|| : 5.2434
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.307457 |
| 1 2 | 2 1 | 32 | | 0.689730 |
| 1 2 | 3 1 | 33 | | -0.500356 |
| 1 2 | 4 1 | 34 | | 0.202226 |
| 1 2 | 6 1 | 36 | | 0.223093 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 7 15 1 2 | 37 43 | (-) 2725 | 0.042577 |
| 1 1 2 1 | 22 15 1 2 | 52 43 | (-) 2740 | 0.038978 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9564
Printed all single excitations greater than 0.196459
Printed all double excitations greater than 0.037468
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= 0.277632
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.200716 5.461768
2 0.277653 7.555315
Converged root to diff. -0.000020 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -106.976072803200168
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4618 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1129 %
Double Excitation Contribution (+/-): 1.1665 % / 2.7205 %
||T1||/||T2|| : 4.9726
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.872743 |
| 1 2 | 2 1 | 32 | | -0.359092 |
| 1 2 | 4 1 | 34 | | -0.216716 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 15 14 1 2 | 15 42 | (-) 2639 | 0.058064 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | (+) 2654 | -0.048438 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | (-) 2654 | 0.052724 |
| 1 1 2 1 | 22 13 1 2 | 52 41 | (-) 2612 | -0.041070 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.196074
Printed all double excitations greater than 0.039431
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5553 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5709 %
Double Excitation Contribution (+/-): 1.0069 % / 2.4223 %
||T1||/||T2|| : 5.3068
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 | 16 | | 0.807376 |
| 2 1 | 2 2 | 17 | | -0.473446 |
| 2 1 | 3 2 | 18 | | 0.217873 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 22 1 1 | 5 22 | (+) 1349 | -0.037920 |
| 2 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | 0.046071 |
| 2 1 1 1 | 5 22 2 1 | 20 22 | (+) 1364 | -0.042447 |
| 2 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | 0.046255 |
| 1 1 2 1 | 12 21 1 1 | 42 21 | (-) 1322 | -0.038575 |
| 1 1 2 1 | 16 21 1 1 | 46 21 | (-) 1326 | -0.038323 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.196541
Printed all double excitations greater than 0.037036
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.200716
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.201019 5.470010
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.201019
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.201023 5.470103
Converged root to diff. -0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -107.052702913186479
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4701 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2894 %
Double Excitation Contribution (+/-): 1.1040 % / 2.6066 %
||T1||/||T2|| : 5.0941
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.873198 |
| 1 2 | 2 1 | 32 | | -0.359907 |
| 1 2 | 4 1 | 34 | | -0.217441 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 15 14 1 2 | 15 42 | (-) 2639 | 0.056677 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | (+) 2654 | -0.046771 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | (-) 2654 | 0.051173 |
| 1 1 2 1 | 22 13 1 2 | 52 41 | (-) 2612 | -0.039694 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.196254
Printed all double excitations greater than 0.038526
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 8256
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= 0.288285
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2019547608 5.4954685894
2 0.2790800569 7.5941546549
3 0.2858321335 7.7778880051
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.051770757584109
@@ 3 2 -106.974645461445704
@@ 3 3 -106.967893384858286
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4955 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4478 %
Double Excitation Contribution : 10.5522 %
||T1||/||T2|| : 2.9115
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 37 | | 0.851852 |
| 1 3 | 2 1 | 38 | | -0.334484 |
| 1 3 | 4 1 | 40 | | -0.196290 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 22 2 2 | 19 50 | 3155 | -0.103411 |
| 4 1 2 1 | 2 22 1 2 | 32 50 | 3168 | -0.066965 |
| 4 1 2 1 | 3 22 1 2 | 33 50 | 3169 | 0.068124 |
| 4 1 2 1 | 4 22 1 2 | 34 50 | 3170 | -0.115236 |
| 1 1 3 1 | 20 21 1 2 | 56 49 | 3128 | 0.081275 |
| 1 1 3 1 | 24 21 1 2 | 60 49 | 3132 | 0.076628 |
| 1 1 3 1 | 4 22 1 2 | 40 50 | 3176 | 0.073694 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9628
Printed all single excitations greater than 0.189154
Printed all double excitations greater than 0.064968
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5942 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4050 %
Double Excitation Contribution : 9.5950 %
||T1||/||T2|| : 3.0695
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 | 16 | | 0.801144 |
| 3 1 | 2 2 | 17 | | -0.457654 |
| 3 1 | 3 2 | 18 | | 0.201532 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.092304 |
| 3 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.093682 |
| 1 1 3 1 | 6 21 1 1 | 42 21 | 1322 | 0.078191 |
| 1 1 3 1 | 10 21 1 1 | 46 21 | 1326 | 0.076815 |
| 1 1 3 1 | 16 21 1 1 | 52 21 | 1332 | -0.062038 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9618
Printed all single excitations greater than 0.190163
Printed all double excitations greater than 0.061952
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.7779 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3905 %
Double Excitation Contribution : 9.6095 %
||T1||/||T2|| : 3.0670
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 37 | | 0.282564 |
| 1 3 | 2 1 | 38 | | 0.700706 |
| 1 3 | 3 1 | 39 | | -0.492715 |
| 1 3 | 6 1 | 42 | | 0.193417 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 14 25 1 2 | 14 53 | 3342 | 0.064031 |
| 1 1 3 1 | 5 23 1 2 | 41 51 | 3241 | -0.079009 |
| 1 1 3 1 | 20 23 1 2 | 56 51 | 3256 | -0.091772 |
| 1 1 3 1 | 26 23 1 2 | 62 51 | 3262 | 0.063229 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9348
Printed all single excitations greater than 0.190148
Printed all double excitations greater than 0.061998
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= 0.285832
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.201972 5.495925
2 0.279091 7.594464
3 0.285842 7.778163
Converged root to diff. -0.000010 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -106.967883287591349
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4959 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4616 %
Double Excitation Contribution : 10.5384 %
||T1||/||T2|| : 2.9136
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 37 | | 0.851910 |
| 1 3 | 2 1 | 38 | | -0.334538 |
| 1 3 | 4 1 | 40 | | -0.196291 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 22 2 2 | 19 50 | 3155 | -0.103322 |
| 4 1 2 1 | 2 22 1 2 | 32 50 | 3168 | -0.066891 |
| 4 1 2 1 | 3 22 1 2 | 33 50 | 3169 | 0.068053 |
| 4 1 2 1 | 4 22 1 2 | 34 50 | 3170 | -0.115144 |
| 1 1 3 1 | 20 21 1 2 | 56 49 | 3128 | 0.081199 |
| 1 1 3 1 | 24 21 1 2 | 60 49 | 3132 | 0.076580 |
| 1 1 3 1 | 4 22 1 2 | 40 50 | 3176 | 0.073684 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.189168
Printed all double excitations greater than 0.064926
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5945 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4157 %
Double Excitation Contribution : 9.5843 %
||T1||/||T2|| : 3.0714
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 | 16 | | 0.801198 |
| 3 1 | 2 2 | 17 | | -0.457679 |
| 3 1 | 3 2 | 18 | | 0.201525 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.092234 |
| 3 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.093612 |
| 1 1 3 1 | 6 21 1 1 | 42 21 | 1322 | 0.078129 |
| 1 1 3 1 | 10 21 1 1 | 46 21 | 1326 | 0.076780 |
| 1 1 3 1 | 16 21 1 1 | 52 21 | 1332 | -0.062028 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9618
Printed all single excitations greater than 0.190174
Printed all double excitations greater than 0.061917
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.7782 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4017 %
Double Excitation Contribution : 9.5983 %
||T1||/||T2|| : 3.0690
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 37 | | 0.282635 |
| 1 3 | 2 1 | 38 | | 0.700748 |
| 1 3 | 3 1 | 39 | | -0.492730 |
| 1 3 | 6 1 | 42 | | 0.193405 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 14 25 1 2 | 14 53 | 3342 | 0.063988 |
| 1 1 3 1 | 5 23 1 2 | 41 51 | 3241 | -0.078947 |
| 1 1 3 1 | 20 23 1 2 | 56 51 | 3256 | -0.091709 |
| 1 1 3 1 | 26 23 1 2 | 62 51 | 3262 | 0.063221 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9348
Printed all single excitations greater than 0.190160
Printed all double excitations greater than 0.061962
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= 0.279091
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.202001 5.496726
2 0.279110 7.594963
Converged root to diff. -0.000018 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -106.974615773549957
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4967 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4998 %
Double Excitation Contribution : 10.5002 %
||T1||/||T2|| : 2.9195
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 37 | | 0.852097 |
| 1 3 | 2 1 | 38 | | -0.334608 |
| 1 3 | 4 1 | 40 | | -0.196314 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 22 2 2 | 19 50 | 3155 | -0.103038 |
| 4 1 2 1 | 2 22 1 2 | 32 50 | 3168 | -0.066672 |
| 4 1 2 1 | 3 22 1 2 | 33 50 | 3169 | 0.067866 |
| 4 1 2 1 | 4 22 1 2 | 34 50 | 3170 | -0.114902 |
| 1 1 3 1 | 20 21 1 2 | 56 49 | 3128 | 0.080955 |
| 1 1 3 1 | 24 21 1 2 | 60 49 | 3132 | 0.076449 |
| 1 1 3 1 | 4 22 1 2 | 40 50 | 3176 | 0.073695 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.189209
Printed all double excitations greater than 0.064808
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5950 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4453 %
Double Excitation Contribution : 9.5547 %
||T1||/||T2|| : 3.0767
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 | 16 | | 0.801333 |
| 3 1 | 2 2 | 17 | | -0.457751 |
| 3 1 | 3 2 | 18 | | 0.201553 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.092011 |
| 3 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.093395 |
| 1 1 3 1 | 6 21 1 1 | 42 21 | 1322 | 0.077966 |
| 1 1 3 1 | 10 21 1 1 | 46 21 | 1326 | 0.076687 |
| 1 1 3 1 | 16 21 1 1 | 52 21 | 1332 | -0.062035 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.190205
Printed all double excitations greater than 0.061821
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.202001
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.202368 5.506701
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.202368
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.202367 5.506678
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -107.051358827720762
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5067 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9003 %
Double Excitation Contribution : 10.0997 %
||T1||/||T2|| : 2.9835
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 37 | | 0.853841 |
| 1 3 | 2 1 | 38 | | -0.335694 |
| 1 3 | 4 1 | 40 | | -0.197022 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 22 2 2 | 19 50 | 3155 | -0.100102 |
| 4 1 2 1 | 2 22 1 2 | 32 50 | 3168 | -0.064389 |
| 4 1 2 1 | 3 22 1 2 | 33 50 | 3169 | 0.065864 |
| 4 1 2 1 | 4 22 1 2 | 34 50 | 3170 | -0.112352 |
| 1 1 3 1 | 20 21 1 2 | 56 49 | 3128 | 0.078443 |
| 1 1 3 1 | 24 21 1 2 | 60 49 | 3132 | 0.075033 |
| 1 1 3 1 | 4 22 1 2 | 40 50 | 3176 | 0.073643 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.189631
Printed all double excitations greater than 0.063560
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 16448
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= 0.284036
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2006738766 5.4606139575
2 0.2776266971 7.5546067231
3 0.2822699820 7.6809569312
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.053051641774772
@@ 3 2 -106.976098821242957
@@ 3 3 -106.971455536388774
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4606 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0971 %
Double Excitation Contribution (+/-): 1.1718 % / 2.7310 %
||T1||/||T2|| : 4.9621
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 37 | | 0.872673 |
| 1 3 | 2 1 | 38 | | -0.359037 |
| 1 3 | 4 1 | 40 | | -0.216728 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 22 2 2 | 19 50 | (-) 3155 | 0.052857 |
| 4 1 2 1 | 4 22 1 2 | 34 50 | (-) 3170 | 0.058192 |
| 1 1 3 1 | 20 21 1 2 | 56 49 | (-) 3128 | -0.041189 |
| 2 1 3 2 | 12 15 1 1 | 39 45 | (+) 7391 | 0.048572 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.196058
Printed all double excitations greater than 0.039511
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5546 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5590 %
Double Excitation Contribution (+/-): 1.0109 % / 2.4300 %
||T1||/||T2|| : 5.2973
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 | 16 | | 0.807288 |
| 3 1 | 2 2 | 17 | | -0.473434 |
| 3 1 | 3 2 | 18 | | 0.217889 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | 0.046357 |
| 3 1 1 1 | 5 22 2 1 | 20 22 | (+) 1364 | -0.038016 |
| 3 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | 0.046170 |
| 1 1 3 1 | 6 21 1 1 | 42 21 | (-) 1322 | -0.038663 |
| 1 1 3 1 | 10 21 1 1 | 46 21 | (-) 1326 | -0.038375 |
| 2 2 3 1 | 3 4 1 2 | 30 19 | (+) 6290 | 0.042551 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.196529
Printed all double excitations greater than 0.037100
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6810 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4869 %
Double Excitation Contribution (+/-): 1.0656 % / 2.4475 %
||T1||/||T2|| : 5.2407
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 37 | | 0.307366 |
| 1 3 | 2 1 | 38 | | 0.689686 |
| 1 3 | 3 1 | 39 | | -0.500320 |
| 1 3 | 4 1 | 40 | | 0.202200 |
| 1 3 | 6 1 | 42 | | 0.223081 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 5 23 1 2 | 41 51 | (-) 3241 | 0.039000 |
| 1 1 3 1 | 20 23 1 2 | 56 51 | (-) 3256 | 0.042599 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9563
Printed all single excitations greater than 0.196456
Printed all double excitations greater than 0.037486
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= 0.282270
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.200688 5.460992
2 0.277632 7.554760
3 0.282279 7.681215
Converged root to diff. -0.000009 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -106.971446047144639
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4610 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1015 %
Double Excitation Contribution (+/-): 1.1704 % / 2.7281 %
||T1||/||T2|| : 4.9650
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 37 | | 0.872677 |
| 1 3 | 2 1 | 38 | | -0.359086 |
| 1 3 | 4 1 | 40 | | -0.216728 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 22 2 2 | 19 50 | (-) 3155 | 0.052821 |
| 4 1 2 1 | 4 22 1 2 | 34 50 | (-) 3170 | 0.058159 |
| 1 1 3 1 | 20 21 1 2 | 56 49 | (-) 3128 | -0.041157 |
| 2 1 3 2 | 12 15 1 1 | 39 45 | (+) 7391 | 0.048536 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.196063
Printed all double excitations greater than 0.039489
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5548 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5621 %
Double Excitation Contribution (+/-): 1.0099 % / 2.4280 %
||T1||/||T2|| : 5.2998
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 | 16 | | 0.807323 |
| 3 1 | 2 2 | 17 | | -0.473442 |
| 3 1 | 3 2 | 18 | | 0.217886 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | 0.046331 |
| 3 1 1 1 | 5 22 2 1 | 20 22 | (+) 1364 | -0.037993 |
| 3 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | 0.046145 |
| 1 1 3 1 | 6 21 1 1 | 42 21 | (-) 1322 | -0.038639 |
| 1 1 3 1 | 10 21 1 1 | 46 21 | (-) 1326 | -0.038359 |
| 2 2 3 1 | 3 4 1 2 | 30 19 | (+) 6290 | 0.042525 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.196532
Printed all double excitations greater than 0.037083
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6812 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4904 %
Double Excitation Contribution (+/-): 1.0644 % / 2.4452 %
||T1||/||T2|| : 5.2434
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 37 | | 0.307457 |
| 1 3 | 2 1 | 38 | | 0.689730 |
| 1 3 | 3 1 | 39 | | -0.500356 |
| 1 3 | 4 1 | 40 | | 0.202226 |
| 1 3 | 6 1 | 42 | | 0.223093 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 5 23 1 2 | 41 51 | (-) 3241 | 0.038978 |
| 1 1 3 1 | 20 23 1 2 | 56 51 | (-) 3256 | 0.042577 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9564
Printed all single excitations greater than 0.196459
Printed all double excitations greater than 0.037468
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= 0.277632
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.200716 5.461768
2 0.277653 7.555315
Converged root to diff. -0.000020 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -106.976072803200168
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4618 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1129 %
Double Excitation Contribution (+/-): 1.1665 % / 2.7205 %
||T1||/||T2|| : 4.9726
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 37 | | 0.872743 |
| 1 3 | 2 1 | 38 | | -0.359092 |
| 1 3 | 4 1 | 40 | | -0.216716 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 22 2 2 | 19 50 | (-) 3155 | 0.052724 |
| 4 1 2 1 | 4 22 1 2 | 34 50 | (-) 3170 | 0.058064 |
| 1 1 3 1 | 20 21 1 2 | 56 49 | (-) 3128 | -0.041070 |
| 2 1 3 2 | 12 15 1 1 | 39 45 | (+) 7391 | 0.048438 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.196074
Printed all double excitations greater than 0.039431
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5553 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5709 %
Double Excitation Contribution (+/-): 1.0069 % / 2.4223 %
||T1||/||T2|| : 5.3068
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 | 16 | | 0.807376 |
| 3 1 | 2 2 | 17 | | -0.473446 |
| 3 1 | 3 2 | 18 | | 0.217873 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | 0.046255 |
| 3 1 1 1 | 5 22 2 1 | 20 22 | (+) 1364 | -0.037920 |
| 3 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | 0.046071 |
| 1 1 3 1 | 6 21 1 1 | 42 21 | (-) 1322 | -0.038575 |
| 1 1 3 1 | 10 21 1 1 | 46 21 | (-) 1326 | -0.038323 |
| 2 2 3 1 | 3 4 1 2 | 30 19 | (+) 6290 | 0.042447 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.196541
Printed all double excitations greater than 0.037036
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.200716
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.201019 5.470010
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.201019
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.201023 5.470103
Converged root to diff. -0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -107.052702913186479
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4701 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2894 %
Double Excitation Contribution (+/-): 1.1040 % / 2.6066 %
||T1||/||T2|| : 5.0941
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 37 | | 0.873198 |
| 1 3 | 2 1 | 38 | | -0.359907 |
| 1 3 | 4 1 | 40 | | -0.217441 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 22 2 2 | 19 50 | (-) 3155 | 0.051173 |
| 4 1 2 1 | 4 22 1 2 | 34 50 | (-) 3170 | 0.056677 |
| 1 1 3 1 | 20 21 1 2 | 56 49 | (-) 3128 | -0.039694 |
| 2 1 3 2 | 12 15 1 1 | 39 45 | (+) 7391 | 0.046771 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.196254
Printed all double excitations greater than 0.038526
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 7750
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= 0.347852
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2619499531 7.1280208168
2 0.2632689019 7.1639112403
3 0.3441800978 9.3656168789
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.991775565319955
@@ 4 2 -106.990456616486981
@@ 4 3 -106.909545420582873
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1280 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8299 %
Double Excitation Contribution : 10.1701 %
||T1||/||T2|| : 2.9720
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 28 | | 0.570039 |
| 2 3 | 2 1 | 29 | | -0.313195 |
| 3 2 | 1 1 | 13 | | 0.570039 |
| 3 2 | 2 1 | 14 | | -0.313195 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | -0.068677 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.075652 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.075652 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | -0.068677 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9311
Printed all single excitations greater than 0.189557
Printed all double excitations greater than 0.063781
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1639 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9900 %
Double Excitation Contribution : 10.0100 %
||T1||/||T2|| : 2.9983
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 28 | | -0.572249 |
| 2 3 | 2 1 | 29 | | 0.311621 |
| 3 2 | 1 1 | 13 | | 0.572250 |
| 3 2 | 2 1 | 14 | | -0.311622 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | -0.068944 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.075351 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | 0.075351 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | 0.068944 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9327
Printed all single excitations greater than 0.189726
Printed all double excitations greater than 0.063277
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3656 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9092 %
Double Excitation Contribution : 10.0908 %
||T1||/||T2|| : 2.9850
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 28 | | 0.338262 |
| 2 3 | 2 1 | 29 | | 0.558381 |
| 3 2 | 1 1 | 13 | | 0.338331 |
| 3 2 | 2 1 | 14 | | 0.558498 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | -0.072680 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | -0.065544 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | -0.072665 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | -0.065531 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9337
Printed all single excitations greater than 0.189641
Printed all double excitations greater than 0.063532
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= 0.344180
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.261964 7.128393
2 0.263283 7.164298
3 0.344194 9.365996
Converged root to diff. -0.000014 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -106.909531483521022
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1284 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8482 %
Double Excitation Contribution : 10.1518 %
||T1||/||T2|| : 2.9750
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 28 | | 0.570103 |
| 2 3 | 2 1 | 29 | | -0.313222 |
| 3 2 | 1 1 | 13 | | 0.570103 |
| 3 2 | 2 1 | 14 | | -0.313222 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | -0.068586 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.075570 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.075570 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | -0.068586 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9312
Printed all single excitations greater than 0.189577
Printed all double excitations greater than 0.063724
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1643 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0089 %
Double Excitation Contribution : 9.9911 %
||T1||/||T2|| : 3.0015
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 28 | | -0.572296 |
| 2 3 | 2 1 | 29 | | 0.311681 |
| 3 2 | 1 1 | 13 | | 0.572296 |
| 3 2 | 2 1 | 14 | | -0.311681 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | -0.068848 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.075266 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | 0.075266 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | 0.068848 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9328
Printed all single excitations greater than 0.189746
Printed all double excitations greater than 0.063217
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3660 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9286 %
Double Excitation Contribution : 10.0714 %
||T1||/||T2|| : 2.9882
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 28 | | 0.338301 |
| 2 3 | 2 1 | 29 | | 0.558443 |
| 3 2 | 1 1 | 13 | | 0.338370 |
| 3 2 | 2 1 | 14 | | 0.558559 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | -0.072606 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | -0.065463 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | -0.072591 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | -0.065449 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9338
Printed all single excitations greater than 0.189661
Printed all double excitations greater than 0.063471
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= 0.263283
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.262237 7.135823
2 0.263543 7.171365
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= 0.263543
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.262236 7.135809
2 0.263542 7.171352
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 -106.990183174002198
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1358 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2208 %
Double Excitation Contribution : 9.7792 %
||T1||/||T2|| : 3.0374
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 28 | | 0.571356 |
| 2 3 | 2 1 | 29 | | -0.313670 |
| 3 2 | 1 1 | 13 | | 0.571356 |
| 3 2 | 2 1 | 14 | | -0.313670 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | -0.066731 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.073909 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.073909 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | -0.066731 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9325
Printed all single excitations greater than 0.189969
Printed all double excitations greater than 0.062543
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1714 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3922 %
Double Excitation Contribution : 9.6078 %
||T1||/||T2|| : 3.0673
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 28 | | -0.573507 |
| 2 3 | 2 1 | 29 | | 0.312235 |
| 3 2 | 1 1 | 13 | | 0.573507 |
| 3 2 | 2 1 | 14 | | -0.312235 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | -0.066953 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.073554 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | 0.073554 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | 0.066953 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9341
Printed all single excitations greater than 0.190150
Printed all double excitations greater than 0.061993
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.262236
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.262241 7.135928
Converged root to diff. -0.000004 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -106.991484992277734
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1359 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2252 %
Double Excitation Contribution : 9.7748 %
||T1||/||T2|| : 3.0382
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 28 | | 0.571371 |
| 2 3 | 2 1 | 29 | | -0.313677 |
| 3 2 | 1 1 | 13 | | 0.571371 |
| 3 2 | 2 1 | 14 | | -0.313677 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | -0.066709 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.073884 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.073884 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | -0.066709 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9325
Printed all single excitations greater than 0.189974
Printed all double excitations greater than 0.062529
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 15458
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= 0.347304
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2605327606 7.0894570489
2 0.2631437891 7.1605067488
3 0.3438684491 9.3571364861
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.993192757755949
@@ 4 2 -106.990581729250266
@@ 4 3 -106.909857069294446
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0895 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4702 %
Double Excitation Contribution (+/-): 0.9388 % / 2.5910 %
||T1||/||T2|| : 5.2278
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 28 | | 0.585454 |
| 2 3 | 2 1 | 29 | | -0.327001 |
| 3 2 | 1 1 | 13 | | 0.585455 |
| 3 2 | 2 1 | 14 | | -0.327001 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.038432 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.038432 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9499
Printed all single excitations greater than 0.196439
Printed all double excitations greater than 0.037575
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1605 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3631 %
Double Excitation Contribution (+/-): 0.9729 % / 2.6640 %
||T1||/||T2|| : 5.1474
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 28 | | -0.592090 |
| 2 3 | 2 1 | 29 | | 0.322127 |
| 3 2 | 1 1 | 13 | | 0.592097 |
| 3 2 | 2 1 | 14 | | -0.322131 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.039310 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.039309 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9549
Printed all single excitations greater than 0.196329
Printed all double excitations greater than 0.038142
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3571 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1232 %
Double Excitation Contribution (+/-): 1.2077 % / 2.6692 %
||T1||/||T2|| : 4.9794
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 28 | | 0.356184 |
| 2 3 | 2 1 | 29 | | 0.572641 |
| 3 2 | 1 1 | 13 | | 0.355727 |
| 3 2 | 2 1 | 14 | | 0.571879 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 11 2 1 1 | 47 2 | (-) 111 | -0.008003 |
| 1 2 3 1 | 26 2 1 1 | 62 2 | (-) 126 | -0.008057 |
| 3 1 1 2 | 2 4 1 1 | 2 34 | (-) 2114 | 0.008068 |
| 3 1 1 2 | 2 23 1 1 | 2 53 | (-) 3330 | -0.008013 |
| 4 1 1 1 | 5 26 2 1 | 11 26 | (+) 5157 | -0.009108 |
| 4 1 1 1 | 5 26 2 1 | 11 26 | (-) 5157 | 0.008919 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | -0.010834 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.016452 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.013312 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.036927 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | 0.008135 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | -0.018079 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.024685 |
| 4 1 1 1 | 5 5 1 2 | 5 33 | (-) 5445 | -0.007940 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | 0.015781 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | -0.016325 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | 0.012568 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | -0.013843 |
| 3 1 2 1 | 8 26 1 1 | 20 26 | (+) 5166 | 0.008944 |
| 3 1 2 1 | 8 26 1 1 | 20 26 | (-) 5166 | -0.010220 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | -0.009329 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.011337 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.031698 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.013763 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.022673 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.022321 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | -0.008638 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.011062 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.013177 |
| 3 1 2 1 | 1 28 1 1 | 13 28 | (+) 5243 | -0.012850 |
| 3 1 2 1 | 1 28 1 1 | 13 28 | (-) 5243 | 0.013583 |
| 3 1 2 1 | 4 28 1 1 | 16 28 | (+) 5246 | 0.023514 |
| 3 1 2 1 | 4 28 1 1 | 16 28 | (-) 5246 | -0.025842 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | 0.021719 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | -0.024497 |
| 3 1 2 1 | 10 28 1 1 | 22 28 | (+) 5252 | 0.013998 |
| 3 1 2 1 | 10 28 1 1 | 22 28 | (-) 5252 | -0.016243 |
| 3 1 2 1 | 14 28 1 1 | 26 28 | (+) 5256 | -0.014726 |
| 3 1 2 1 | 14 28 1 1 | 26 28 | (-) 5256 | 0.018003 |
| 3 1 2 1 | 2 1 1 2 | 14 29 | (-) 5286 | 0.020652 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.019189 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | -0.028457 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.033134 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (+) 5292 | 0.012387 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | -0.014929 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | 0.015962 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.019333 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.014001 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.014201 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.024462 |
| 2 1 3 1 | 5 27 1 1 | 32 27 | (-) 5220 | 0.008580 |
| 2 1 3 1 | 12 27 1 1 | 39 27 | (-) 5227 | -0.010067 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.021376 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.020939 |
| 2 1 3 1 | 14 28 1 2 | 41 56 | (+) 6447 | -0.009120 |
| 2 1 3 1 | 14 28 1 2 | 41 56 | (-) 6447 | 0.008930 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | 0.015801 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | -0.016345 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | 0.012584 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | -0.013861 |
| 4 2 1 2 | 2 1 2 1 | 8 57 | (+) 6456 | 0.008956 |
| 4 2 1 2 | 2 1 2 1 | 8 57 | (-) 6456 | -0.010233 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | -0.009341 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.011351 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.014219 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.024493 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | -0.010848 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.016474 |
| 4 2 1 2 | 1 3 1 1 | 1 59 | (+) 6533 | -0.012867 |
| 4 2 1 2 | 1 3 1 1 | 1 59 | (-) 6533 | 0.013601 |
| 4 2 1 2 | 4 3 1 1 | 4 59 | (+) 6536 | 0.023545 |
| 4 2 1 2 | 4 3 1 1 | 4 59 | (-) 6536 | -0.025876 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | 0.021748 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | -0.024530 |
| 4 2 1 2 | 4 3 2 1 | 10 59 | (+) 6542 | 0.014017 |
| 4 2 1 2 | 4 3 2 1 | 10 59 | (-) 6542 | -0.016265 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | 0.021404 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | -0.020968 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.036976 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | 0.008146 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | -0.018103 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | -0.024718 |
| 4 2 1 2 | 2 8 2 1 | 8 64 | (-) 6750 | -0.007951 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.013329 |
| 3 2 2 2 | 8 2 1 1 | 20 58 | (-) 6510 | 0.008592 |
| 3 2 2 2 | 15 2 1 1 | 27 58 | (-) 6517 | -0.010081 |
| 3 2 2 2 | 2 3 1 1 | 14 59 | (+) 6546 | -0.014745 |
| 3 2 2 2 | 2 3 1 1 | 14 59 | (-) 6546 | 0.018027 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.013781 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.022350 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | -0.008649 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.013194 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.014020 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.031740 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (-) 6561 | 0.020680 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | -0.019215 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | 0.033178 |
| 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | -0.014949 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | -0.019359 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.022702 |
| 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | 0.028495 |
| 2 2 3 2 | 13 13 1 1 | 40 69 | (+) 6992 | -0.012404 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.011076 |
| 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | -0.015983 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.196085
Printed all double excitations greater than 0.007876
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= 0.343868
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.260552 7.089974
2 0.263166 7.161107
3 0.343894 9.357835
Converged root to diff. -0.000026 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -106.909831396782366
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0900 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4771 %
Double Excitation Contribution (+/-): 0.9367 % / 2.5862 %
||T1||/||T2|| : 5.2331
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 28 | | 0.585472 |
| 2 3 | 2 1 | 29 | | -0.327030 |
| 3 2 | 1 1 | 13 | | 0.585471 |
| 3 2 | 2 1 | 14 | | -0.327030 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.038390 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.038390 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9499
Printed all single excitations greater than 0.196445
Printed all double excitations greater than 0.037539
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1611 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3702 %
Double Excitation Contribution (+/-): 0.9708 % / 2.6590 %
||T1||/||T2|| : 5.1526
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 28 | | -0.592101 |
| 2 3 | 2 1 | 29 | | 0.322170 |
| 3 2 | 1 1 | 13 | | 0.592104 |
| 3 2 | 2 1 | 14 | | -0.322170 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.039268 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.039268 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9549
Printed all single excitations greater than 0.196337
Printed all double excitations greater than 0.038104
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3578 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1314 %
Double Excitation Contribution (+/-): 1.2047 % / 2.6639 %
||T1||/||T2|| : 4.9849
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 28 | | 0.356226 |
| 2 3 | 2 1 | 29 | | 0.572654 |
| 3 2 | 1 1 | 13 | | 0.355769 |
| 3 2 | 2 1 | 14 | | 0.571894 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 11 2 1 1 | 47 2 | (-) 111 | -0.008001 |
| 1 2 3 1 | 26 2 1 1 | 62 2 | (-) 126 | -0.008056 |
| 3 1 1 2 | 2 4 1 1 | 2 34 | (-) 2114 | 0.008067 |
| 3 1 1 2 | 2 23 1 1 | 2 53 | (-) 3330 | -0.008012 |
| 4 1 1 1 | 5 26 2 1 | 11 26 | (+) 5157 | -0.009088 |
| 4 1 1 1 | 5 26 2 1 | 11 26 | (-) 5157 | 0.008897 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | -0.010827 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.016448 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.013280 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.036890 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | 0.008126 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | -0.018072 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.024681 |
| 4 1 1 1 | 5 5 1 2 | 5 33 | (-) 5445 | -0.007931 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | 0.015753 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | -0.016296 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | 0.012554 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | -0.013829 |
| 3 1 2 1 | 8 26 1 1 | 20 26 | (+) 5166 | 0.008937 |
| 3 1 2 1 | 8 26 1 1 | 20 26 | (-) 5166 | -0.010213 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | -0.009326 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.011334 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.031638 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.013738 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.022641 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.022290 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | -0.008634 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.011059 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.013174 |
| 3 1 2 1 | 1 28 1 1 | 13 28 | (+) 5243 | -0.012824 |
| 3 1 2 1 | 1 28 1 1 | 13 28 | (-) 5243 | 0.013558 |
| 3 1 2 1 | 4 28 1 1 | 16 28 | (+) 5246 | 0.023477 |
| 3 1 2 1 | 4 28 1 1 | 16 28 | (-) 5246 | -0.025807 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | 0.021697 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | -0.024476 |
| 3 1 2 1 | 10 28 1 1 | 22 28 | (+) 5252 | 0.013988 |
| 3 1 2 1 | 10 28 1 1 | 22 28 | (-) 5252 | -0.016233 |
| 3 1 2 1 | 14 28 1 1 | 26 28 | (+) 5256 | -0.014722 |
| 3 1 2 1 | 14 28 1 1 | 26 28 | (-) 5256 | 0.017998 |
| 3 1 2 1 | 2 1 1 2 | 14 29 | (-) 5286 | 0.020616 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.019158 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | -0.028417 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.033094 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (+) 5292 | 0.012380 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | -0.014922 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | 0.015958 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.019329 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.013971 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.014175 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.024432 |
| 2 1 3 1 | 5 27 1 1 | 32 27 | (-) 5220 | 0.008577 |
| 2 1 3 1 | 12 27 1 1 | 39 27 | (-) 5227 | -0.010066 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.021339 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.020907 |
| 2 1 3 1 | 14 28 1 2 | 41 56 | (+) 6447 | -0.009100 |
| 2 1 3 1 | 14 28 1 2 | 41 56 | (-) 6447 | 0.008909 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | 0.015773 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | -0.016317 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | 0.012570 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | -0.013846 |
| 4 2 1 2 | 2 1 2 1 | 8 57 | (+) 6456 | 0.008949 |
| 4 2 1 2 | 2 1 2 1 | 8 57 | (-) 6456 | -0.010226 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | -0.009338 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.011348 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.014193 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.024463 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | -0.010841 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.016469 |
| 4 2 1 2 | 1 3 1 1 | 1 59 | (+) 6533 | -0.012841 |
| 4 2 1 2 | 1 3 1 1 | 1 59 | (-) 6533 | 0.013576 |
| 4 2 1 2 | 4 3 1 1 | 4 59 | (+) 6536 | 0.023509 |
| 4 2 1 2 | 4 3 1 1 | 4 59 | (-) 6536 | -0.025842 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | 0.021725 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | -0.024509 |
| 4 2 1 2 | 4 3 2 1 | 10 59 | (+) 6542 | 0.014007 |
| 4 2 1 2 | 4 3 2 1 | 10 59 | (-) 6542 | -0.016255 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | 0.021367 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | -0.020936 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.036940 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | 0.008138 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | -0.018096 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | -0.024714 |
| 4 2 1 2 | 2 8 2 1 | 8 64 | (-) 6750 | -0.007941 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.013297 |
| 3 2 2 2 | 8 2 1 1 | 20 58 | (-) 6510 | 0.008589 |
| 3 2 2 2 | 15 2 1 1 | 27 58 | (-) 6517 | -0.010079 |
| 3 2 2 2 | 2 3 1 1 | 14 59 | (+) 6546 | -0.014741 |
| 3 2 2 2 | 2 3 1 1 | 14 59 | (-) 6546 | 0.018022 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.013755 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.022319 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | -0.008645 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.013191 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.013989 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.031679 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (-) 6561 | 0.020644 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | -0.019184 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | 0.033138 |
| 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | -0.014942 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | -0.019355 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.022670 |
| 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | 0.028456 |
| 2 2 3 2 | 13 13 1 1 | 40 69 | (+) 6992 | -0.012397 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.011073 |
| 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | -0.015979 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.196093
Printed all double excitations greater than 0.007867
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= 0.263166
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.260760 7.095650
2 0.263416 7.167907
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= 0.263416
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.260763 7.095722
2 0.263418 7.167979
Converged root to diff. -0.000003 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -106.990307117560988
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0957 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6315 %
Double Excitation Contribution (+/-): 0.8912 % / 2.4773 %
||T1||/||T2|| : 5.3560
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 28 | | 0.585933 |
| 2 3 | 2 1 | 29 | | -0.327165 |
| 3 2 | 1 1 | 13 | | 0.585932 |
| 3 2 | 2 1 | 14 | | -0.327165 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.037474 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.037474 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9505
Printed all single excitations greater than 0.196603
Printed all double excitations greater than 0.036707
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1680 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5266 %
Double Excitation Contribution (+/-): 0.9231 % / 2.5504 %
||T1||/||T2|| : 5.2716
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 28 | | -0.592545 |
| 2 3 | 2 1 | 29 | | 0.322402 |
| 3 2 | 1 1 | 13 | | 0.592546 |
| 3 2 | 2 1 | 14 | | -0.322402 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.038339 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.038339 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9555
Printed all single excitations greater than 0.196496
Printed all double excitations greater than 0.037274
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.260763
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.260760 7.095638
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 -106.992965616041744
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0956 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6352 %
Double Excitation Contribution (+/-): 0.8902 % / 2.4746 %
||T1||/||T2|| : 5.3591
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 28 | | 0.585954 |
| 2 3 | 2 1 | 29 | | -0.327153 |
| 3 2 | 1 1 | 13 | | 0.585954 |
| 3 2 | 2 1 | 14 | | -0.327153 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.037439 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.037439 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9506
Printed all single excitations greater than 0.196606
Printed all double excitations greater than 0.036687
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -106.9643675541
Total MP2 energy: -107.2482367260
Total CC2 energy: -107.2535323349
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1831496 | 4.98375 | 40196.692 | 91.02 |
| ^1A1 | 2 | 0.2278824 | 6.20100 | 50014.406 | 91.38 |
| ^1A1 | 3 | 0.2309864 | 6.28546 | 50695.659 | 90.03 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1817486 | 4.94563 | 39889.203 | 96.61 |
| ^3A1 | 2 | 0.2247933 | 6.11694 | 49336.433 | 96.93 |
| ^3A1 | 3 | 0.2274004 | 6.18788 | 49908.608 | 96.79 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1657682 | 4.51078 | 36381.915 | 90.74 |
| ^1B1 | 2 | 0.2455388 | 6.68145 | 53889.546 | 91.23 |
| ^1B1 | 3 | 0.2501943 | 6.80813 | 54911.292 | 91.35 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1654173 | 4.50123 | 36304.907 | 96.55 |
| ^3B1 | 2 | 0.2448681 | 6.66320 | 53742.325 | 96.76 |
| ^3B1 | 3 | 0.2475900 | 6.73727 | 54339.732 | 96.76 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1657682 | 4.51078 | 36381.915 | 90.74 |
| ^1B2 | 2 | 0.2455388 | 6.68145 | 53889.546 | 91.23 |
| ^1B2 | 3 | 0.2501943 | 6.80813 | 54911.292 | 91.35 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1654173 | 4.50123 | 36304.907 | 96.55 |
| ^3B2 | 2 | 0.2448681 | 6.66320 | 53742.325 | 96.76 |
| ^3B2 | 3 | 0.2475900 | 6.73727 | 54339.732 | 96.76 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2278820 | 6.20098 | 50014.319 | 90.87 |
| ^1A2 | 2 | 0.2291899 | 6.23658 | 50301.378 | 91.17 |
| ^1A2 | 3 | 0.3036661 | 8.26317 | 66647.003 | 90.67 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2274017 | 6.18791 | 49908.893 | 96.79 |
| ^3A2 | 2 | 0.2289707 | 6.23061 | 50253.266 | 96.65 |
| ^3A2 | 3 | 0.3036085 | 8.26161 | 66634.356 | 96.40 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -107.0703827297
2 ^1A1 -107.0256499306
3 ^1A1 -107.0225459139
1 ^3A1 -107.0717837531
2 ^3A1 -107.0287390059
3 ^3A1 -107.0261319849
1 ^1B1 -107.0877641300
2 ^1B1 -107.0079934953
3 ^1B1 -107.0033380782
1 ^3B1 -107.0881150044
2 ^3B1 -107.0086642846
3 ^3B1 -107.0059422939
1 ^1B2 -107.0877641300
2 ^1B2 -107.0079934953
3 ^1B2 -107.0033380782
1 ^3B2 -107.0881150044
2 ^3B2 -107.0086642846
3 ^3B2 -107.0059422939
1 ^1A2 -107.0256503265
2 ^1A2 -107.0243423932
3 ^1A2 -106.9498662426
1 ^3A2 -107.0261306821
2 ^3A2 -107.0245616043
3 ^3A2 -106.9499238658
Total SCF energy: -106.9643675541
Total RSTAR energy: -107.2535323349
Total CCSD energy: -107.2442370955
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2246154 | 6.11210 | 49297.381 | 95.05 |
| ^1A1 | 2 | 0.2651930 | 7.21627 | 58203.146 | 95.04 |
| ^1A1 | 3 | 0.2794590 | 7.60447 | 61334.154 | 94.89 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2198160 | 5.98150 | 48244.028 | 98.36 |
| ^3A1 | 2 | 0.2583218 | 7.02929 | 56695.076 | 98.46 |
| ^3A1 | 3 | 0.2627699 | 7.15033 | 57671.327 | 98.39 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2070184 | 5.63326 | 45435.284 | 94.93 |
| ^1B1 | 2 | 0.2824126 | 7.68484 | 61982.407 | 95.04 |
| ^1B1 | 3 | 0.2882851 | 7.84464 | 63271.271 | 95.09 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2047544 | 5.57165 | 44938.393 | 98.31 |
| ^3B1 | 2 | 0.2799923 | 7.61898 | 61451.202 | 98.39 |
| ^3B1 | 3 | 0.2840361 | 7.72902 | 62338.719 | 98.38 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2070184 | 5.63326 | 45435.284 | 94.93 |
| ^1B2 | 2 | 0.2824126 | 7.68484 | 61982.407 | 95.04 |
| ^1B2 | 3 | 0.2882851 | 7.84464 | 63271.271 | 95.09 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2047544 | 5.57165 | 44938.393 | 98.31 |
| ^3B2 | 2 | 0.2799923 | 7.61898 | 61451.202 | 98.39 |
| ^3B2 | 3 | 0.2840361 | 7.72902 | 62338.719 | 98.38 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2651930 | 7.21627 | 58203.132 | 94.87 |
| ^1A2 | 2 | 0.2663840 | 7.24868 | 58464.520 | 95.08 |
| ^1A2 | 3 | 0.3478518 | 9.46553 | 76344.638 | 95.05 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2627694 | 7.15032 | 57671.215 | 98.39 |
| ^3A2 | 2 | 0.2660521 | 7.23965 | 58391.684 | 98.32 |
| ^3A2 | 3 | 0.3473041 | 9.45062 | 76224.429 | 98.30 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -107.0196216980
2 ^1A1 -106.9790440480
3 ^1A1 -106.9647781269
1 ^3A1 -107.0244211271
2 ^3A1 -106.9859153216
3 ^3A1 -106.9814671907
1 ^1B1 -107.0372187090
2 ^1B1 -106.9618244665
3 ^1B1 -106.9559519688
1 ^3B1 -107.0394827110
2 ^3B1 -106.9642448136
3 ^3B1 -106.9602009904
1 ^1B2 -107.0372187090
2 ^1B2 -106.9618244665
3 ^1B2 -106.9559519688
1 ^3B2 -107.0394827110
2 ^3B2 -106.9642448136
3 ^3B2 -106.9602009904
1 ^1A2 -106.9790441091
2 ^1A2 -106.9778531396
3 ^1A2 -106.8963853274
1 ^3A2 -106.9814677033
2 ^3A2 -106.9781850059
3 ^3A2 -106.8969330390
Total SCF energy: -106.9643675541
Total RSTAR energy: -107.2442370955
Total CC3 energy: -107.2537255184
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2193722 | 5.96942 | 48146.625 | 90.00 |
| ^1A1 | 2 | 0.2622370 | 7.13583 | 57554.362 | 90.69 |
| ^1A1 | 3 | 0.2716178 | 7.39110 | 59613.224 | 88.63 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2162856 | 5.88543 | 47469.192 | 96.31 |
| ^3A1 | 2 | 0.2571723 | 6.99801 | 56442.796 | 96.78 |
| ^3A1 | 3 | 0.2607323 | 7.09489 | 57224.124 | 96.63 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2023667 | 5.50668 | 44414.354 | 89.90 |
| ^1B1 | 2 | 0.2791097 | 7.59496 | 61257.508 | 90.45 |
| ^1B1 | 3 | 0.2858422 | 7.77816 | 62735.118 | 90.40 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2010226 | 5.47010 | 44119.362 | 96.29 |
| ^3B1 | 2 | 0.2776527 | 7.55531 | 60937.727 | 96.57 |
| ^3B1 | 3 | 0.2822795 | 7.68122 | 61953.182 | 96.49 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2023667 | 5.50668 | 44414.354 | 89.90 |
| ^1B2 | 2 | 0.2791097 | 7.59496 | 61257.508 | 90.45 |
| ^1B2 | 3 | 0.2858422 | 7.77816 | 62735.118 | 90.40 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2010226 | 5.47010 | 44119.362 | 96.29 |
| ^3B2 | 2 | 0.2776527 | 7.55531 | 60937.727 | 96.57 |
| ^3B2 | 3 | 0.2822795 | 7.68122 | 61953.182 | 96.49 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2622405 | 7.13593 | 57555.142 | 90.23 |
| ^1A2 | 2 | 0.2635423 | 7.17135 | 57840.858 | 90.39 |
| ^1A2 | 3 | 0.3441940 | 9.36600 | 75541.858 | 89.93 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2607599 | 7.09564 | 57230.183 | 96.64 |
| ^3A2 | 2 | 0.2634184 | 7.16798 | 57813.656 | 96.53 |
| ^3A2 | 3 | 0.3438941 | 9.35784 | 75476.035 | 96.13 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -107.0343533531
2 ^1A1 -106.9914885489
3 ^1A1 -106.9821076813
1 ^3A1 -107.0374399647
2 ^3A1 -106.9965532136
3 ^3A1 -106.9929932240
1 ^1B1 -107.0513588277
2 ^1B1 -106.9746157735
3 ^1B1 -106.9678832876
1 ^3B1 -107.0527029132
2 ^3B1 -106.9760728032
3 ^3B1 -106.9714460471
1 ^1B2 -107.0513588277
2 ^1B2 -106.9746157735
3 ^1B2 -106.9678832876
1 ^3B2 -107.0527029132
2 ^3B2 -106.9760728032
3 ^3B2 -106.9714460471
1 ^1A2 -106.9914849923
2 ^1A2 -106.9901831740
3 ^1A2 -106.9095314835
1 ^3A2 -106.9929656160
2 ^3A2 -106.9903071176
3 ^3A2 -106.9098313968
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 6611.697 827.091
Date and time (Linux) : Wed Oct 9 17:29:57 2019
Host name : nazare040.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 1 hour 50 minutes 14 seconds
Total wall time used in DALTON: 13 minutes 47 seconds
Date and time (Linux) : Wed Oct 9 17:29:57 2019
Host name : nazare040.cluster
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