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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 Jan 22 22:05:48 2020
Host name : nazare074.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/LIF/QZ-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-pVQZ
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-pVQZ"
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-pVQZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: C(oo,v)
Symmetry Independent Centres
----------------------------
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-pVQZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
Li 1 3.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
F 1 9.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
----------------------------------------------------------------------
total: 2 12.0000 166 140
----------------------------------------------------------------------
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: 60 32 32 16
Symmetry A1 ( 1)
1 Li s 1
2 Li s 2
3 Li s 3
4 Li s 4
5 Li s 5
6 Li pz 8
7 Li pz 11
8 Li pz 14
9 Li pz 17
10 Li dxx 18
11 Li dyy 21
12 Li dzz 23
13 Li dxx 24
14 Li dyy 27
15 Li dzz 29
16 Li dxx 30
17 Li dyy 33
18 Li dzz 35
19 Li fxxz 38
20 Li fyyz 43
21 Li fzzz 45
22 Li fxxz 48
23 Li fyyz 53
24 Li fzzz 55
25 Li g500 56
26 Li g500 59
27 Li g500 61
28 Li g500 66
29 Li g500 68
30 Li g500 70
31 F s 71
32 F s 72
33 F s 73
34 F s 74
35 F s 75
36 F pz 78
37 F pz 81
38 F pz 84
39 F pz 87
40 F dxx 88
41 F dyy 91
42 F dzz 93
43 F dxx 94
44 F dyy 97
45 F dzz 99
46 F dxx 100
47 F dyy 103
48 F dzz 105
49 F fxxz 108
50 F fyyz 113
51 F fzzz 115
52 F fxxz 118
53 F fyyz 123
54 F fzzz 125
55 F g500 126
56 F g500 129
57 F g500 131
58 F g500 136
59 F g500 138
60 F g500 140
Symmetry B1 ( 2)
61 Li px 6
62 Li px 9
63 Li px 12
64 Li px 15
65 Li dxz 20
66 Li dxz 26
67 Li dxz 32
68 Li fxxx 36
69 Li fxyy 39
70 Li fxzz 41
71 Li fxxx 46
72 Li fxyy 49
73 Li fxzz 51
74 Li g500 58
75 Li g500 63
76 Li g500 65
77 F px 76
78 F px 79
79 F px 82
80 F px 85
81 F dxz 90
82 F dxz 96
83 F dxz 102
84 F fxxx 106
85 F fxyy 109
86 F fxzz 111
87 F fxxx 116
88 F fxyy 119
89 F fxzz 121
90 F g500 128
91 F g500 133
92 F g500 135
Symmetry B2 ( 3)
93 Li py 7
94 Li py 10
95 Li py 13
96 Li py 16
97 Li dyz 22
98 Li dyz 28
99 Li dyz 34
100 Li fxxy 37
101 Li fyyy 42
102 Li fyzz 44
103 Li fxxy 47
104 Li fyyy 52
105 Li fyzz 54
106 Li g500 60
107 Li g500 67
108 Li g500 69
109 F py 77
110 F py 80
111 F py 83
112 F py 86
113 F dyz 92
114 F dyz 98
115 F dyz 104
116 F fxxy 107
117 F fyyy 112
118 F fyzz 114
119 F fxxy 117
120 F fyyy 122
121 F fyzz 124
122 F g500 130
123 F g500 137
124 F g500 139
Symmetry A2 ( 4)
125 Li dxy 19
126 Li dxy 25
127 Li dxy 31
128 Li fxyz 40
129 Li fxyz 50
130 Li g500 57
131 Li g500 62
132 Li g500 64
133 F dxy 89
134 F dxy 95
135 F dxy 101
136 F fxyz 110
137 F fxyz 120
138 F g500 127
139 F g500 132
140 F g500 134
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
Time used in DERHAM is 0.11 seconds
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 11673137 ( 24.0% )
HERMIT - Megabytes written: 133.668
Time used in TWOINT is 4.09 seconds
Total CPU time used in HERMIT: 4.37 seconds
Total wall time used in HERMIT: 1.10 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 Jan 22 22:05:49 2020
Host name : nazare074.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 140 | 60 32 32 16
@ Number of basis functions 140 | 60 32 32 16
** 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 1.14 seconds
WALL time used in FORMSUP is 0.56 seconds
@ 1 -106.865714705 1.83D+00 -1.07D+02 4 1 1 0
Virial theorem: -V/T = 1.975075
@ MULPOP Li 0.91; F -0.91;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -106.944412604 9.94D-01 -7.87D-02 4 1 1 0
Virial theorem: -V/T = 2.017951
@ MULPOP Li 0.64; F -0.64;
2 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 3 -106.972973608 8.20D-02 -2.86D-02 4 1 1 0
Virial theorem: -V/T = 2.002598
@ MULPOP Li 0.65; F -0.65;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -106.973565384 2.22D-02 -5.92D-04 4 1 1 0
Virial theorem: -V/T = 2.001354
@ MULPOP Li 0.64; F -0.64;
4 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 5 -106.973619078 4.26D-03 -5.37D-05 4 1 1 0
Virial theorem: -V/T = 2.001554
@ MULPOP Li 0.64; F -0.64;
-----------------------------------------------------------------------------
@ 6 -106.973623009 1.05D-03 -3.93D-06 4 1 1 0
Virial theorem: -V/T = 2.001541
@ MULPOP Li 0.64; F -0.64;
-----------------------------------------------------------------------------
@ 7 -106.973623212 2.35D-04 -2.03D-07 4 1 1 0
Virial theorem: -V/T = 2.001539
@ MULPOP Li 0.64; F -0.64;
-----------------------------------------------------------------------------
@ 8 -106.973623220 6.47D-05 -8.49D-09 4 1 1 0
Virial theorem: -V/T = 2.001542
@ MULPOP Li 0.64; F -0.64;
-----------------------------------------------------------------------------
@ 9 -106.973623221 8.67D-06 -8.86D-10 4 1 1 0
Virial theorem: -V/T = 2.001541
@ MULPOP Li 0.64; F -0.64;
-----------------------------------------------------------------------------
@ 10 -106.973623221 1.17D-06 -1.80D-11 4 1 1 0
Virial theorem: -V/T = 2.001541
@ MULPOP Li 0.64; F -0.64;
-----------------------------------------------------------------------------
@ 11 -106.973623221 3.69D-07 -3.41D-13 4 1 1 0
@ *** DIIS converged in 11 iterations !
@ Converged SCF energy, gradient: -106.973623220915 3.69D-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 -26.09157895 -2.47634710 -1.34502332 -0.46206203 -0.01610850
0.04521663 0.05464599 0.12907761 0.16122117 0.17417349
0.22884630 0.32734153 0.40529924 0.44483337 0.48465109
0.50011334 0.62340930 0.66036759 0.79933710 0.83121420
0.97697862 1.07958223 1.21556884 1.22203531
2 B1 -0.44654759 0.02824598 0.09665098 0.19719853 0.27193450
0.45178330 0.47664929 0.57960458 0.64648212 0.90985128
0.98864155 1.22914973 1.32629901 1.34081875 1.43183453
1.44324520 1.96580731 2.42054591 2.65539159 4.27851113
4.73804182
3 B2 -0.44654759 0.02824598 0.09665098 0.19719853 0.27193450
0.45178330 0.47664929 0.57960458 0.64648212 0.90985128
0.98864155 1.22914973 1.32629901 1.34081875 1.43183453
1.44324520 1.96580731 2.42054591 2.65539159 4.27851113
4.73804182
4 A2 0.16122117 0.44483337 0.50011334 0.97697862 1.21556884
1.22203531 1.33445646 1.94830827 2.02423601 4.82184404
5.65107094 12.16249981 12.16506384 15.21456483 15.49794010
31.69430025
E(LUMO) : -0.01610850 au (symmetry 1)
- E(HOMO) : -0.44654759 au (symmetry 2)
------------------------------------------
gap : 0.43043909 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 2.475 0.898
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -106.973623220915
@ Nuclear repulsion: 7.714285714286
@ Electronic energy: -114.687908935200
@ Final gradient norm: 0.000000368972
Date and time (Linux) : Wed Jan 22 22:05:50 2020
Host name : nazare074.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 22Jan20 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 0.0000 1.0038 -0.0158 0.0070 -0.0036 0.0409 0.0394
2 Li :s 0.0000 0.0107 0.0239 -0.1024 -0.1354 -0.0730 0.0520
3 Li :s 0.0001 0.0238 0.0253 -0.3458 -6.5338 26.4706 24.1129
4 Li :s 0.0000 -0.0012 0.0293 0.3479 11.4366 -47.4931 -42.7273
5 Li :s -0.0000 0.0001 -0.0013 -0.0099 -1.8975 4.8236 4.6804
6 Li :pz 0.0000 -0.0217 0.0103 -0.0443 0.0281 0.0312 0.0124
7 Li :pz 0.0002 0.0417 0.0276 -0.0917 0.1113 -0.1959 0.2495
8 Li :pz -0.0000 0.0031 0.0055 0.0174 0.1128 1.0959 -0.5031
9 Li :pz 0.0000 -0.0007 -0.0007 0.0056 0.3588 -1.1099 0.9596
10 Li :dxx 0.0000 -0.0002 -0.0014 0.0013 0.0243 -0.0754 0.0071
11 Li :dyy 0.0000 -0.0002 -0.0014 0.0013 0.0243 -0.0754 0.0071
12 Li :dzz -0.0000 -0.0014 0.0033 -0.0057 -0.0099 -0.0011 -0.1633
13 Li :dxx -0.0000 -0.0052 -0.0066 0.0286 -0.1131 0.3768 -0.0144
14 Li :dyy -0.0000 -0.0052 -0.0066 0.0286 -0.1131 0.3768 -0.0144
15 Li :dzz 0.0002 -0.0070 0.0053 -0.0257 0.0377 -0.0079 0.7825
16 Li :dxx -0.0000 -0.0001 -0.0044 -0.0490 -1.2385 5.1390 4.7939
17 Li :dyy -0.0000 -0.0001 -0.0044 -0.0490 -1.2385 5.1390 4.7939
18 Li :dzz -0.0000 -0.0000 -0.0005 -0.0214 -1.3130 5.2540 4.4319
19 Li :fxxz 0.0000 -0.0027 -0.0014 0.0074 -0.0010 0.0152 -0.0104
20 Li :fyyz 0.0000 -0.0027 -0.0014 0.0074 -0.0010 0.0152 -0.0104
22 Li :fxxz -0.0000 -0.0037 -0.0017 -0.0018 0.0046 -0.0229 0.0159
23 Li :fyyz -0.0000 -0.0037 -0.0017 -0.0018 0.0046 -0.0229 0.0159
24 Li :fzzz 0.0000 -0.0036 0.0008 0.0068 0.0051 -0.0418 0.0310
25 Li :g500 0.0000 0.0002 0.0002 -0.0017 0.0059 -0.0173 0.0108
26 Li :g500 0.0000 0.0005 0.0004 -0.0034 0.0117 -0.0345 0.0216
27 Li :g500 -0.0000 0.0007 -0.0005 0.0017 0.0003 -0.0075 -0.0379
28 Li :g500 0.0000 0.0002 0.0002 -0.0017 0.0059 -0.0173 0.0108
29 Li :g500 -0.0000 0.0007 -0.0005 0.0017 0.0003 -0.0075 -0.0379
30 Li :g500 -0.0000 0.0004 0.0004 0.0016 -0.0056 0.0064 -0.0458
31 F :s 1.0018 -0.0001 -0.0082 0.0001 0.0001 0.0005 -0.0002
32 F :s 0.0068 0.0077 0.9406 0.0560 0.0204 0.0297 -0.0393
34 F :s -0.0025 -0.0011 -0.0139 -0.0007 0.0059 -0.0378 0.0330
35 F :s -0.0034 0.0018 -0.0082 0.0243 -0.0139 0.2355 -0.2023
36 F :pz -0.0021 -0.0054 -0.0156 0.9090 -0.0366 -0.0312 -0.0069
37 F :pz 0.0011 0.0016 0.0028 -0.0002 0.0047 -0.0180 0.0151
38 F :pz 0.0011 -0.0053 -0.0131 -0.0386 -0.0196 0.0819 -0.0681
39 F :pz 0.0006 0.0002 0.0104 0.0587 0.0101 -0.1100 0.0912
46 F :dxx 0.0002 -0.0002 0.0063 0.0030 0.0004 -0.0122 0.0095
47 F :dyy 0.0002 -0.0002 0.0063 0.0030 0.0004 -0.0122 0.0095
48 F :dzz 0.0002 0.0010 0.0079 -0.0034 0.0016 -0.0123 0.0085
Orbital 8 9 10 11 12 13 14
1 Li :s -0.0418 -0.0000 0.0802 0.0051 0.0387 0.0067 0.0000
2 Li :s -0.0431 -0.0000 0.3334 -0.0471 0.0418 0.2856 0.0000
3 Li :s -27.2529 0.0000 58.7232 11.9968 43.2316 -57.5718 -0.0000
4 Li :s 47.6576 -0.0000-100.7888 -19.9508 -74.2210 101.2979 0.0000
5 Li :s -3.7093 0.0000 6.5847 1.4146 3.8930 -4.8188 -0.0000
6 Li :pz 0.0311 0.0000 -0.0361 -0.0114 0.0985 -0.0056 -0.0000
7 Li :pz -0.2655 -0.0000 -0.8385 1.6854 1.2973 1.3122 0.0000
8 Li :pz 1.5820 -0.0000 1.4028 -2.2193 -1.7091 -1.1191 0.0000
9 Li :pz -0.9304 0.0000 -0.5847 0.7126 0.5483 0.3110 -0.0000
10 Li :dxx 0.1492 -0.3908 -0.0568 0.2512 -0.1476 -0.3382 0.8420
11 Li :dyy 0.1492 0.3908 -0.0568 0.2512 -0.1476 -0.3382 -0.8420
12 Li :dzz -0.1830 0.0000 -0.0846 -0.5475 0.4948 0.0905 -0.0000
13 Li :dxx -0.6856 1.7505 0.3397 -1.1960 0.7818 1.4141 -3.9085
14 Li :dyy -0.6856 -1.7505 0.3397 -1.1960 0.7818 1.4141 3.9085
15 Li :dzz 0.7909 -0.0000 0.4141 3.0902 -2.2641 -0.0555 0.0000
16 Li :dxx -5.0998 -0.8905 11.7345 2.7131 8.8153 -12.9243 0.8452
17 Li :dyy -5.0998 0.8905 11.7345 2.7131 8.8153 -12.9243 -0.8452
18 Li :dzz -5.9867 0.0000 11.5847 1.1770 9.6087 -12.4345 -0.0000
19 Li :fxxz 0.0287 -0.0164 0.0333 -0.0304 -0.0512 -0.0246 -0.0725
20 Li :fyyz 0.0287 0.0164 0.0333 -0.0304 -0.0512 -0.0246 0.0725
21 Li :fzzz 0.0208 -0.0000 0.0239 0.0280 -0.0343 0.0077 0.0000
22 Li :fxxz -0.0763 0.0509 -0.0736 -0.0855 0.1220 -0.1018 0.2835
23 Li :fyyz -0.0763 -0.0509 -0.0736 -0.0855 0.1220 -0.1018 -0.2835
24 Li :fzzz -0.0478 0.0000 -0.0957 0.2611 0.1572 0.3206 -0.0000
25 Li :g500 0.0414 -0.1335 -0.0018 0.0896 -0.0439 -0.1247 0.2939
26 Li :g500 0.0827 0.0000 -0.0035 0.1792 -0.0879 -0.2495 -0.0000
27 Li :g500 -0.0285 -0.1328 -0.0120 -0.1224 0.1348 -0.1237 0.2896
28 Li :g500 0.0414 0.1335 -0.0018 0.0896 -0.0439 -0.1247 -0.2939
29 Li :g500 -0.0285 0.1328 -0.0120 -0.1224 0.1348 -0.1237 -0.2896
30 Li :g500 -0.0706 0.0000 -0.0154 -0.1631 0.1909 0.0489 -0.0000
31 F :s 0.0020 -0.0000 0.0013 -0.0016 -0.0054 -0.0107 0.0000
32 F :s -0.0476 -0.0000 -0.0088 0.1334 -0.1248 -0.0839 0.0000
33 F :s -0.0211 -0.0000 -0.0189 0.0626 0.0529 0.1387 -0.0000
34 F :s 0.0194 0.0000 -0.0549 0.4247 0.0309 0.3812 -0.0000
35 F :s -0.0013 0.0000 0.3608 -2.3197 -0.5926 -2.7124 -0.0000
36 F :pz 0.0828 -0.0000 0.0669 0.0362 0.1592 0.0695 -0.0000
37 F :pz 0.0220 0.0000 -0.0239 0.1079 -0.0261 0.0391 0.0000
38 F :pz -0.1040 -0.0000 0.1037 -0.5086 0.1181 -0.1852 0.0000
39 F :pz 0.0938 -0.0000 -0.1343 1.1367 0.1007 0.9058 0.0000
43 F :dxx -0.0012 -0.0003 -0.0014 0.0058 0.0038 0.0108 -0.0000
44 F :dyy -0.0012 0.0003 -0.0014 0.0058 0.0038 0.0108 0.0000
46 F :dxx -0.0084 -0.0025 -0.0212 0.1259 0.0463 0.1727 -0.0036
47 F :dyy -0.0084 0.0025 -0.0212 0.1259 0.0463 0.1727 0.0036
48 F :dzz -0.0147 -0.0000 -0.0262 0.0861 0.0472 0.1488 0.0000
52 F :fxxz 0.0092 -0.0001 -0.0099 0.0499 -0.0085 0.0198 0.0005
53 F :fyyz 0.0092 0.0001 -0.0099 0.0499 -0.0085 0.0198 -0.0005
54 F :fzzz 0.0110 0.0000 -0.0101 0.0526 -0.0120 0.0191 -0.0000
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :px -0.0150 -0.0192 -0.0689 -0.0322 0.1092 0.0327 -0.0000
2 Li :px -0.0350 -0.1657 0.2747 0.0147 1.6615 0.1967 0.0000
3 Li :px -0.0372 0.4382 -2.0510 -0.6384 -2.7744 -0.1895 0.0000
4 Li :px 0.0033 -1.2025 1.3253 0.2445 0.9741 0.0517 -0.0000
5 Li :dxz -0.0197 0.1231 0.1574 -0.8182 0.2034 -1.4917 0.0000
6 Li :dxz 0.0400 -0.5359 -0.6594 3.6941 -1.0453 6.8850 -0.0000
7 Li :dxz -0.0435 0.2851 0.4786 -1.7934 0.2316 -1.5456 0.0000
8 Li :fxxx 0.0004 0.0087 -0.0286 0.0009 -0.0749 -0.0374 0.0802
9 Li :fxyy 0.0004 0.0087 -0.0286 0.0009 -0.0749 -0.0374 -0.2406
10 Li :fxzz -0.0038 0.0085 -0.0253 -0.0467 -0.0776 0.1219 0.0000
11 Li :fxxx 0.0021 -0.0223 0.0631 -0.0070 0.1895 0.1287 -0.2619
12 Li :fxyy 0.0021 -0.0223 0.0631 -0.0070 0.1895 0.1287 0.7856
13 Li :fxzz -0.0065 -0.0183 0.0574 0.1144 0.1936 -0.5233 0.0000
14 Li :g500 -0.0032 0.0418 0.0512 -0.2801 0.0725 -0.5202 0.0075
15 Li :g500 -0.0032 0.0418 0.0512 -0.2801 0.0725 -0.5202 -0.0224
16 Li :g500 -0.0057 0.0423 0.0516 -0.2840 0.0737 -0.5238 0.0000
17 F :px -0.9234 0.0579 0.0724 0.1863 -0.0532 -0.0200 0.0000
18 F :px 0.0040 -0.0025 0.0009 0.0645 0.0060 0.0079 -0.0000
19 F :px 0.0208 0.0119 -0.0058 -0.3149 -0.0306 -0.0279 -0.0000
20 F :px -0.0678 0.0039 0.0132 0.1906 -0.0129 0.1257 -0.0000
23 F :dxz 0.0076 0.0022 0.0031 -0.0132 -0.0061 -0.0253 0.0000
27 F :fxxx -0.0026 -0.0012 0.0006 0.0330 0.0028 0.0035 0.0001
28 F :fxyy -0.0026 -0.0012 0.0006 0.0330 0.0028 0.0035 -0.0002
29 F :fxzz -0.0037 -0.0016 0.0008 0.0360 0.0048 0.0005 -0.0000
Orbital 8 9 10 11
1 Li :px 0.1205 -0.3214 0.0088 -0.0537
2 Li :px 0.2702 0.2829 -0.3720 -0.1270
3 Li :px 0.5820 -2.3145 -0.1947 -0.0516
4 Li :px -0.1648 0.6274 0.0505 0.0084
5 Li :dxz -1.1926 -0.1628 -0.1942 -3.1137
6 Li :dxz 5.5161 1.1266 0.2781 11.6765
7 Li :dxz -0.7333 -0.1394 -0.6417 -1.3558
8 Li :fxxx 0.0984 -0.1499 0.0207 -0.0166
9 Li :fxyy 0.0984 -0.1499 0.0207 -0.0166
10 Li :fxzz -0.2148 -0.2450 -0.1040 0.1508
11 Li :fxxx -0.3125 0.4139 0.0685 0.0379
12 Li :fxyy -0.3125 0.4139 0.0685 0.0379
13 Li :fxzz 0.7554 0.7447 -0.5175 0.0659
14 Li :g500 -0.4032 -0.0659 -0.0645 -1.0700
15 Li :g500 -0.4032 -0.0659 -0.0645 -1.0700
16 Li :g500 -0.4165 -0.0713 -0.1147 -1.0854
17 F :px -0.2593 -0.0895 -0.4197 0.1193
18 F :px -0.0935 -0.0339 0.9557 -0.1976
19 F :px 0.3803 0.1310 -4.3416 0.8819
20 F :px -0.7818 -0.3288 3.0943 -0.6161
23 F :dxz -0.0159 -0.0022 -0.0429 -0.0051
24 F :fxxx -0.0005 0.0001 0.0189 -0.0032
25 F :fxyy -0.0005 0.0001 0.0189 -0.0032
26 F :fxzz -0.0023 -0.0012 0.0171 -0.0037
27 F :fxxx -0.0388 -0.0135 0.4411 -0.0878
28 F :fxyy -0.0388 -0.0135 0.4411 -0.0878
29 F :fxzz -0.0304 -0.0090 0.4492 -0.0890
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :py -0.0150 -0.0192 -0.0689 -0.0322 0.1092 0.0327 -0.0000
2 Li :py -0.0350 -0.1657 0.2747 0.0147 1.6615 0.1967 0.0000
3 Li :py -0.0372 0.4382 -2.0510 -0.6384 -2.7744 -0.1895 0.0000
4 Li :py 0.0033 -1.2025 1.3253 0.2445 0.9741 0.0517 -0.0000
5 Li :dyz -0.0197 0.1231 0.1574 -0.8182 0.2034 -1.4917 -0.0000
6 Li :dyz 0.0400 -0.5359 -0.6594 3.6941 -1.0453 6.8850 0.0000
7 Li :dyz -0.0435 0.2851 0.4786 -1.7934 0.2316 -1.5456 0.0000
8 Li :fxxy 0.0004 0.0087 -0.0286 0.0009 -0.0749 -0.0374 -0.2406
9 Li :fyyy 0.0004 0.0087 -0.0286 0.0009 -0.0749 -0.0374 0.0802
10 Li :fyzz -0.0038 0.0085 -0.0253 -0.0467 -0.0776 0.1219 -0.0000
11 Li :fxxy 0.0021 -0.0223 0.0631 -0.0070 0.1895 0.1287 0.7856
12 Li :fyyy 0.0021 -0.0223 0.0631 -0.0070 0.1895 0.1287 -0.2619
13 Li :fyzz -0.0065 -0.0183 0.0574 0.1144 0.1936 -0.5233 -0.0000
14 Li :g500 -0.0032 0.0418 0.0512 -0.2801 0.0725 -0.5202 -0.0224
15 Li :g500 -0.0032 0.0418 0.0512 -0.2801 0.0725 -0.5202 0.0075
16 Li :g500 -0.0057 0.0423 0.0516 -0.2840 0.0737 -0.5238 -0.0000
17 F :py -0.9234 0.0579 0.0724 0.1863 -0.0532 -0.0200 0.0000
18 F :py 0.0040 -0.0025 0.0009 0.0645 0.0060 0.0079 -0.0000
19 F :py 0.0208 0.0119 -0.0058 -0.3149 -0.0306 -0.0279 0.0000
20 F :py -0.0678 0.0039 0.0132 0.1906 -0.0129 0.1257 -0.0000
23 F :dyz 0.0076 0.0022 0.0031 -0.0132 -0.0061 -0.0253 0.0000
27 F :fxxy -0.0026 -0.0012 0.0006 0.0330 0.0028 0.0035 -0.0002
28 F :fyyy -0.0026 -0.0012 0.0006 0.0330 0.0028 0.0035 0.0001
29 F :fyzz -0.0037 -0.0016 0.0008 0.0360 0.0048 0.0005 -0.0000
Orbital 8 9 10 11
1 Li :py 0.1205 -0.3214 0.0088 -0.0537
2 Li :py 0.2702 0.2829 -0.3720 -0.1270
3 Li :py 0.5820 -2.3145 -0.1947 -0.0516
4 Li :py -0.1648 0.6274 0.0505 0.0084
5 Li :dyz -1.1926 -0.1628 -0.1942 -3.1137
6 Li :dyz 5.5161 1.1266 0.2781 11.6765
7 Li :dyz -0.7333 -0.1394 -0.6417 -1.3558
8 Li :fxxy 0.0984 -0.1499 0.0207 -0.0166
9 Li :fyyy 0.0984 -0.1499 0.0207 -0.0166
10 Li :fyzz -0.2148 -0.2450 -0.1040 0.1508
11 Li :fxxy -0.3125 0.4139 0.0685 0.0379
12 Li :fyyy -0.3125 0.4139 0.0685 0.0379
13 Li :fyzz 0.7554 0.7447 -0.5175 0.0659
14 Li :g500 -0.4032 -0.0659 -0.0645 -1.0700
15 Li :g500 -0.4032 -0.0659 -0.0645 -1.0700
16 Li :g500 -0.4165 -0.0713 -0.1147 -1.0854
17 F :py -0.2593 -0.0895 -0.4197 0.1193
18 F :py -0.0935 -0.0339 0.9557 -0.1976
19 F :py 0.3803 0.1310 -4.3416 0.8819
20 F :py -0.7818 -0.3288 3.0943 -0.6161
23 F :dyz -0.0159 -0.0022 -0.0429 -0.0051
24 F :fxxy -0.0005 0.0001 0.0189 -0.0032
25 F :fyyy -0.0005 0.0001 0.0189 -0.0032
26 F :fyzz -0.0023 -0.0012 0.0171 -0.0037
27 F :fxxy -0.0388 -0.0135 0.4411 -0.0878
28 F :fyyy -0.0388 -0.0135 0.4411 -0.0878
29 F :fyzz -0.0304 -0.0090 0.4492 -0.0890
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :dxy 0.7816 1.6840 -0.7561 3.1056 0.0768 -0.0000 -0.2666
2 Li :dxy -3.5011 -7.8169 3.5902 -11.5378 -0.2999 0.0000 0.9669
3 Li :dxy 1.7810 1.6904 -0.6999 1.4562 0.0345 -0.0000 -0.1014
4 Li :fxyz 0.0328 -0.1450 -0.3627 -0.1559 0.3360 -0.0000 -1.5420
5 Li :fxyz -0.1017 0.5670 1.1453 0.0855 -0.2427 0.0000 1.0165
6 Li :g500 0.2670 0.5877 -0.2623 1.0740 0.1327 -0.2887 -0.0766
7 Li :g500 0.2670 0.5877 -0.2623 1.0740 0.1327 0.2887 -0.0766
8 Li :g500 0.2655 0.5793 -0.2941 1.0783 -0.5905 -0.0000 -0.1888
10 F :dxy 0.0007 -0.0000 0.0033 0.0001 -0.0075 -0.0000 -0.0116
11 F :dxy 0.0050 -0.0072 -0.0046 0.0033 -0.0885 -0.0000 -0.1221
13 F :fxyz 0.0003 0.0010 -0.0032 0.0010 -0.0203 -0.0000 -0.0012
Orbital 8 9 10
1 Li :dxy -0.8369 -0.0732 0.1032
2 Li :dxy 9.9182 1.1796 -0.4440
3 Li :dxy -0.9602 -0.1117 0.0386
4 Li :fxyz 0.0365 -0.2384 0.1843
5 Li :fxyz 0.0028 -0.0887 -0.0875
6 Li :g500 -1.0986 -0.0968 0.0335
7 Li :g500 -1.0986 -0.0968 0.0335
8 Li :g500 -1.0532 -0.4704 0.1389
9 F :dxy -0.0011 0.0035 -0.0212
10 F :dxy -0.0142 0.1117 -0.0224
11 F :dxy -0.1410 1.1521 -0.0014
12 F :fxyz 0.0010 -0.0006 -0.0940
13 F :fxyz -0.0053 0.0097 1.0531
14 F :g500 0.0029 -0.0254 -0.0147
15 F :g500 0.0029 -0.0254 -0.0147
16 F :g500 0.0032 -0.0250 -0.0154
Total CPU time used in SIRIUS : 2.57 seconds
Total wall time used in SIRIUS : 0.92 seconds
Date and time (Linux) : Wed Jan 22 22:05:50 2020
Host name : nazare074.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 -26.0916
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -2.4763
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 : 174
Number of t2 amplitudes : 37780
Total number of amplitudes in ccsd : 37954
Iter. 1: Coupled cluster MP2 energy : -107.2848310906917817
Iter. 1: Coupled cluster CC2 energy : -107.2846062798973037
Iter. 2: Coupled cluster CC2 energy : -107.2883945144738078
Iter. 3: Coupled cluster CC2 energy : -107.2899396691523464
Iter. 4: Coupled cluster CC2 energy : -107.2899103773060290
Iter. 5: Coupled cluster CC2 energy : -107.2898857970664608
Iter. 6: Coupled cluster CC2 energy : -107.2899475440851660
Iter. 7: Coupled cluster CC2 energy : -107.2899599584055608
Iter. 8: Coupled cluster CC2 energy : -107.2899556791933549
Iter. 9: Coupled cluster CC2 energy : -107.2899553157121773
Iter. 10: Coupled cluster CC2 energy : -107.2899548018710050
Iter. 11: Coupled cluster CC2 energy : -107.2899545161781703
Iter. 12: Coupled cluster CC2 energy : -107.2899545825084715
Iter. 13: Coupled cluster CC2 energy : -107.2899545970198574
Iter. 14: Coupled cluster CC2 energy : -107.2899545588235810
Iter. 15: Coupled cluster CC2 energy : -107.2899545546820974
CC2 energy converged to within 0.10D-07 is -107.289954554682
Final 2-norm of the CC vector function: 3.12930972D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9736232209
Total MP2 energy: -107.2848310907
Total CC2 energy: -107.2899545547
+--------------------------------------------+
! 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: 37954
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 57
Start vector guessed from diagonal
... selected element no.113
Start vector guessed from diagonal
... selected element no.144
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1890892575 5.1453804364
2 0.2329681026 6.3393845477
3 0.2358513266 6.4178410653
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.100865297158862
@@ 1 2 -107.056986452110536
@@ 1 3 -107.054103228055922
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1454 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9190 %
Double Excitation Contribution : 9.0810 %
||T1||/||T2|| : 3.1642
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 | 57 | | 0.854350 |
| 1 1 | 2 2 | 58 | | 0.368573 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 1 2 2 | 64 57 | 2073 | 0.063029 |
| 1 1 1 1 | 11 1 2 2 | 67 57 | 2268 | 0.066957 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | 6612 | -0.083364 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | 10642 | -0.083364 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9424
Printed all single excitations greater than 0.190703
Printed all double excitations greater than 0.060269
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3394 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1222 %
Double Excitation Contribution : 8.8778 %
||T1||/||T2|| : 3.2037
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 113 | | 0.574648 |
| 2 2 | 2 1 | 114 | | 0.312895 |
| 3 3 | 1 1 | 144 | | -0.574648 |
| 3 3 | 2 1 | 145 | | -0.312895 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.072060 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | 0.072060 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9309
Printed all single excitations greater than 0.190916
Printed all double excitations greater than 0.059591
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.4178 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9458 %
Double Excitation Contribution : 10.0542 %
||T1||/||T2|| : 2.9910
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 | 113 | | 0.586393 |
| 2 2 | 2 1 | 114 | | 0.297505 |
| 3 3 | 1 1 | 144 | | 0.586393 |
| 3 3 | 2 1 | 145 | | 0.297505 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.072359 |
| 3 2 3 2 | 1 1 1 1 | 144 113 | 10409 | -0.064587 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | -0.072359 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9378
Printed all single excitations greater than 0.189680
Printed all double excitations greater than 0.063417
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 75734
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 57
Start vector guessed from diagonal
... selected element no.113
Start vector guessed from diagonal
... selected element no.144
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1877456817 5.1088198799
2 0.2301189942 6.2618563654
3 0.2325247183 6.3273194474
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.102208872932152
@@ 1 2 -107.059835560474255
@@ 1 3 -107.057429836403458
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1088 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5744 %
Double Excitation Contribution (+/-): 1.2230 % / 2.2026 %
||T1||/||T2|| : 5.3096
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 | 57 | | 0.870053 |
| 1 1 | 2 2 | 58 | | 0.384285 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | -0.039132 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | -0.042304 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | -0.039132 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | -0.042304 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9546
Printed all single excitations greater than 0.196545
Printed all double excitations greater than 0.037017
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2619 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8321 %
Double Excitation Contribution (+/-): 1.2845 % / 1.8834 %
||T1||/||T2|| : 5.5287
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 | 113 | | 0.579395 |
| 2 2 | 2 1 | 114 | | 0.327460 |
| 3 3 | 1 1 | 144 | | 0.579395 |
| 3 3 | 2 1 | 145 | | 0.327460 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 7 1 1 | 113 7 | (-) 6335 | -0.007464 |
| 2 1 2 1 | 1 13 1 1 | 113 13 | (+) 6341 | -0.008807 |
| 2 1 2 1 | 1 13 1 1 | 113 13 | (-) 6341 | 0.010049 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (+) 6385 | -0.008515 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | 0.012521 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | 0.007603 |
| 2 1 2 1 | 1 2 1 2 | 113 58 | (-) 6386 | 0.007925 |
| 2 1 2 1 | 1 4 1 2 | 113 60 | (+) 6388 | 0.013995 |
| 2 1 2 1 | 1 4 1 2 | 113 60 | (-) 6388 | -0.014688 |
| 2 1 2 1 | 2 4 1 2 | 114 60 | (+) 6501 | 0.007240 |
| 2 1 2 1 | 2 4 1 2 | 114 60 | (-) 6501 | -0.007857 |
| 2 1 2 1 | 1 6 1 2 | 113 62 | (+) 6390 | 0.010068 |
| 2 1 2 1 | 1 6 1 2 | 113 62 | (-) 6390 | -0.010783 |
| 2 1 2 1 | 1 8 1 2 | 113 64 | (+) 6392 | 0.017113 |
| 2 1 2 1 | 1 8 1 2 | 113 64 | (-) 6392 | -0.017976 |
| 2 1 2 1 | 2 8 1 2 | 114 64 | (+) 6505 | 0.009619 |
| 2 1 2 1 | 2 8 1 2 | 114 64 | (-) 6505 | -0.010147 |
| 2 1 2 1 | 1 11 1 2 | 113 67 | (+) 6395 | 0.018496 |
| 2 1 2 1 | 1 11 1 2 | 113 67 | (-) 6395 | -0.019676 |
| 2 1 2 1 | 2 11 1 2 | 114 67 | (+) 6508 | 0.009702 |
| 2 1 2 1 | 2 11 1 2 | 114 67 | (-) 6508 | -0.010301 |
| 2 1 2 1 | 1 14 1 2 | 113 70 | (+) 6398 | -0.011278 |
| 2 1 2 1 | 1 14 1 2 | 113 70 | (-) 6398 | 0.012019 |
| 2 1 2 1 | 2 14 1 2 | 114 70 | (+) 6511 | -0.007131 |
| 2 1 2 1 | 2 14 1 2 | 114 70 | (-) 6511 | 0.007505 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | -0.013898 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | 0.015107 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | (+) 6513 | -0.007420 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | 0.008066 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | -0.013853 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | 0.014770 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | (+) 6515 | -0.007835 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | (-) 6515 | 0.008268 |
| 2 1 2 1 | 1 28 1 2 | 113 84 | (+) 6412 | -0.007334 |
| 2 1 2 1 | 1 28 1 2 | 113 84 | (-) 6412 | 0.007540 |
| 3 1 3 1 | 1 7 1 1 | 144 7 | (-) 10303 | -0.007464 |
| 3 1 3 1 | 1 13 1 1 | 144 13 | (+) 10309 | -0.008807 |
| 3 1 3 1 | 1 13 1 1 | 144 13 | (-) 10309 | 0.010049 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (+) 10353 | -0.008515 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | 0.012521 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | 0.007603 |
| 3 1 3 1 | 1 2 1 2 | 144 58 | (-) 10354 | 0.007925 |
| 3 1 3 1 | 1 4 1 2 | 144 60 | (+) 10356 | 0.013995 |
| 3 1 3 1 | 1 4 1 2 | 144 60 | (-) 10356 | -0.014688 |
| 3 1 3 1 | 2 4 1 2 | 145 60 | (+) 10500 | 0.007240 |
| 3 1 3 1 | 2 4 1 2 | 145 60 | (-) 10500 | -0.007857 |
| 3 1 3 1 | 1 6 1 2 | 144 62 | (+) 10358 | 0.010068 |
| 3 1 3 1 | 1 6 1 2 | 144 62 | (-) 10358 | -0.010783 |
| 3 1 3 1 | 1 8 1 2 | 144 64 | (+) 10360 | 0.017113 |
| 3 1 3 1 | 1 8 1 2 | 144 64 | (-) 10360 | -0.017976 |
| 3 1 3 1 | 2 8 1 2 | 145 64 | (+) 10504 | 0.009619 |
| 3 1 3 1 | 2 8 1 2 | 145 64 | (-) 10504 | -0.010147 |
| 3 1 3 1 | 1 11 1 2 | 144 67 | (+) 10363 | 0.018496 |
| 3 1 3 1 | 1 11 1 2 | 144 67 | (-) 10363 | -0.019676 |
| 3 1 3 1 | 2 11 1 2 | 145 67 | (+) 10507 | 0.009702 |
| 3 1 3 1 | 2 11 1 2 | 145 67 | (-) 10507 | -0.010301 |
| 3 1 3 1 | 1 14 1 2 | 144 70 | (+) 10366 | -0.011278 |
| 3 1 3 1 | 1 14 1 2 | 144 70 | (-) 10366 | 0.012019 |
| 3 1 3 1 | 2 14 1 2 | 145 70 | (+) 10510 | -0.007131 |
| 3 1 3 1 | 2 14 1 2 | 145 70 | (-) 10510 | 0.007505 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | -0.013898 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | 0.015107 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | (+) 10512 | -0.007420 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | 0.008066 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | -0.013853 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | 0.014770 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | (+) 10514 | -0.007835 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | (-) 10514 | 0.008268 |
| 3 1 3 1 | 1 28 1 2 | 144 84 | (+) 10380 | -0.007334 |
| 3 1 3 1 | 1 28 1 2 | 144 84 | (-) 10380 | 0.007540 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | -0.009495 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.029669 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.007715 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.022872 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.023101 |
| 2 2 2 2 | 17 1 1 1 | 129 113 | (-) 8369 | -0.007133 |
| 2 2 2 2 | 18 1 1 1 | 130 113 | (-) 8498 | 0.007364 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | -0.013369 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | 0.012523 |
| 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | 0.011791 |
| 3 2 3 2 | 1 1 1 1 | 144 113 | (+) 10409 | -0.028874 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | -0.022317 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | (-) 10553 | -0.008246 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | -0.028819 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | -0.025768 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | 0.008989 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | 0.018350 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | 0.019907 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | (+) 11589 | 0.018225 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | 0.020159 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | -0.022317 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | (-) 10410 | 0.008246 |
| 3 2 3 2 | 2 2 1 1 | 145 114 | (+) 10554 | -0.016397 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | -0.016047 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | -0.011586 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | 0.010078 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | 0.010856 |
| 3 2 3 2 | 9 2 1 1 | 152 114 | (+) 11590 | 0.008925 |
| 3 2 3 2 | 9 2 1 1 | 152 114 | (-) 11590 | 0.010209 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | -0.028819 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | 0.025768 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | -0.016047 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | 0.011586 |
| 3 2 3 2 | 3 3 1 1 | 146 115 | (+) 10700 | -0.010186 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | 0.008989 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | 0.018350 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | -0.019907 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | 0.010078 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | -0.010856 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | (+) 10417 | 0.018225 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | -0.020159 |
| 3 2 3 2 | 2 9 1 1 | 145 121 | (+) 10561 | 0.008925 |
| 3 2 3 2 | 2 9 1 1 | 145 121 | (-) 10561 | -0.010209 |
| 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | -0.009495 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | -0.029669 |
| 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | 0.007715 |
| 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | 0.022872 |
| 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | 0.023101 |
| 3 3 3 3 | 17 1 1 1 | 160 144 | (-) 12864 | -0.007133 |
| 3 3 3 3 | 18 1 1 1 | 161 144 | (-) 13024 | 0.007364 |
| 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | -0.013369 |
| 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | 0.012523 |
| 3 3 3 3 | 9 2 1 1 | 152 145 | (-) 11621 | 0.011791 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9542
Printed all single excitations greater than 0.196807
Printed all double excitations greater than 0.007119
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.3273 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6969 %
Double Excitation Contribution (+/-): 1.0175 % / 2.2856 %
||T1||/||T2|| : 5.4106
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 | 113 | | -0.588763 |
| 2 2 | 2 1 | 114 | | -0.322822 |
| 3 3 | 1 1 | 144 | | 0.588763 |
| 3 3 | 2 1 | 145 | | 0.322822 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 7 1 1 | 113 7 | (-) 6335 | 0.007687 |
| 2 1 2 1 | 1 13 1 1 | 113 13 | (+) 6341 | 0.008951 |
| 2 1 2 1 | 1 13 1 1 | 113 13 | (-) 6341 | -0.010276 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (+) 6385 | 0.009997 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | -0.011332 |
| 2 1 2 1 | 1 2 1 2 | 113 58 | (-) 6386 | -0.007864 |
| 2 1 2 1 | 1 4 1 2 | 113 60 | (+) 6388 | -0.013948 |
| 2 1 2 1 | 1 4 1 2 | 113 60 | (-) 6388 | 0.015292 |
| 2 1 2 1 | 2 4 1 2 | 114 60 | (-) 6501 | 0.008105 |
| 2 1 2 1 | 1 6 1 2 | 113 62 | (+) 6390 | -0.010199 |
| 2 1 2 1 | 1 6 1 2 | 113 62 | (-) 6390 | 0.011060 |
| 2 1 2 1 | 1 8 1 2 | 113 64 | (+) 6392 | -0.017226 |
| 2 1 2 1 | 1 8 1 2 | 113 64 | (-) 6392 | 0.018539 |
| 2 1 2 1 | 2 8 1 2 | 114 64 | (+) 6505 | -0.009288 |
| 2 1 2 1 | 2 8 1 2 | 114 64 | (-) 6505 | 0.010293 |
| 2 1 2 1 | 1 11 1 2 | 113 67 | (+) 6395 | -0.018762 |
| 2 1 2 1 | 1 11 1 2 | 113 67 | (-) 6395 | 0.020168 |
| 2 1 2 1 | 2 11 1 2 | 114 67 | (+) 6508 | -0.009501 |
| 2 1 2 1 | 2 11 1 2 | 114 67 | (-) 6508 | 0.010305 |
| 2 1 2 1 | 1 14 1 2 | 113 70 | (+) 6398 | 0.011433 |
| 2 1 2 1 | 1 14 1 2 | 113 70 | (-) 6398 | -0.012298 |
| 2 1 2 1 | 2 14 1 2 | 114 70 | (-) 6511 | -0.007517 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | 0.014149 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | -0.015424 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | (+) 6513 | 0.007320 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | -0.008011 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | 0.014107 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | -0.015059 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | (+) 6515 | 0.007741 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | (-) 6515 | -0.008199 |
| 2 1 2 1 | 1 28 1 2 | 113 84 | (+) 6412 | 0.007483 |
| 2 1 2 1 | 1 28 1 2 | 113 84 | (-) 6412 | -0.007665 |
| 3 1 3 1 | 1 7 1 1 | 144 7 | (-) 10303 | -0.007687 |
| 3 1 3 1 | 1 13 1 1 | 144 13 | (+) 10309 | -0.008951 |
| 3 1 3 1 | 1 13 1 1 | 144 13 | (-) 10309 | 0.010276 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (+) 10353 | -0.009997 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | 0.011332 |
| 3 1 3 1 | 1 2 1 2 | 144 58 | (-) 10354 | 0.007864 |
| 3 1 3 1 | 1 4 1 2 | 144 60 | (+) 10356 | 0.013948 |
| 3 1 3 1 | 1 4 1 2 | 144 60 | (-) 10356 | -0.015292 |
| 3 1 3 1 | 2 4 1 2 | 145 60 | (-) 10500 | -0.008105 |
| 3 1 3 1 | 1 6 1 2 | 144 62 | (+) 10358 | 0.010199 |
| 3 1 3 1 | 1 6 1 2 | 144 62 | (-) 10358 | -0.011060 |
| 3 1 3 1 | 1 8 1 2 | 144 64 | (+) 10360 | 0.017226 |
| 3 1 3 1 | 1 8 1 2 | 144 64 | (-) 10360 | -0.018539 |
| 3 1 3 1 | 2 8 1 2 | 145 64 | (+) 10504 | 0.009288 |
| 3 1 3 1 | 2 8 1 2 | 145 64 | (-) 10504 | -0.010293 |
| 3 1 3 1 | 1 11 1 2 | 144 67 | (+) 10363 | 0.018762 |
| 3 1 3 1 | 1 11 1 2 | 144 67 | (-) 10363 | -0.020168 |
| 3 1 3 1 | 2 11 1 2 | 145 67 | (+) 10507 | 0.009501 |
| 3 1 3 1 | 2 11 1 2 | 145 67 | (-) 10507 | -0.010305 |
| 3 1 3 1 | 1 14 1 2 | 144 70 | (+) 10366 | -0.011433 |
| 3 1 3 1 | 1 14 1 2 | 144 70 | (-) 10366 | 0.012298 |
| 3 1 3 1 | 2 14 1 2 | 145 70 | (-) 10510 | 0.007517 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | -0.014149 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | 0.015424 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | (+) 10512 | -0.007320 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | 0.008011 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | -0.014107 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | 0.015059 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | (+) 10514 | -0.007741 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | (-) 10514 | 0.008199 |
| 3 1 3 1 | 1 28 1 2 | 144 84 | (+) 10380 | -0.007483 |
| 3 1 3 1 | 1 28 1 2 | 144 84 | (-) 10380 | 0.007665 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.009955 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | 0.030686 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | -0.007965 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.023409 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | -0.023568 |
| 2 2 2 2 | 18 1 1 1 | 130 113 | (-) 8498 | -0.007481 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | 0.013574 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | -0.012511 |
| 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.011686 |
| 3 2 3 2 | 1 1 1 1 | 144 113 | (-) 10409 | 0.032075 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | 0.008067 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | (-) 10553 | 0.024636 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | 0.024897 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | 0.031752 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | -0.009916 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | -0.019093 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | -0.020139 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | (+) 11589 | -0.019166 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | -0.020027 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | -0.008067 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | (-) 10410 | 0.024636 |
| 3 2 3 2 | 2 2 1 1 | 145 114 | (-) 10554 | 0.017941 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | 0.011012 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | 0.017238 |
| 3 2 3 2 | 4 2 1 1 | 147 114 | (-) 10845 | -0.007475 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | -0.010266 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | -0.010725 |
| 3 2 3 2 | 9 2 1 1 | 152 114 | (+) 11590 | -0.009387 |
| 3 2 3 2 | 9 2 1 1 | 152 114 | (-) 11590 | -0.009552 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | -0.024897 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | 0.031752 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | -0.011012 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | 0.017238 |
| 3 2 3 2 | 3 3 1 1 | 146 115 | (-) 10700 | 0.010510 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | -0.009916 |
| 3 2 3 2 | 2 4 1 1 | 145 116 | (-) 10556 | -0.007475 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | 0.019093 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | -0.020139 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | 0.010266 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | -0.010725 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | (+) 10417 | 0.019166 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | -0.020027 |
| 3 2 3 2 | 2 9 1 1 | 145 121 | (+) 10561 | 0.009387 |
| 3 2 3 2 | 2 9 1 1 | 145 121 | (-) 10561 | -0.009552 |
| 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | -0.009955 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | -0.030686 |
| 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | 0.007965 |
| 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | 0.023409 |
| 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | 0.023568 |
| 3 3 3 3 | 18 1 1 1 | 161 144 | (-) 13024 | 0.007481 |
| 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | -0.013574 |
| 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | 0.012511 |
| 3 3 3 3 | 9 2 1 1 | 152 145 | (-) 11621 | 0.011686 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9631
Printed all single excitations greater than 0.196669
Printed all double excitations greater than 0.007270
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 36046
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 63
Start vector guessed from diagonal
... selected element no. 32
Start vector guessed from diagonal
... selected element no. 64
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1717586184 4.6737897568
2 0.2505276249 6.8172034562
3 0.2531095875 6.8874622337
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.118195936277701
@@ 2 2 -107.039426929786799
@@ 2 3 -107.036844967145683
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6738 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6809 %
Double Excitation Contribution : 9.3191 %
||T1||/||T2|| : 3.1194
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 | 63 | | 0.851445 |
| 1 2 | 2 1 | 64 | | 0.365632 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 26 2 2 | 49 82 | 10903 | -0.097015 |
| 2 1 1 1 | 22 26 2 2 | 53 82 | 10907 | 0.067647 |
| 2 1 1 1 | 24 26 2 2 | 55 82 | 10909 | 0.065789 |
| 1 1 2 1 | 18 26 1 2 | 80 82 | 10934 | -0.084032 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9402
Printed all single excitations greater than 0.190453
Printed all double excitations greater than 0.061054
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8172 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0940 %
Double Excitation Contribution : 8.9060 %
||T1||/||T2|| : 3.1982
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 | 32 | | 0.804777 |
| 2 1 | 2 2 | 33 | | 0.453029 |
| 2 1 | 3 2 | 34 | | 0.194921 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 15 42 1 1 | 15 42 | 5509 | -0.081036 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | 5540 | -0.079255 |
| 1 1 2 1 | 39 41 1 1 | 101 41 | 5461 | 0.063596 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9528
Printed all single excitations greater than 0.190886
Printed all double excitations greater than 0.059686
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.8875 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0828 %
Double Excitation Contribution : 8.9172 %
||T1||/||T2|| : 3.1960
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 | 63 | | 0.206250 |
| 1 2 | 2 1 | 64 | | -0.192619 |
| 1 2 | 3 1 | 65 | | 0.821454 |
| 1 2 | 4 1 | 66 | | 0.285386 |
| 1 2 | 7 1 | 69 | | -0.251259 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 29 1 2 | 1 85 | 11257 | 0.067435 |
| 2 1 1 1 | 26 29 1 2 | 26 85 | 11282 | -0.081005 |
| 4 1 3 1 | 11 28 1 2 | 129 84 | 11251 | -0.095182 |
| 4 1 3 1 | 15 28 1 2 | 133 84 | 11255 | 0.064019 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.190875
Printed all double excitations greater than 0.059723
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 71958
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 63
Start vector guessed from diagonal
... selected element no. 32
Start vector guessed from diagonal
... selected element no. 64
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1714032921 4.6641208350
2 0.2498451057 6.7986311645
3 0.2511290931 6.8335702385
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.118551262627150
@@ 2 2 -107.040109448971847
@@ 2 3 -107.038825461585617
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6641 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5148 %
Double Excitation Contribution (+/-): 1.1282 % / 2.3569 %
||T1||/||T2|| : 5.2624
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 | 63 | | 0.873214 |
| 1 2 | 2 1 | 64 | | 0.379021 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | 0.048724 |
| 1 1 2 1 | 18 26 1 2 | 80 82 | (+) 10934 | -0.039469 |
| 1 1 2 1 | 18 26 1 2 | 80 82 | (-) 10934 | 0.043035 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9550
Printed all single excitations greater than 0.196484
Printed all double excitations greater than 0.037337
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7986 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6868 %
Double Excitation Contribution (+/-): 1.0940 % / 2.2192 %
||T1||/||T2|| : 5.4021
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 65 | | -0.330717 |
| 2 1 | 1 2 | 32 | | 0.748963 |
| 2 1 | 2 2 | 33 | | 0.429365 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.036828 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.036804 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9260
Printed all single excitations greater than 0.196659
Printed all double excitations greater than 0.036404
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.8336 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6376 %
Double Excitation Contribution (+/-): 1.0997 % / 2.2627 %
||T1||/||T2|| : 5.3611
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 | 63 | | 0.205054 |
| 1 2 | 3 1 | 65 | | 0.759783 |
| 1 2 | 4 1 | 66 | | 0.277233 |
| 1 2 | 7 1 | 69 | | -0.258438 |
| 2 1 | 1 2 | 32 | | 0.337821 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 26 29 1 2 | 26 85 | (-) 11282 | 0.037308 |
| 4 1 3 1 | 11 28 1 2 | 129 84 | (-) 11251 | 0.041586 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9382
Printed all single excitations greater than 0.196609
Printed all double excitations greater than 0.036674
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 36046
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 79
Start vector guessed from diagonal
... selected element no. 32
Start vector guessed from diagonal
... selected element no. 80
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1717586184 4.6737897568
2 0.2505276249 6.8172034562
3 0.2531095875 6.8874622337
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.118195936277687
@@ 3 2 -107.039426929786799
@@ 3 3 -107.036844967145669
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6738 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6809 %
Double Excitation Contribution : 9.3191 %
||T1||/||T2|| : 3.1194
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 | 79 | | 0.851445 |
| 1 3 | 2 1 | 80 | | 0.365632 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 47 1 2 | 19 103 | 13687 | -0.084032 |
| 3 1 1 1 | 19 47 2 2 | 50 103 | 13718 | -0.097015 |
| 3 1 1 1 | 23 47 2 2 | 54 103 | 13722 | 0.067647 |
| 3 1 1 1 | 25 47 2 2 | 56 103 | 13724 | 0.065789 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9402
Printed all single excitations greater than 0.190453
Printed all double excitations greater than 0.061054
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8172 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0940 %
Double Excitation Contribution : 8.9060 %
||T1||/||T2|| : 3.1982
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 | 32 | | 0.804777 |
| 3 1 | 2 2 | 33 | | 0.453029 |
| 3 1 | 3 2 | 34 | | 0.194921 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 15 42 1 1 | 15 42 | 5509 | -0.079255 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | 5540 | -0.081036 |
| 1 1 3 1 | 23 41 1 1 | 101 41 | 5461 | 0.063596 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9528
Printed all single excitations greater than 0.190886
Printed all double excitations greater than 0.059686
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.8875 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0828 %
Double Excitation Contribution : 8.9172 %
||T1||/||T2|| : 3.1960
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 | 79 | | 0.206250 |
| 1 3 | 2 1 | 80 | | -0.192619 |
| 1 3 | 3 1 | 81 | | 0.821454 |
| 1 3 | 4 1 | 82 | | 0.285386 |
| 1 3 | 7 1 | 85 | | -0.251259 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 50 1 2 | 2 106 | 14072 | 0.067435 |
| 1 1 3 1 | 21 49 1 2 | 99 105 | 14035 | -0.081005 |
| 1 1 3 1 | 52 49 1 2 | 130 105 | 14066 | -0.095182 |
| 1 1 3 1 | 56 49 1 2 | 134 105 | 14070 | 0.064019 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.190875
Printed all double excitations greater than 0.059723
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 71958
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 79
Start vector guessed from diagonal
... selected element no. 32
Start vector guessed from diagonal
... selected element no. 80
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1714032921 4.6641208350
2 0.2498451057 6.7986311645
3 0.2511290931 6.8335702385
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.118551262627136
@@ 3 2 -107.040109448971847
@@ 3 3 -107.038825461585589
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6641 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5148 %
Double Excitation Contribution (+/-): 1.1282 % / 2.3569 %
||T1||/||T2|| : 5.2624
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 | 79 | | 0.873214 |
| 1 3 | 2 1 | 80 | | 0.379021 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 47 1 2 | 19 103 | (-) 13687 | 0.043035 |
| 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | 0.048724 |
| 4 1 1 2 | 15 32 2 1 | 31 94 | (+) 32089 | 0.039469 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9550
Printed all single excitations greater than 0.196484
Printed all double excitations greater than 0.037337
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7986 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6868 %
Double Excitation Contribution (+/-): 1.0940 % / 2.2192 %
||T1||/||T2|| : 5.4021
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 81 | | -0.330717 |
| 3 1 | 1 2 | 32 | | 0.748963 |
| 3 1 | 2 2 | 33 | | 0.429365 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.036804 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.036828 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9260
Printed all single excitations greater than 0.196659
Printed all double excitations greater than 0.036404
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.8336 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6376 %
Double Excitation Contribution (+/-): 1.0997 % / 2.2627 %
||T1||/||T2|| : 5.3611
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 | 79 | | 0.205054 |
| 1 3 | 3 1 | 81 | | 0.759783 |
| 1 3 | 4 1 | 82 | | 0.277233 |
| 1 3 | 7 1 | 85 | | -0.258438 |
| 3 1 | 1 2 | 32 | | 0.337821 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 21 49 1 2 | 99 105 | (-) 14035 | 0.037308 |
| 1 1 3 1 | 52 49 1 2 | 130 105 | (-) 14066 | 0.041586 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9382
Printed all single excitations greater than 0.196609
Printed all double excitations greater than 0.036674
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 34406
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 64
Start vector guessed from diagonal
... selected element no. 34
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2329682183 6.3393876956
2 0.2341835363 6.3724581814
3 0.2999935781 8.1632405146
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.056986336427570
@@ 4 2 -107.055771018399270
@@ 4 3 -106.989960976568582
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3394 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7605 %
Double Excitation Contribution : 9.2395 %
||T1||/||T2|| : 3.1342
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 | 64 | | 0.573515 |
| 2 3 | 2 1 | 65 | | 0.312282 |
| 3 2 | 1 1 | 33 | | 0.573499 |
| 3 2 | 2 1 | 34 | | 0.312273 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.065852 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.065854 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9282
Printed all single excitations greater than 0.190537
Printed all double excitations greater than 0.060793
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3725 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0226 %
Double Excitation Contribution : 8.9774 %
||T1||/||T2|| : 3.1842
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 | 64 | | 0.576734 |
| 2 3 | 2 1 | 65 | | 0.310183 |
| 3 2 | 1 1 | 33 | | -0.576552 |
| 3 2 | 2 1 | 34 | | -0.310084 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.065424 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.065445 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9306
Printed all single excitations greater than 0.190812
Printed all double excitations greater than 0.059925
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1632 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4352 %
Double Excitation Contribution : 9.5648 %
||T1||/||T2|| : 3.0749
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 | 64 | | -0.332514 |
| 2 3 | 2 1 | 65 | | 0.559256 |
| 3 2 | 1 1 | 33 | | -0.332839 |
| 3 2 | 2 1 | 34 | | 0.559777 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.063905 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.063854 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9250
Printed all single excitations greater than 0.190195
Printed all double excitations greater than 0.061854
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 68718
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 64
Start vector guessed from diagonal
... selected element no. 34
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2325235214 6.3272868800
2 0.2340217388 6.3680554474
3 0.2999901695 8.1631477606
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.057431033232902
@@ 4 2 -107.055932815902764
@@ 4 3 -106.989964385214620
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3273 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6968 %
Double Excitation Contribution (+/-): 1.0175 % / 2.2856 %
||T1||/||T2|| : 5.4105
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 | 64 | | 0.588747 |
| 2 3 | 2 1 | 65 | | 0.322868 |
| 3 2 | 1 1 | 33 | | 0.588748 |
| 3 2 | 2 1 | 34 | | 0.322869 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 13 4 2 2 | 29 60 | (-) 23531 | -0.007687 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.014106 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.015058 |
| 4 1 1 1 | 12 5 1 2 | 12 61 | (+) 23608 | -0.007482 |
| 4 1 1 1 | 12 5 1 2 | 12 61 | (-) 23608 | 0.007664 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | 0.007763 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.009330 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.016320 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | (+) 23537 | -0.008950 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | 0.010275 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.016994 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | 0.018291 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.033129 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.009508 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.023143 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.023246 |
| 3 1 2 1 | 26 5 1 2 | 58 61 | (-) 23654 | -0.007314 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.012286 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | -0.011398 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.008615 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | -0.011017 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.014499 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | (+) 23581 | -0.009997 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | (-) 23581 | 0.011332 |
| 2 1 3 1 | 17 4 1 2 | 80 60 | (-) 23582 | 0.007863 |
| 2 1 3 1 | 19 4 1 2 | 82 60 | (+) 23584 | 0.013946 |
| 2 1 3 1 | 19 4 1 2 | 82 60 | (-) 23584 | -0.015290 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | 0.010198 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | -0.011059 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | 0.017227 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | -0.018540 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | 0.018764 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | -0.020170 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | (+) 23594 | -0.011434 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | (-) 23594 | 0.012299 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | -0.014150 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | 0.015424 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.015078 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | -0.008063 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | 0.016295 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.024896 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.029306 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.008373 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.019094 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.020409 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.019166 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.020349 |
| 2 1 3 1 | 5 6 1 2 | 68 62 | (-) 23758 | -0.008107 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | (+) 23762 | 0.009290 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | (-) 23762 | -0.010295 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | 0.009502 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.010307 |
| 2 1 3 1 | 15 6 1 2 | 78 62 | (-) 23768 | 0.007518 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | -0.007321 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.008012 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | -0.007743 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | 0.008201 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.010267 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.010954 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | (+) 23850 | 0.009390 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | -0.009844 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | (+) 28975 | -0.009996 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | (-) 28975 | 0.011331 |
| 4 2 1 2 | 6 6 2 1 | 22 118 | (-) 28976 | 0.007863 |
| 4 2 1 2 | 8 6 2 1 | 24 118 | (+) 28978 | 0.013947 |
| 4 2 1 2 | 8 6 2 1 | 24 118 | (-) 28978 | -0.015290 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | 0.010198 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | -0.011060 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | 0.017227 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | -0.018540 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | 0.018765 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | -0.020170 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.016993 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | 0.018291 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.033129 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.009508 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.023144 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.023246 |
| 4 2 1 2 | 15 7 2 1 | 31 119 | (-) 29079 | -0.007314 |
| 4 2 1 2 | 10 8 1 1 | 10 120 | (-) 29152 | -0.008106 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | (+) 29156 | 0.009290 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | (-) 29156 | -0.010296 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | 0.009503 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | -0.010307 |
| 4 2 1 2 | 4 8 2 1 | 20 120 | (-) 29162 | 0.007519 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | -0.007322 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.008013 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | -0.007743 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | 0.008201 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.009330 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.016320 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.012287 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | -0.011398 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | (+) 28988 | -0.011434 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | (-) 28988 | 0.012299 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.014150 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.015424 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.014106 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.015058 |
| 3 2 2 2 | 16 6 1 1 | 48 118 | (+) 29002 | -0.007482 |
| 3 2 2 2 | 16 6 1 1 | 48 118 | (-) 29002 | 0.007663 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | 0.008063 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.024897 |
| 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.011017 |
| 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | -0.019167 |
| 3 2 2 2 | 28 21 1 1 | 60 133 | (+) 30424 | -0.009390 |
| 2 2 3 2 | 2 5 1 1 | 65 117 | (-) 28925 | -0.007687 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | (+) 28931 | -0.008950 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | 0.010274 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.015077 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | 0.016295 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.029306 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.008373 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.020409 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.020349 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.008615 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.014499 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.010954 |
| 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | -0.009845 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.007763 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.019094 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.010267 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.196669
Printed all double excitations greater than 0.007270
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3681 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5692 %
Double Excitation Contribution (+/-): 1.0443 % / 2.3865 %
||T1||/||T2|| : 5.3055
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 | 64 | | 0.593936 |
| 2 3 | 2 1 | 65 | | 0.319189 |
| 3 2 | 1 1 | 33 | | -0.593854 |
| 3 2 | 2 1 | 34 | | -0.319148 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 13 4 2 2 | 29 60 | (-) 23531 | 0.007768 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.014250 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.015213 |
| 4 1 1 1 | 12 5 1 2 | 12 61 | (+) 23608 | 0.007558 |
| 4 1 1 1 | 12 5 1 2 | 12 61 | (-) 23608 | -0.007742 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | -0.010062 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | -0.010439 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.016668 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | (+) 23537 | 0.009041 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | -0.010380 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | -0.019469 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.019627 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.033966 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | 0.009840 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.023460 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | 0.023512 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.012257 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | 0.011308 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | -0.009035 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.011260 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.014582 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | (+) 23581 | 0.010125 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | (-) 23581 | -0.011468 |
| 2 1 3 1 | 17 4 1 2 | 80 60 | (-) 23582 | -0.007952 |
| 2 1 3 1 | 19 4 1 2 | 82 60 | (+) 23584 | -0.014120 |
| 2 1 3 1 | 19 4 1 2 | 82 60 | (-) 23584 | 0.015466 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | -0.010320 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | 0.011183 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | -0.017423 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | 0.018739 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.018974 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.020389 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | (+) 23594 | 0.011548 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | (-) 23594 | -0.012422 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.014302 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.015590 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | -0.015594 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.008375 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.016780 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.025660 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.029820 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | 0.008518 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.019580 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.020537 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | -0.019475 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | 0.020504 |
| 2 1 3 1 | 5 6 1 2 | 68 62 | (-) 23758 | 0.008048 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | (+) 23762 | -0.009232 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | (-) 23762 | 0.010216 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | -0.009429 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | 0.010217 |
| 2 1 3 1 | 15 6 1 2 | 78 62 | (-) 23768 | -0.007459 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | -0.007941 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | 0.007673 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | -0.008125 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.010495 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.010772 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | (+) 23850 | -0.009363 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | 0.009689 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | (+) 28975 | -0.010125 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | (-) 28975 | 0.011468 |
| 4 2 1 2 | 6 6 2 1 | 22 118 | (-) 28976 | 0.007953 |
| 4 2 1 2 | 8 6 2 1 | 24 118 | (+) 28978 | 0.014122 |
| 4 2 1 2 | 8 6 2 1 | 24 118 | (-) 28978 | -0.015468 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | 0.010321 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | -0.011185 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | 0.017426 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | -0.018743 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | 0.018977 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | -0.020393 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.019470 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | 0.019629 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.033971 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.009842 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.023464 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.023515 |
| 4 2 1 2 | 10 8 1 1 | 10 120 | (-) 29152 | -0.008049 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | (+) 29156 | 0.009233 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | (-) 29156 | -0.010217 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | 0.009430 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | -0.010218 |
| 4 2 1 2 | 4 8 2 1 | 20 120 | (-) 29162 | 0.007460 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.007942 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | -0.007674 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | 0.008126 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.010440 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.016670 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.012258 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | -0.011310 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | (+) 28988 | -0.011550 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | (-) 28988 | 0.012424 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.014304 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.015592 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.014252 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.015215 |
| 3 2 2 2 | 16 6 1 1 | 48 118 | (+) 29002 | -0.007558 |
| 3 2 2 2 | 16 6 1 1 | 48 118 | (-) 29002 | 0.007743 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | 0.008375 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.025664 |
| 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.011261 |
| 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | -0.019478 |
| 3 2 2 2 | 28 21 1 1 | 60 133 | (+) 30424 | -0.009364 |
| 2 2 3 2 | 2 5 1 1 | 65 117 | (-) 28925 | -0.007769 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | (+) 28931 | -0.009042 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | 0.010381 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.015595 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | 0.016782 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.029825 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.008519 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.020541 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.020507 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.009036 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.014584 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.010773 |
| 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | -0.009691 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.010063 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.019583 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.010495 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.196539
Printed all double excitations greater than 0.007409
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1631 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2709 %
Double Excitation Contribution (+/-): 1.2257 % / 2.5034 %
||T1||/||T2|| : 5.0809
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 | 64 | | -0.346599 |
| 2 3 | 2 1 | 65 | | 0.574758 |
| 3 2 | 1 1 | 33 | | -0.346313 |
| 3 2 | 2 1 | 34 | | 0.574283 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.008446 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.009091 |
| 4 1 1 1 | 5 6 2 2 | 21 62 | (+) 23711 | -0.008749 |
| 4 1 1 1 | 5 6 2 2 | 21 62 | (-) 23711 | 0.010072 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | 0.018535 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.017310 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.032459 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.009303 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | -0.011271 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.012931 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.022004 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.014279 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | 0.015260 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.022713 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | -0.022627 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | 0.016631 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.015388 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | -0.025263 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.028679 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.008346 |
| 2 1 3 1 | 19 4 1 2 | 82 60 | (+) 23584 | -0.009080 |
| 2 1 3 1 | 19 4 1 2 | 82 60 | (-) 23584 | 0.009489 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | -0.010517 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | 0.010983 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.012030 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.012892 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.008948 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.009740 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | -0.009869 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.024051 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.011305 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.018942 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.019393 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.011598 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.012490 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | -0.012511 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | 0.013517 |
| 2 1 3 1 | 2 6 1 2 | 65 62 | (+) 23755 | -0.009914 |
| 2 1 3 1 | 2 6 1 2 | 65 62 | (-) 23755 | 0.011083 |
| 2 1 3 1 | 3 6 1 2 | 66 62 | (-) 23756 | 0.007757 |
| 2 1 3 1 | 5 6 1 2 | 68 62 | (+) 23758 | 0.013654 |
| 2 1 3 1 | 5 6 1 2 | 68 62 | (-) 23758 | -0.014988 |
| 2 1 3 1 | 7 6 1 2 | 70 62 | (+) 23760 | 0.009679 |
| 2 1 3 1 | 7 6 1 2 | 70 62 | (-) 23760 | -0.010943 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | (+) 23762 | 0.016756 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | (-) 23762 | -0.018335 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | 0.018374 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.019813 |
| 2 1 3 1 | 15 6 1 2 | 78 62 | (+) 23768 | -0.011476 |
| 2 1 3 1 | 15 6 1 2 | 78 62 | (-) 23768 | 0.012410 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | -0.013962 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.015282 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | -0.013980 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | 0.014909 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.018515 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.020089 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | (+) 23850 | 0.018449 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | -0.019809 |
| 4 2 1 2 | 8 6 2 1 | 24 118 | (+) 28978 | -0.009087 |
| 4 2 1 2 | 8 6 2 1 | 24 118 | (-) 28978 | 0.009496 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | -0.010528 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | 0.010994 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | -0.012041 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | 0.012904 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | -0.011280 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.012937 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.022022 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.014292 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | 0.015271 |
| 4 2 1 2 | 7 8 1 1 | 7 120 | (+) 29149 | -0.009922 |
| 4 2 1 2 | 7 8 1 1 | 7 120 | (-) 29149 | 0.011093 |
| 4 2 1 2 | 8 8 1 1 | 8 120 | (-) 29150 | 0.007762 |
| 4 2 1 2 | 10 8 1 1 | 10 120 | (+) 29152 | 0.013664 |
| 4 2 1 2 | 10 8 1 1 | 10 120 | (-) 29152 | -0.014999 |
| 4 2 1 2 | 12 8 1 1 | 12 120 | (+) 29154 | 0.009687 |
| 4 2 1 2 | 12 8 1 1 | 12 120 | (-) 29154 | -0.010951 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | (+) 29156 | 0.016773 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | (-) 29156 | -0.018352 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | 0.018392 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | -0.019833 |
| 4 2 1 2 | 4 8 2 1 | 20 120 | (+) 29162 | -0.011487 |
| 4 2 1 2 | 4 8 2 1 | 20 120 | (-) 29162 | 0.012422 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | -0.013974 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.015296 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | -0.013990 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | 0.014920 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.017323 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.032485 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.009312 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.022736 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | -0.022646 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | 0.008954 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | -0.009746 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.008451 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.009097 |
| 3 2 2 2 | 25 7 1 1 | 57 119 | (+) 29105 | -0.008755 |
| 3 2 2 2 | 25 7 1 1 | 57 119 | (-) 29105 | 0.010079 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.024068 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | 0.016644 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.018958 |
| 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.025283 |
| 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | 0.012520 |
| 3 2 2 2 | 28 21 1 1 | 60 133 | (+) 30424 | -0.018464 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | -0.009876 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.011312 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.019410 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.012501 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | 0.013526 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.015399 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.028702 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.008354 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.020109 |
| 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | -0.019825 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.018548 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.011610 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.018532 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.196235
Printed all double excitations greater than 0.007724
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 174
Number of t2 amplitudes : 37780
Total number of amplitudes in ccsd : 37954
Iter. 1: Coupled cluster RSTAR energy : -107.2899545546820974
Iter. 1: Coupled cluster CCSD energy : -107.2726276673311787
Iter. 2: Coupled cluster CCSD energy : -107.2764454603559727
Iter. 3: Coupled cluster CCSD energy : -107.2788348011157495
Iter. 4: Coupled cluster CCSD energy : -107.2785787604326799
Iter. 5: Coupled cluster CCSD energy : -107.2784538488651975
Iter. 6: Coupled cluster CCSD energy : -107.2784304397626300
Iter. 7: Coupled cluster CCSD energy : -107.2784187089573749
Iter. 8: Coupled cluster CCSD energy : -107.2784101747977559
Iter. 9: Coupled cluster CCSD energy : -107.2784111060389023
Iter. 10: Coupled cluster CCSD energy : -107.2784111885375751
Iter. 11: Coupled cluster CCSD energy : -107.2784114241968041
Iter. 12: Coupled cluster CCSD energy : -107.2784114799315489
Iter. 13: Coupled cluster CCSD energy : -107.2784114246820053
Iter. 14: Coupled cluster CCSD energy : -107.2784113810465527
Iter. 15: Coupled cluster CCSD energy : -107.2784113761111229
CCSD energy converged to within 0.10D-07 is -107.278411376111
Final 2-norm of the CC vector function: 2.29838958D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9736232209
Total RSTAR energy: -107.2899545547
Total CCSD energy: -107.2784113761
+--------------------------------------------+
! 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: 37954
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 0.2312346534 6.2922149975
2 0.2716752606 7.3926598964
3 0.2848135192 7.7501700979
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.047176722669661
@@ 1 2 -107.006736115514940
@@ 1 3 -106.993597856956114
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2922 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0253 %
Double Excitation Contribution : 4.9747 %
||T1||/||T2|| : 4.3706
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 | 57 | | 0.847351 |
| 1 1 | 2 2 | 58 | | 0.398424 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 1 2 2 | 64 57 | 2073 | 0.045030 |
| 1 1 1 1 | 11 1 2 2 | 67 57 | 2268 | 0.051681 |
| 1 1 1 1 | 18 1 2 2 | 74 57 | 2758 | -0.045630 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | 6612 | -0.047199 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | 10642 | -0.047199 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9423
Printed all single excitations greater than 0.194962
Printed all double excitations greater than 0.044608
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3927 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9901 %
Double Excitation Contribution : 5.0099 %
||T1||/||T2|| : 4.3544
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 | 113 | | 0.552687 |
| 2 2 | 2 1 | 114 | | 0.347321 |
| 3 3 | 1 1 | 144 | | -0.552687 |
| 3 3 | 2 1 | 145 | | -0.347321 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.045373 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | 0.045373 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9254
Printed all single excitations greater than 0.194926
Printed all double excitations greater than 0.044766
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.7502 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8642 %
Double Excitation Contribution : 5.1358 %
||T1||/||T2|| : 4.2978
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 | 113 | | 0.590735 |
| 2 2 | 2 1 | 114 | | 0.314934 |
| 3 3 | 1 1 | 144 | | 0.590735 |
| 3 3 | 2 1 | 145 | | 0.314934 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 7 1 1 | 113 7 | 6335 | 0.012198 |
| 2 1 2 1 | 1 8 1 1 | 113 8 | 6336 | -0.009279 |
| 2 1 2 1 | 1 13 1 1 | 113 13 | 6341 | -0.016966 |
| 2 1 2 1 | 1 23 1 1 | 113 23 | 6351 | 0.011696 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | 6385 | -0.012290 |
| 2 1 2 1 | 1 4 1 2 | 113 60 | 6388 | 0.015472 |
| 2 1 2 1 | 1 6 1 2 | 113 62 | 6390 | 0.012137 |
| 2 1 2 1 | 1 8 1 2 | 113 64 | 6392 | 0.022493 |
| 2 1 2 1 | 2 8 1 2 | 114 64 | 6505 | 0.012133 |
| 2 1 2 1 | 1 9 1 2 | 113 65 | 6393 | 0.009086 |
| 2 1 2 1 | 1 11 1 2 | 113 67 | 6395 | 0.026820 |
| 2 1 2 1 | 2 11 1 2 | 114 67 | 6508 | 0.013529 |
| 2 1 2 1 | 1 14 1 2 | 113 70 | 6398 | -0.017027 |
| 2 1 2 1 | 2 14 1 2 | 114 70 | 6511 | -0.010164 |
| 2 1 2 1 | 1 15 1 2 | 113 71 | 6399 | 0.009977 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | 6400 | -0.022678 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | 6513 | -0.011535 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | 6402 | -0.023416 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | 6515 | -0.012695 |
| 2 1 2 1 | 1 28 1 2 | 113 84 | 6412 | -0.012909 |
| 2 1 2 1 | 1 30 1 2 | 113 86 | 6414 | 0.009985 |
| 3 1 3 1 | 1 7 1 1 | 144 7 | 10303 | 0.012198 |
| 3 1 3 1 | 1 8 1 1 | 144 8 | 10304 | -0.009279 |
| 3 1 3 1 | 1 13 1 1 | 144 13 | 10309 | -0.016966 |
| 3 1 3 1 | 1 23 1 1 | 144 23 | 10319 | 0.011696 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | 10353 | -0.012290 |
| 3 1 3 1 | 1 4 1 2 | 144 60 | 10356 | 0.015472 |
| 3 1 3 1 | 1 6 1 2 | 144 62 | 10358 | 0.012137 |
| 3 1 3 1 | 1 8 1 2 | 144 64 | 10360 | 0.022493 |
| 3 1 3 1 | 2 8 1 2 | 145 64 | 10504 | 0.012133 |
| 3 1 3 1 | 1 9 1 2 | 144 65 | 10361 | 0.009086 |
| 3 1 3 1 | 1 11 1 2 | 144 67 | 10363 | 0.026820 |
| 3 1 3 1 | 2 11 1 2 | 145 67 | 10507 | 0.013529 |
| 3 1 3 1 | 1 14 1 2 | 144 70 | 10366 | -0.017027 |
| 3 1 3 1 | 2 14 1 2 | 145 70 | 10510 | -0.010164 |
| 3 1 3 1 | 1 15 1 2 | 144 71 | 10367 | 0.009977 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | 10368 | -0.022678 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | 10512 | -0.011535 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | 10370 | -0.023416 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | 10514 | -0.012695 |
| 3 1 3 1 | 1 28 1 2 | 144 84 | 10380 | -0.012909 |
| 3 1 3 1 | 1 30 1 2 | 144 86 | 10382 | 0.009985 |
| 2 2 2 2 | 1 1 1 1 | 113 113 | 6441 | -0.018296 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | -0.030613 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.045130 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | 6783 | 0.014719 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | 7134 | 0.037491 |
| 2 2 2 2 | 8 1 1 1 | 120 113 | 7253 | 0.011302 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | 7373 | 0.040291 |
| 2 2 2 2 | 10 1 1 1 | 122 113 | 7494 | -0.011096 |
| 2 2 2 2 | 13 1 1 1 | 125 113 | 7863 | 0.011749 |
| 2 2 2 2 | 15 1 1 1 | 127 113 | 8114 | -0.012492 |
| 2 2 2 2 | 17 1 1 1 | 129 113 | 8369 | -0.014147 |
| 2 2 2 2 | 18 1 1 1 | 130 113 | 8498 | 0.014310 |
| 2 2 2 2 | 2 2 1 1 | 114 114 | 6555 | -0.011578 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | 6669 | -0.025795 |
| 2 2 2 2 | 4 2 1 1 | 116 114 | 6784 | 0.010495 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | 7135 | 0.020409 |
| 2 2 2 2 | 9 2 1 1 | 121 114 | 7374 | 0.019911 |
| 3 2 3 2 | 1 1 1 1 | 144 113 | 10409 | -0.029713 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | 10553 | -0.024625 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | 10698 | -0.035595 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | 10844 | 0.011569 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | 11288 | 0.028717 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | 11589 | 0.030671 |
| 3 2 3 2 | 15 1 1 1 | 158 113 | 12516 | -0.009213 |
| 3 2 3 2 | 17 1 1 1 | 160 113 | 12833 | -0.010580 |
| 3 2 3 2 | 18 1 1 1 | 161 113 | 12993 | 0.011218 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | 10410 | -0.024625 |
| 3 2 3 2 | 2 2 1 1 | 145 114 | 10554 | -0.018613 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | 10699 | -0.019918 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | 11289 | 0.015462 |
| 3 2 3 2 | 9 2 1 1 | 152 114 | 11590 | 0.014703 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | 10411 | -0.035595 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | 10555 | -0.019918 |
| 3 2 3 2 | 3 3 1 1 | 146 115 | 10700 | -0.010683 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | 10412 | 0.011569 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | 10415 | 0.028717 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | 10559 | 0.015462 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | 10417 | 0.030671 |
| 3 2 3 2 | 2 9 1 1 | 145 121 | 10561 | 0.014703 |
| 3 2 3 2 | 1 15 1 1 | 144 127 | 10423 | -0.009213 |
| 3 2 3 2 | 1 17 1 1 | 144 129 | 10425 | -0.010580 |
| 3 2 3 2 | 1 18 1 1 | 144 130 | 10426 | 0.011218 |
| 3 3 3 3 | 1 1 1 1 | 144 144 | 10440 | -0.018296 |
| 3 3 3 3 | 2 1 1 1 | 145 144 | 10584 | -0.030613 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | -0.045130 |
| 3 3 3 3 | 4 1 1 1 | 147 144 | 10875 | 0.014719 |
| 3 3 3 3 | 7 1 1 1 | 150 144 | 11319 | 0.037491 |
| 3 3 3 3 | 8 1 1 1 | 151 144 | 11469 | 0.011302 |
| 3 3 3 3 | 9 1 1 1 | 152 144 | 11620 | 0.040291 |
| 3 3 3 3 | 10 1 1 1 | 153 144 | 11772 | -0.011096 |
| 3 3 3 3 | 13 1 1 1 | 156 144 | 12234 | 0.011749 |
| 3 3 3 3 | 15 1 1 1 | 158 144 | 12547 | -0.012492 |
| 3 3 3 3 | 17 1 1 1 | 160 144 | 12864 | -0.014147 |
| 3 3 3 3 | 18 1 1 1 | 161 144 | 13024 | 0.014310 |
| 3 3 3 3 | 2 2 1 1 | 145 145 | 10585 | -0.011578 |
| 3 3 3 3 | 3 2 1 1 | 146 145 | 10730 | -0.025795 |
| 3 3 3 3 | 4 2 1 1 | 147 145 | 10876 | 0.010495 |
| 3 3 3 3 | 7 2 1 1 | 150 145 | 11320 | 0.020409 |
| 3 3 3 3 | 9 2 1 1 | 152 145 | 11621 | 0.019911 |
| 2 2 1 1 | 17 1 2 1 | 48 1 | 16354 | 0.009245 |
| 1 2 2 1 | 29 1 1 1 | 91 1 | 19321 | -0.012099 |
| 4 2 3 1 | 9 1 1 1 | 127 1 | 23227 | 0.012099 |
| 3 3 1 1 | 17 1 2 1 | 48 1 | 25399 | 0.009245 |
| 4 3 2 1 | 9 1 1 1 | 71 1 | 26756 | 0.012099 |
| 1 3 3 1 | 29 1 1 1 | 107 1 | 29942 | 0.012099 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.194797
Printed all double excitations greater than 0.009065
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 75734
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 0.2265087084 6.1636154908
2 0.2649944723 7.2108663980
3 0.2693307644 7.3288629096
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.051902667723681
@@ 1 2 -107.013416903859280
@@ 1 3 -107.009080611713017
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1636 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3508 %
Double Excitation Contribution (+/-): 0.4681 % / 1.1811 %
||T1||/||T2|| : 7.7225
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 | 57 | | 0.838304 |
| 1 1 | 2 2 | 58 | | 0.411652 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 7 1 2 1 | 63 1 | (+) 1954 | -0.005893 |
| 1 1 1 1 | 13 1 2 1 | 69 1 | (+) 2347 | 0.008163 |
| 1 1 1 1 | 21 1 2 1 | 77 1 | (-) 2927 | 0.005556 |
| 1 1 1 1 | 23 1 2 1 | 79 1 | (+) 3082 | -0.005955 |
| 1 1 1 1 | 30 1 2 1 | 86 1 | (-) 3656 | -0.005573 |
| 1 1 1 1 | 31 1 2 1 | 87 1 | (-) 3742 | 0.006047 |
| 1 1 1 1 | 1 7 2 1 | 57 7 | (-) 1603 | -0.008705 |
| 1 1 1 1 | 1 8 2 1 | 57 8 | (-) 1604 | 0.006282 |
| 1 1 1 1 | 1 13 2 1 | 57 13 | (-) 1609 | 0.012230 |
| 1 1 1 1 | 2 13 2 1 | 58 13 | (-) 1666 | 0.005978 |
| 1 1 1 1 | 1 21 2 1 | 57 21 | (-) 1617 | -0.007939 |
| 1 1 1 1 | 1 23 2 1 | 57 23 | (-) 1619 | -0.007820 |
| 1 1 1 1 | 1 31 2 1 | 57 31 | (-) 1627 | -0.007840 |
| 1 1 1 1 | 4 1 2 2 | 60 57 | (-) 1827 | 0.013075 |
| 1 1 1 1 | 6 1 2 2 | 62 57 | (-) 1948 | 0.009472 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | 0.005324 |
| 1 1 1 1 | 8 1 2 2 | 64 57 | (-) 2073 | 0.020929 |
| 1 1 1 1 | 9 1 2 2 | 65 57 | (-) 2137 | 0.008459 |
| 1 1 1 1 | 11 1 2 2 | 67 57 | (-) 2268 | 0.024741 |
| 1 1 1 1 | 14 1 2 2 | 70 57 | (-) 2472 | -0.016534 |
| 1 1 1 1 | 15 1 2 2 | 71 57 | (-) 2542 | 0.008468 |
| 1 1 1 1 | 16 1 2 2 | 72 57 | (-) 2613 | -0.020503 |
| 1 1 1 1 | 18 1 2 2 | 74 57 | (-) 2758 | -0.022530 |
| 1 1 1 1 | 28 1 2 2 | 84 57 | (-) 3543 | -0.013216 |
| 1 1 1 1 | 30 1 2 2 | 86 57 | (-) 3712 | 0.007076 |
| 1 1 1 1 | 4 2 2 2 | 60 58 | (-) 1828 | 0.005958 |
| 1 1 1 1 | 8 2 2 2 | 64 58 | (-) 2074 | 0.010327 |
| 1 1 1 1 | 11 2 2 2 | 67 58 | (-) 2269 | 0.011924 |
| 1 1 1 1 | 14 2 2 2 | 70 58 | (-) 2473 | -0.008620 |
| 1 1 1 1 | 16 2 2 2 | 72 58 | (-) 2614 | -0.009936 |
| 1 1 1 1 | 18 2 2 2 | 74 58 | (-) 2759 | -0.011272 |
| 1 1 1 1 | 28 2 2 2 | 84 58 | (-) 3544 | -0.006574 |
| 2 1 2 1 | 17 1 1 1 | 129 1 | (-) 8257 | 0.006629 |
| 2 1 2 1 | 23 1 1 1 | 135 1 | (-) 9046 | -0.005397 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (+) 6385 | -0.009384 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | -0.010376 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | (+) 6498 | -0.010719 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | -0.012065 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | -0.020329 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | -0.023520 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | (+) 6727 | 0.006673 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | (-) 6727 | 0.007541 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | (+) 7078 | 0.017595 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | (-) 7078 | 0.021103 |
| 2 1 2 1 | 8 1 1 2 | 120 57 | (-) 7197 | 0.006606 |
| 2 1 2 1 | 9 1 1 2 | 121 57 | (+) 7317 | 0.017534 |
| 2 1 2 1 | 9 1 1 2 | 121 57 | (-) 7317 | 0.021410 |
| 2 1 2 1 | 10 1 1 2 | 122 57 | (-) 7438 | -0.005585 |
| 2 1 2 1 | 13 1 1 2 | 125 57 | (-) 7807 | 0.005794 |
| 2 1 2 1 | 15 1 1 2 | 127 57 | (+) 8058 | -0.005734 |
| 2 1 2 1 | 15 1 1 2 | 127 57 | (-) 8058 | -0.006948 |
| 2 1 2 1 | 17 1 1 2 | 129 57 | (+) 8313 | -0.005634 |
| 2 1 2 1 | 17 1 1 2 | 129 57 | (-) 8313 | -0.006202 |
| 2 1 2 1 | 18 1 1 2 | 130 57 | (+) 8442 | 0.006839 |
| 2 1 2 1 | 18 1 1 2 | 130 57 | (-) 8442 | 0.009090 |
| 2 1 2 1 | 2 2 1 2 | 114 58 | (+) 6499 | -0.005214 |
| 2 1 2 1 | 2 2 1 2 | 114 58 | (-) 6499 | -0.005965 |
| 2 1 2 1 | 3 2 1 2 | 115 58 | (+) 6613 | -0.009697 |
| 2 1 2 1 | 3 2 1 2 | 115 58 | (-) 6613 | -0.011386 |
| 2 1 2 1 | 7 2 1 2 | 119 58 | (+) 7079 | 0.008728 |
| 2 1 2 1 | 7 2 1 2 | 119 58 | (-) 7079 | 0.010520 |
| 2 1 2 1 | 9 2 1 2 | 121 58 | (+) 7318 | 0.008146 |
| 2 1 2 1 | 9 2 1 2 | 121 58 | (-) 7318 | 0.010105 |
| 3 1 3 1 | 17 1 1 1 | 160 1 | (-) 12721 | 0.006629 |
| 3 1 3 1 | 23 1 1 1 | 166 1 | (-) 13696 | -0.005397 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (+) 10353 | -0.009384 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | -0.010376 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | (+) 10497 | -0.010719 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | -0.012065 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | -0.020329 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | -0.023520 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | (+) 10788 | 0.006673 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | (-) 10788 | 0.007541 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | (+) 11232 | 0.017595 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | (-) 11232 | 0.021103 |
| 3 1 3 1 | 8 1 1 2 | 151 57 | (-) 11382 | 0.006606 |
| 3 1 3 1 | 9 1 1 2 | 152 57 | (+) 11533 | 0.017534 |
| 3 1 3 1 | 9 1 1 2 | 152 57 | (-) 11533 | 0.021410 |
| 3 1 3 1 | 10 1 1 2 | 153 57 | (-) 11685 | -0.005585 |
| 3 1 3 1 | 13 1 1 2 | 156 57 | (-) 12147 | 0.005794 |
| 3 1 3 1 | 15 1 1 2 | 158 57 | (+) 12460 | -0.005734 |
| 3 1 3 1 | 15 1 1 2 | 158 57 | (-) 12460 | -0.006948 |
| 3 1 3 1 | 17 1 1 2 | 160 57 | (+) 12777 | -0.005634 |
| 3 1 3 1 | 17 1 1 2 | 160 57 | (-) 12777 | -0.006202 |
| 3 1 3 1 | 18 1 1 2 | 161 57 | (+) 12937 | 0.006839 |
| 3 1 3 1 | 18 1 1 2 | 161 57 | (-) 12937 | 0.009090 |
| 3 1 3 1 | 2 2 1 2 | 145 58 | (+) 10498 | -0.005214 |
| 3 1 3 1 | 2 2 1 2 | 145 58 | (-) 10498 | -0.005965 |
| 3 1 3 1 | 3 2 1 2 | 146 58 | (+) 10643 | -0.009697 |
| 3 1 3 1 | 3 2 1 2 | 146 58 | (-) 10643 | -0.011386 |
| 3 1 3 1 | 7 2 1 2 | 150 58 | (+) 11233 | 0.008728 |
| 3 1 3 1 | 7 2 1 2 | 150 58 | (-) 11233 | 0.010520 |
| 3 1 3 1 | 9 2 1 2 | 152 58 | (+) 11534 | 0.008146 |
| 3 1 3 1 | 9 2 1 2 | 152 58 | (-) 11534 | 0.010105 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9406
Printed all single excitations greater than 0.198344
Printed all double excitations greater than 0.005137
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2109 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4399 %
Double Excitation Contribution (+/-): 0.5359 % / 1.0242 %
||T1||/||T2|| : 7.9434
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 | 113 | | 0.537180 |
| 2 2 | 2 1 | 114 | | 0.356119 |
| 2 2 | 3 1 | 115 | | 0.227214 |
| 3 3 | 1 1 | 144 | | 0.537180 |
| 3 3 | 2 1 | 145 | | 0.356119 |
| 3 3 | 3 1 | 146 | | 0.227214 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 7 1 1 | 113 7 | (-) 6335 | -0.005458 |
| 2 1 2 1 | 1 13 1 1 | 113 13 | (+) 6341 | -0.005686 |
| 2 1 2 1 | 1 13 1 1 | 113 13 | (-) 6341 | 0.007704 |
| 2 1 2 1 | 2 13 1 1 | 114 13 | (-) 6454 | 0.005005 |
| 2 1 2 1 | 1 23 1 1 | 113 23 | (-) 6351 | -0.005329 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | 0.006074 |
| 2 1 2 1 | 1 4 1 2 | 113 60 | (+) 6388 | 0.006851 |
| 2 1 2 1 | 1 4 1 2 | 113 60 | (-) 6388 | -0.007655 |
| 2 1 2 1 | 2 4 1 2 | 114 60 | (-) 6501 | -0.005310 |
| 2 1 2 1 | 1 6 1 2 | 113 62 | (+) 6390 | 0.005019 |
| 2 1 2 1 | 1 6 1 2 | 113 62 | (-) 6390 | -0.005906 |
| 2 1 2 1 | 1 8 1 2 | 113 64 | (+) 6392 | 0.009620 |
| 2 1 2 1 | 1 8 1 2 | 113 64 | (-) 6392 | -0.010792 |
| 2 1 2 1 | 2 8 1 2 | 114 64 | (+) 6505 | 0.006884 |
| 2 1 2 1 | 2 8 1 2 | 114 64 | (-) 6505 | -0.007660 |
| 2 1 2 1 | 1 11 1 2 | 113 67 | (+) 6395 | 0.010879 |
| 2 1 2 1 | 1 11 1 2 | 113 67 | (-) 6395 | -0.012598 |
| 2 1 2 1 | 2 11 1 2 | 114 67 | (+) 6508 | 0.007163 |
| 2 1 2 1 | 2 11 1 2 | 114 67 | (-) 6508 | -0.008283 |
| 2 1 2 1 | 1 14 1 2 | 113 70 | (+) 6398 | -0.006993 |
| 2 1 2 1 | 1 14 1 2 | 113 70 | (-) 6398 | 0.008097 |
| 2 1 2 1 | 2 14 1 2 | 114 70 | (+) 6511 | -0.005554 |
| 2 1 2 1 | 2 14 1 2 | 114 70 | (-) 6511 | 0.006186 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | -0.008719 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | 0.010506 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | (+) 6513 | -0.005707 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | 0.006857 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | -0.009109 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | 0.010887 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | (+) 6515 | -0.006423 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | (-) 6515 | 0.007524 |
| 2 1 2 1 | 1 28 1 2 | 113 84 | (+) 6412 | -0.005031 |
| 2 1 2 1 | 1 28 1 2 | 113 84 | (-) 6412 | 0.005928 |
| 3 1 3 1 | 1 7 1 1 | 144 7 | (-) 10303 | -0.005458 |
| 3 1 3 1 | 1 13 1 1 | 144 13 | (+) 10309 | -0.005686 |
| 3 1 3 1 | 1 13 1 1 | 144 13 | (-) 10309 | 0.007704 |
| 3 1 3 1 | 2 13 1 1 | 145 13 | (-) 10453 | 0.005005 |
| 3 1 3 1 | 1 23 1 1 | 144 23 | (-) 10319 | -0.005329 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | 0.006074 |
| 3 1 3 1 | 1 4 1 2 | 144 60 | (+) 10356 | 0.006851 |
| 3 1 3 1 | 1 4 1 2 | 144 60 | (-) 10356 | -0.007655 |
| 3 1 3 1 | 2 4 1 2 | 145 60 | (-) 10500 | -0.005310 |
| 3 1 3 1 | 1 6 1 2 | 144 62 | (+) 10358 | 0.005019 |
| 3 1 3 1 | 1 6 1 2 | 144 62 | (-) 10358 | -0.005906 |
| 3 1 3 1 | 1 8 1 2 | 144 64 | (+) 10360 | 0.009620 |
| 3 1 3 1 | 1 8 1 2 | 144 64 | (-) 10360 | -0.010792 |
| 3 1 3 1 | 2 8 1 2 | 145 64 | (+) 10504 | 0.006884 |
| 3 1 3 1 | 2 8 1 2 | 145 64 | (-) 10504 | -0.007660 |
| 3 1 3 1 | 1 11 1 2 | 144 67 | (+) 10363 | 0.010879 |
| 3 1 3 1 | 1 11 1 2 | 144 67 | (-) 10363 | -0.012598 |
| 3 1 3 1 | 2 11 1 2 | 145 67 | (+) 10507 | 0.007163 |
| 3 1 3 1 | 2 11 1 2 | 145 67 | (-) 10507 | -0.008283 |
| 3 1 3 1 | 1 14 1 2 | 144 70 | (+) 10366 | -0.006993 |
| 3 1 3 1 | 1 14 1 2 | 144 70 | (-) 10366 | 0.008097 |
| 3 1 3 1 | 2 14 1 2 | 145 70 | (+) 10510 | -0.005554 |
| 3 1 3 1 | 2 14 1 2 | 145 70 | (-) 10510 | 0.006186 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | -0.008719 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | 0.010506 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | (+) 10512 | -0.005707 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | 0.006857 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | -0.009109 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | 0.010887 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | (+) 10514 | -0.006423 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | (-) 10514 | 0.007524 |
| 3 1 3 1 | 1 28 1 2 | 144 84 | (+) 10380 | -0.005031 |
| 3 1 3 1 | 1 28 1 2 | 144 84 | (-) 10380 | 0.005928 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.015654 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.016229 |
| 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | 0.005108 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.018162 |
| 2 2 2 2 | 13 1 1 1 | 125 113 | (-) 7863 | 0.005323 |
| 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | -0.005706 |
| 2 2 2 2 | 17 1 1 1 | 129 113 | (-) 8369 | -0.006351 |
| 2 2 2 2 | 18 1 1 1 | 130 113 | (-) 8498 | 0.006542 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | -0.008606 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | 0.010488 |
| 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | 0.011248 |
| 2 2 2 2 | 7 3 1 1 | 119 115 | (-) 7136 | 0.005212 |
| 2 2 2 2 | 9 3 1 1 | 121 115 | (-) 7375 | 0.006901 |
| 3 2 3 2 | 1 1 1 1 | 144 113 | (+) 10409 | -0.011953 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | -0.010685 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | -0.015468 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | -0.012501 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | 0.005068 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | 0.011678 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | 0.012565 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | (+) 11589 | 0.011863 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | 0.013869 |
| 3 2 3 2 | 18 1 1 1 | 161 113 | (-) 12993 | 0.005152 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | -0.010685 |
| 3 2 3 2 | 2 2 1 1 | 145 114 | (+) 10554 | -0.009348 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | -0.011196 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | -0.006836 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | 0.008254 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | 0.008132 |
| 3 2 3 2 | 9 2 1 1 | 152 114 | (+) 11590 | 0.007276 |
| 3 2 3 2 | 9 2 1 1 | 152 114 | (-) 11590 | 0.008422 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | -0.015468 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | 0.012501 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | -0.011196 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | 0.006836 |
| 3 2 3 2 | 3 3 1 1 | 146 115 | (+) 10700 | -0.010483 |
| 3 2 3 2 | 7 3 1 1 | 150 115 | (+) 11290 | 0.005750 |
| 3 2 3 2 | 9 3 1 1 | 152 115 | (-) 11591 | 0.005108 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | 0.005068 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | 0.011678 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | -0.012565 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | 0.008254 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | -0.008132 |
| 3 2 3 2 | 3 7 1 1 | 146 119 | (+) 10704 | 0.005750 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | (+) 10417 | 0.011863 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | -0.013869 |
| 3 2 3 2 | 2 9 1 1 | 145 121 | (+) 10561 | 0.007276 |
| 3 2 3 2 | 2 9 1 1 | 145 121 | (-) 10561 | -0.008422 |
| 3 2 3 2 | 3 9 1 1 | 146 121 | (-) 10706 | -0.005108 |
| 3 2 3 2 | 1 18 1 1 | 144 130 | (-) 10426 | -0.005152 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | -0.015654 |
| 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | 0.016229 |
| 3 3 3 3 | 8 1 1 1 | 151 144 | (-) 11469 | 0.005108 |
| 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | 0.018162 |
| 3 3 3 3 | 13 1 1 1 | 156 144 | (-) 12234 | 0.005323 |
| 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | -0.005706 |
| 3 3 3 3 | 17 1 1 1 | 160 144 | (-) 12864 | -0.006351 |
| 3 3 3 3 | 18 1 1 1 | 161 144 | (-) 13024 | 0.006542 |
| 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | -0.008606 |
| 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | 0.010488 |
| 3 3 3 3 | 9 2 1 1 | 152 145 | (-) 11621 | 0.011248 |
| 3 3 3 3 | 7 3 1 1 | 150 146 | (-) 11321 | 0.005212 |
| 3 3 3 3 | 9 3 1 1 | 152 146 | (-) 11622 | 0.006901 |
| 1 2 2 1 | 29 1 1 1 | 91 1 | (-) 19321 | -0.005542 |
| 4 2 3 1 | 9 1 1 1 | 127 1 | (-) 23227 | 0.005542 |
| 4 3 2 1 | 9 1 1 1 | 71 1 | (-) 26756 | 0.005542 |
| 1 3 3 1 | 29 1 1 1 | 107 1 | (-) 29942 | 0.005542 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.198434
Printed all double excitations greater than 0.004996
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.3289 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3704 %
Double Excitation Contribution (+/-): 0.4003 % / 1.2293 %
||T1||/||T2|| : 7.7695
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 | 113 | | -0.553865 |
| 2 2 | 2 1 | 114 | | -0.355623 |
| 2 2 | 3 1 | 115 | | -0.207251 |
| 3 3 | 1 1 | 144 | | 0.553865 |
| 3 3 | 2 1 | 145 | | 0.355623 |
| 3 3 | 3 1 | 146 | | 0.207251 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 7 1 1 | 113 7 | (-) 6335 | 0.005804 |
| 2 1 2 1 | 1 13 1 1 | 113 13 | (+) 6341 | 0.005738 |
| 2 1 2 1 | 1 13 1 1 | 113 13 | (-) 6341 | -0.008080 |
| 2 1 2 1 | 2 13 1 1 | 114 13 | (-) 6454 | -0.005150 |
| 2 1 2 1 | 1 23 1 1 | 113 23 | (-) 6351 | 0.005543 |
| 2 1 2 1 | 1 4 1 2 | 113 60 | (+) 6388 | -0.006769 |
| 2 1 2 1 | 1 4 1 2 | 113 60 | (-) 6388 | 0.008059 |
| 2 1 2 1 | 2 4 1 2 | 114 60 | (-) 6501 | 0.005502 |
| 2 1 2 1 | 1 6 1 2 | 113 62 | (+) 6390 | -0.005121 |
| 2 1 2 1 | 1 6 1 2 | 113 62 | (-) 6390 | 0.006056 |
| 2 1 2 1 | 1 8 1 2 | 113 64 | (+) 6392 | -0.009567 |
| 2 1 2 1 | 1 8 1 2 | 113 64 | (-) 6392 | 0.011330 |
| 2 1 2 1 | 2 8 1 2 | 114 64 | (+) 6505 | -0.006492 |
| 2 1 2 1 | 2 8 1 2 | 114 64 | (-) 6505 | 0.007901 |
| 2 1 2 1 | 1 11 1 2 | 113 67 | (+) 6395 | -0.010983 |
| 2 1 2 1 | 1 11 1 2 | 113 67 | (-) 6395 | 0.013127 |
| 2 1 2 1 | 2 11 1 2 | 114 67 | (+) 6508 | -0.006895 |
| 2 1 2 1 | 2 11 1 2 | 114 67 | (-) 6508 | 0.008419 |
| 2 1 2 1 | 1 14 1 2 | 113 70 | (+) 6398 | 0.007041 |
| 2 1 2 1 | 1 14 1 2 | 113 70 | (-) 6398 | -0.008437 |
| 2 1 2 1 | 2 14 1 2 | 114 70 | (+) 6511 | 0.005351 |
| 2 1 2 1 | 2 14 1 2 | 114 70 | (-) 6511 | -0.006309 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | 0.008877 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | -0.010896 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | (+) 6513 | 0.005569 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | -0.006915 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | 0.009262 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | -0.011283 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | (+) 6515 | 0.006262 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | (-) 6515 | -0.007590 |
| 2 1 2 1 | 1 28 1 2 | 113 84 | (+) 6412 | 0.005130 |
| 2 1 2 1 | 1 28 1 2 | 113 84 | (-) 6412 | -0.006121 |
| 3 1 3 1 | 1 7 1 1 | 144 7 | (-) 10303 | -0.005804 |
| 3 1 3 1 | 1 13 1 1 | 144 13 | (+) 10309 | -0.005738 |
| 3 1 3 1 | 1 13 1 1 | 144 13 | (-) 10309 | 0.008080 |
| 3 1 3 1 | 2 13 1 1 | 145 13 | (-) 10453 | 0.005150 |
| 3 1 3 1 | 1 23 1 1 | 144 23 | (-) 10319 | -0.005543 |
| 3 1 3 1 | 1 4 1 2 | 144 60 | (+) 10356 | 0.006769 |
| 3 1 3 1 | 1 4 1 2 | 144 60 | (-) 10356 | -0.008059 |
| 3 1 3 1 | 2 4 1 2 | 145 60 | (-) 10500 | -0.005502 |
| 3 1 3 1 | 1 6 1 2 | 144 62 | (+) 10358 | 0.005121 |
| 3 1 3 1 | 1 6 1 2 | 144 62 | (-) 10358 | -0.006056 |
| 3 1 3 1 | 1 8 1 2 | 144 64 | (+) 10360 | 0.009567 |
| 3 1 3 1 | 1 8 1 2 | 144 64 | (-) 10360 | -0.011330 |
| 3 1 3 1 | 2 8 1 2 | 145 64 | (+) 10504 | 0.006492 |
| 3 1 3 1 | 2 8 1 2 | 145 64 | (-) 10504 | -0.007901 |
| 3 1 3 1 | 1 11 1 2 | 144 67 | (+) 10363 | 0.010983 |
| 3 1 3 1 | 1 11 1 2 | 144 67 | (-) 10363 | -0.013127 |
| 3 1 3 1 | 2 11 1 2 | 145 67 | (+) 10507 | 0.006895 |
| 3 1 3 1 | 2 11 1 2 | 145 67 | (-) 10507 | -0.008419 |
| 3 1 3 1 | 1 14 1 2 | 144 70 | (+) 10366 | -0.007041 |
| 3 1 3 1 | 1 14 1 2 | 144 70 | (-) 10366 | 0.008437 |
| 3 1 3 1 | 2 14 1 2 | 145 70 | (+) 10510 | -0.005351 |
| 3 1 3 1 | 2 14 1 2 | 145 70 | (-) 10510 | 0.006309 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | -0.008877 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | 0.010896 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | (+) 10512 | -0.005569 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | 0.006915 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | -0.009262 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | 0.011283 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | (+) 10514 | -0.006262 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | (-) 10514 | 0.007590 |
| 3 1 3 1 | 1 28 1 2 | 144 84 | (+) 10380 | -0.005130 |
| 3 1 3 1 | 1 28 1 2 | 144 84 | (-) 10380 | 0.006121 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | 0.016555 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.016919 |
| 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | -0.005334 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | -0.018840 |
| 2 2 2 2 | 13 1 1 1 | 125 113 | (-) 7863 | -0.005511 |
| 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | 0.005907 |
| 2 2 2 2 | 17 1 1 1 | 129 113 | (-) 8369 | 0.006573 |
| 2 2 2 2 | 18 1 1 1 | 130 113 | (-) 8498 | -0.006745 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | 0.008933 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | -0.010665 |
| 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.011333 |
| 2 2 2 2 | 9 3 1 1 | 121 115 | (-) 7375 | -0.006429 |
| 3 2 3 2 | 1 1 1 1 | 144 113 | (-) 10409 | 0.014115 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | (-) 10553 | 0.012536 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | 0.011461 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | 0.018309 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | -0.006020 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | -0.011103 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | -0.014292 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | (+) 11589 | -0.011934 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | -0.014758 |
| 3 2 3 2 | 18 1 1 1 | 161 113 | (-) 12993 | -0.005285 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | (-) 10410 | 0.012536 |
| 3 2 3 2 | 2 2 1 1 | 145 114 | (-) 10554 | 0.010754 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | 0.006137 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | 0.012881 |
| 3 2 3 2 | 4 2 1 1 | 147 114 | (-) 10845 | -0.005233 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | -0.007100 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | -0.009730 |
| 3 2 3 2 | 9 2 1 1 | 152 114 | (+) 11590 | -0.006906 |
| 3 2 3 2 | 9 2 1 1 | 152 114 | (-) 11590 | -0.008865 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | -0.011461 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | 0.018309 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | -0.006137 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | 0.012881 |
| 3 2 3 2 | 3 3 1 1 | 146 115 | (-) 10700 | 0.011451 |
| 3 2 3 2 | 7 3 1 1 | 150 115 | (-) 11290 | -0.006325 |
| 3 2 3 2 | 9 3 1 1 | 152 115 | (-) 11591 | -0.005343 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | -0.006020 |
| 3 2 3 2 | 2 4 1 1 | 145 116 | (-) 10556 | -0.005233 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | 0.011103 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | -0.014292 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | 0.007100 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | -0.009730 |
| 3 2 3 2 | 3 7 1 1 | 146 119 | (-) 10704 | -0.006325 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | (+) 10417 | 0.011934 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | -0.014758 |
| 3 2 3 2 | 2 9 1 1 | 145 121 | (+) 10561 | 0.006906 |
| 3 2 3 2 | 2 9 1 1 | 145 121 | (-) 10561 | -0.008865 |
| 3 2 3 2 | 3 9 1 1 | 146 121 | (-) 10706 | -0.005343 |
| 3 2 3 2 | 1 18 1 1 | 144 130 | (-) 10426 | -0.005285 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | -0.016555 |
| 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | 0.016919 |
| 3 3 3 3 | 8 1 1 1 | 151 144 | (-) 11469 | 0.005334 |
| 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | 0.018840 |
| 3 3 3 3 | 13 1 1 1 | 156 144 | (-) 12234 | 0.005511 |
| 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | -0.005907 |
| 3 3 3 3 | 17 1 1 1 | 160 144 | (-) 12864 | -0.006573 |
| 3 3 3 3 | 18 1 1 1 | 161 144 | (-) 13024 | 0.006745 |
| 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | -0.008933 |
| 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | 0.010665 |
| 3 3 3 3 | 9 2 1 1 | 152 145 | (-) 11621 | 0.011333 |
| 3 3 3 3 | 9 3 1 1 | 152 146 | (-) 11622 | 0.006429 |
| 1 2 2 1 | 29 1 1 1 | 91 1 | (-) 19321 | 0.005720 |
| 4 2 3 1 | 9 1 1 1 | 127 1 | (-) 23227 | -0.005669 |
| 4 3 2 1 | 9 1 1 1 | 71 1 | (-) 26756 | 0.005669 |
| 1 3 3 1 | 29 1 1 1 | 107 1 | (-) 29942 | 0.005720 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.198364
Printed all double excitations greater than 0.005106
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 36046
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 0.2137921639 5.8175807122
2 0.2887596543 7.8575498964
3 0.2934100086 7.9840924759
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.064619212238185
@@ 2 2 -106.989651721852937
@@ 2 3 -106.985001367479342
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8176 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9132 %
Double Excitation Contribution : 5.0868 %
||T1||/||T2|| : 4.3196
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 | 63 | | 0.844717 |
| 1 2 | 2 1 | 64 | | 0.395481 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 26 2 2 | 49 82 | 10903 | -0.060238 |
| 2 1 1 1 | 22 26 2 2 | 53 82 | 10907 | 0.054307 |
| 2 1 1 1 | 24 26 2 2 | 55 82 | 10909 | 0.057108 |
| 1 1 2 1 | 18 26 1 2 | 80 82 | 10934 | -0.047836 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9392
Printed all single excitations greater than 0.194847
Printed all double excitations greater than 0.045108
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8575 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0273 %
Double Excitation Contribution : 4.9727 %
||T1||/||T2|| : 4.3715
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 | 32 | | 0.772267 |
| 2 1 | 2 2 | 33 | | 0.502895 |
| 2 1 | 3 2 | 34 | | 0.261862 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 15 42 1 1 | 15 42 | 5509 | -0.045003 |
| 1 1 2 1 | 39 41 1 1 | 101 41 | 5461 | 0.046588 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9602
Printed all single excitations greater than 0.194964
Printed all double excitations greater than 0.044599
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.9841 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0333 %
Double Excitation Contribution : 4.9667 %
||T1||/||T2|| : 4.3743
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 | 63 | | 0.261268 |
| 1 2 | 3 1 | 65 | | 0.806372 |
| 1 2 | 4 1 | 66 | | 0.305321 |
| 1 2 | 7 1 | 69 | | -0.308357 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 29 1 2 | 1 85 | 11257 | 0.057780 |
| 2 1 1 1 | 26 29 1 2 | 26 85 | 11282 | -0.045392 |
| 4 1 3 1 | 11 28 1 2 | 129 84 | 11251 | -0.058097 |
| 4 1 3 1 | 15 28 1 2 | 133 84 | 11255 | 0.050776 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9582
Printed all single excitations greater than 0.194970
Printed all double excitations greater than 0.044572
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 71958
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 0.2115218994 5.7558036740
2 0.2863686395 7.7924870760
3 0.2894933879 7.8775158044
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.066889476690676
@@ 2 2 -106.992042736579251
@@ 2 3 -106.988917988210076
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7558 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3041 %
Double Excitation Contribution (+/-): 0.4388 % / 1.2571 %
||T1||/||T2|| : 7.6135
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 | 63 | | 0.844797 |
| 1 2 | 2 1 | 64 | | 0.406249 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | 0.029453 |
| 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | -0.026893 |
| 2 1 1 1 | 24 26 2 2 | 55 82 | (-) 10909 | -0.028432 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9387
Printed all single excitations greater than 0.198297
Printed all double excitations greater than 0.026046
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7925 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3712 %
Double Excitation Contribution (+/-): 0.4154 % / 1.2134 %
||T1||/||T2|| : 7.7714
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 | 32 | | 0.745507 |
| 2 1 | 2 2 | 33 | | 0.502153 |
| 2 1 | 3 2 | 34 | | 0.271315 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 26 2 1 1 | 26 2 | (-) 160 | -0.005839 |
| 2 1 1 1 | 10 41 2 1 | 41 41 | (+) 5401 | 0.005384 |
| 2 1 1 1 | 10 41 2 1 | 41 41 | (-) 5401 | -0.007862 |
| 2 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | 0.005541 |
| 2 1 1 1 | 16 41 2 1 | 47 41 | (+) 5407 | -0.007296 |
| 2 1 1 1 | 16 41 2 1 | 47 41 | (-) 5407 | 0.010896 |
| 2 1 1 1 | 24 41 2 1 | 55 41 | (-) 5415 | -0.007109 |
| 2 1 1 1 | 26 41 2 1 | 57 41 | (+) 5417 | 0.005252 |
| 2 1 1 1 | 26 41 2 1 | 57 41 | (-) 5417 | -0.006876 |
| 2 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.008509 |
| 2 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | 0.010121 |
| 2 1 1 1 | 15 42 1 1 | 15 42 | (+) 5509 | -0.015611 |
| 2 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.020882 |
| 2 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | -0.006100 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | (+) 5513 | 0.014969 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | -0.018550 |
| 2 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | -0.006189 |
| 2 1 1 1 | 21 42 1 1 | 21 42 | (+) 5515 | 0.016138 |
| 2 1 1 1 | 21 42 1 1 | 21 42 | (-) 5515 | -0.019459 |
| 2 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | 0.005915 |
| 2 1 1 1 | 29 42 1 1 | 29 42 | (+) 5523 | -0.005273 |
| 2 1 1 1 | 29 42 1 1 | 29 42 | (-) 5523 | 0.005670 |
| 2 1 1 1 | 30 42 1 1 | 30 42 | (+) 5524 | 0.005990 |
| 2 1 1 1 | 30 42 1 1 | 30 42 | (-) 5524 | -0.007914 |
| 2 1 1 1 | 13 42 2 1 | 44 42 | (+) 5538 | -0.008233 |
| 2 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.009453 |
| 2 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | -0.009272 |
| 2 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | 0.010663 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | -0.018097 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.021055 |
| 2 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | 0.005433 |
| 2 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | -0.006233 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | 0.015334 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | -0.018471 |
| 2 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | -0.006083 |
| 2 1 1 1 | 21 42 2 1 | 52 42 | (+) 5546 | 0.015989 |
| 2 1 1 1 | 21 42 2 1 | 52 42 | (-) 5546 | -0.019394 |
| 2 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | 0.005859 |
| 2 1 1 1 | 29 42 2 1 | 60 42 | (+) 5554 | -0.005181 |
| 2 1 1 1 | 29 42 2 1 | 60 42 | (-) 5554 | 0.005673 |
| 2 1 1 1 | 30 42 2 1 | 61 42 | (+) 5555 | 0.005917 |
| 2 1 1 1 | 30 42 2 1 | 61 42 | (-) 5555 | -0.007898 |
| 2 1 1 1 | 2 43 1 1 | 2 43 | (-) 5630 | -0.006723 |
| 2 1 1 1 | 4 43 1 1 | 4 43 | (-) 5632 | -0.013025 |
| 2 1 1 1 | 5 43 1 1 | 5 43 | (-) 5633 | -0.005742 |
| 2 1 1 1 | 7 43 1 1 | 7 43 | (-) 5635 | -0.014930 |
| 2 1 1 1 | 10 43 1 1 | 10 43 | (-) 5638 | 0.010409 |
| 2 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | 0.012186 |
| 2 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | 0.013702 |
| 2 1 1 1 | 24 43 1 1 | 24 43 | (-) 5652 | 0.007995 |
| 2 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | 0.005271 |
| 2 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.006967 |
| 2 1 1 1 | 24 43 2 1 | 55 43 | (+) 5683 | -0.009157 |
| 2 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | 0.013689 |
| 2 1 1 1 | 28 43 2 1 | 59 43 | (+) 5687 | 0.010224 |
| 2 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.012809 |
| 2 1 1 1 | 30 43 2 1 | 61 43 | (+) 5689 | 0.009897 |
| 2 1 1 1 | 30 43 2 1 | 61 43 | (-) 5689 | -0.012158 |
| 2 1 1 1 | 13 44 2 1 | 44 44 | (-) 5806 | -0.006309 |
| 2 1 1 1 | 16 44 2 1 | 47 44 | (-) 5809 | -0.007749 |
| 2 1 1 1 | 21 44 2 1 | 52 44 | (-) 5814 | 0.006209 |
| 2 1 1 1 | 23 44 2 1 | 54 44 | (-) 5816 | 0.006890 |
| 2 1 1 1 | 1 29 1 2 | 1 85 | (-) 11257 | 0.006447 |
| 2 1 1 1 | 26 29 1 2 | 26 85 | (-) 11282 | -0.005172 |
| 1 1 2 1 | 25 1 1 1 | 87 1 | (-) 87 | -0.005368 |
| 1 1 2 1 | 3 41 1 1 | 65 41 | (-) 5425 | -0.006983 |
| 1 1 2 1 | 29 41 1 1 | 91 41 | (-) 5451 | 0.007734 |
| 1 1 2 1 | 30 41 1 1 | 92 41 | (-) 5452 | 0.005968 |
| 1 1 2 1 | 32 41 1 1 | 94 41 | (-) 5454 | -0.012723 |
| 1 1 2 1 | 34 41 1 1 | 96 41 | (-) 5456 | -0.009930 |
| 1 1 2 1 | 36 41 1 1 | 98 41 | (-) 5458 | -0.018575 |
| 1 1 2 1 | 37 41 1 1 | 99 41 | (-) 5459 | -0.007645 |
| 1 1 2 1 | 39 41 1 1 | 101 41 | (-) 5461 | -0.022339 |
| 1 1 2 1 | 42 41 1 1 | 104 41 | (-) 5464 | 0.013884 |
| 1 1 2 1 | 43 41 1 1 | 105 41 | (-) 5465 | -0.008153 |
| 1 1 2 1 | 44 41 1 1 | 106 41 | (-) 5466 | 0.018293 |
| 1 1 2 1 | 46 41 1 1 | 108 41 | (-) 5468 | 0.019682 |
| 1 1 2 1 | 56 41 1 1 | 118 41 | (-) 5478 | 0.011594 |
| 1 1 2 1 | 19 42 1 1 | 81 42 | (-) 5575 | -0.005255 |
| 1 1 2 1 | 25 42 1 1 | 87 42 | (-) 5581 | 0.007331 |
| 1 1 2 1 | 8 43 1 1 | 70 43 | (-) 5698 | -0.005388 |
| 1 1 2 1 | 22 43 1 1 | 84 43 | (+) 5712 | -0.005522 |
| 1 1 2 1 | 22 43 1 1 | 84 43 | (-) 5712 | 0.006400 |
| 1 1 2 1 | 23 43 1 1 | 85 43 | (+) 5713 | -0.006534 |
| 1 1 2 1 | 23 43 1 1 | 85 43 | (-) 5713 | 0.007535 |
| 1 1 2 1 | 24 43 1 1 | 86 43 | (+) 5714 | -0.011946 |
| 1 1 2 1 | 24 43 1 1 | 86 43 | (-) 5714 | 0.014023 |
| 1 1 2 1 | 28 43 1 1 | 90 43 | (+) 5718 | 0.010619 |
| 1 1 2 1 | 28 43 1 1 | 90 43 | (-) 5718 | -0.012746 |
| 1 1 2 1 | 30 43 1 1 | 92 43 | (+) 5720 | 0.009835 |
| 1 1 2 1 | 30 43 1 1 | 92 43 | (-) 5720 | -0.012180 |
| 1 1 2 1 | 39 43 1 1 | 101 43 | (-) 5729 | -0.005370 |
| 1 1 2 1 | 33 44 1 1 | 95 44 | (-) 5857 | 0.006654 |
| 1 1 2 1 | 37 44 1 1 | 99 44 | (-) 5861 | -0.006584 |
| 1 1 2 1 | 39 44 1 1 | 101 44 | (+) 5863 | 0.005687 |
| 1 1 2 1 | 39 44 1 1 | 101 44 | (-) 5863 | -0.006546 |
| 4 1 3 1 | 11 1 1 1 | 129 1 | (-) 129 | -0.005852 |
| 4 1 3 1 | 2 41 1 1 | 120 41 | (-) 5480 | -0.006466 |
| 4 1 3 1 | 13 42 1 1 | 131 42 | (-) 5625 | 0.005110 |
| 4 1 3 1 | 16 42 1 1 | 134 42 | (-) 5628 | -0.008570 |
| 4 1 3 1 | 8 44 1 1 | 126 44 | (+) 5888 | -0.005980 |
| 4 1 3 1 | 8 44 1 1 | 126 44 | (-) 5888 | 0.007372 |
| 4 1 3 1 | 12 44 1 1 | 130 44 | (+) 5892 | 0.005321 |
| 4 1 3 1 | 12 44 1 1 | 130 44 | (-) 5892 | -0.006576 |
| 4 1 3 1 | 14 44 1 1 | 132 44 | (+) 5894 | 0.005222 |
| 4 1 3 1 | 14 44 1 1 | 132 44 | (-) 5894 | -0.006455 |
| 4 1 3 1 | 11 28 1 2 | 129 84 | (-) 11251 | -0.006318 |
| 4 1 3 1 | 15 28 1 2 | 133 84 | (-) 11255 | 0.005642 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9452
Printed all single excitations greater than 0.198365
Printed all double excitations greater than 0.005105
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8775 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3510 %
Double Excitation Contribution (+/-): 0.4233 % / 1.2257 %
||T1||/||T2|| : 7.7229
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 | 63 | | 0.287198 |
| 1 2 | 3 1 | 65 | | 0.765323 |
| 1 2 | 4 1 | 66 | | 0.312484 |
| 1 2 | 7 1 | 69 | | -0.333190 |
| 2 1 | 1 2 | 32 | | 0.201438 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 29 1 2 | 1 85 | (-) 11257 | -0.026975 |
| 4 1 3 1 | 11 28 1 2 | 129 84 | (-) 11251 | 0.026266 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9586
Printed all single excitations greater than 0.198344
Printed all double excitations greater than 0.025682
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 36046
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 0.2137921639 5.8175807122
2 0.2887596543 7.8575498964
3 0.2934100086 7.9840924759
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.064619212238227
@@ 3 2 -106.989651721852923
@@ 3 3 -106.985001367479384
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8176 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9132 %
Double Excitation Contribution : 5.0868 %
||T1||/||T2|| : 4.3196
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 | 79 | | 0.844717 |
| 1 3 | 2 1 | 80 | | 0.395481 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 47 1 2 | 19 103 | 13687 | -0.047836 |
| 3 1 1 1 | 19 47 2 2 | 50 103 | 13718 | -0.060238 |
| 3 1 1 1 | 23 47 2 2 | 54 103 | 13722 | 0.054307 |
| 3 1 1 1 | 25 47 2 2 | 56 103 | 13724 | 0.057108 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9392
Printed all single excitations greater than 0.194847
Printed all double excitations greater than 0.045108
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8575 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0273 %
Double Excitation Contribution : 4.9727 %
||T1||/||T2|| : 4.3715
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 | 32 | | 0.772267 |
| 3 1 | 2 2 | 33 | | 0.502895 |
| 3 1 | 3 2 | 34 | | 0.261862 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 15 42 2 1 | 46 42 | 5540 | -0.045003 |
| 1 1 3 1 | 23 41 1 1 | 101 41 | 5461 | 0.046588 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9602
Printed all single excitations greater than 0.194964
Printed all double excitations greater than 0.044599
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.9841 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0333 %
Double Excitation Contribution : 4.9667 %
||T1||/||T2|| : 4.3743
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 | 79 | | 0.261268 |
| 1 3 | 3 1 | 81 | | 0.806372 |
| 1 3 | 4 1 | 82 | | 0.305321 |
| 1 3 | 7 1 | 85 | | -0.308357 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 50 1 2 | 2 106 | 14072 | 0.057780 |
| 1 1 3 1 | 21 49 1 2 | 99 105 | 14035 | -0.045392 |
| 1 1 3 1 | 52 49 1 2 | 130 105 | 14066 | -0.058097 |
| 1 1 3 1 | 56 49 1 2 | 134 105 | 14070 | 0.050776 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9582
Printed all single excitations greater than 0.194970
Printed all double excitations greater than 0.044572
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 71958
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 0.2115218994 5.7558036739
2 0.2863686395 7.7924870760
3 0.2894933879 7.8775158044
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.066889476690704
@@ 3 2 -106.992042736579251
@@ 3 3 -106.988917988210119
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7558 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3041 %
Double Excitation Contribution (+/-): 0.4388 % / 1.2571 %
||T1||/||T2|| : 7.6135
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 | 79 | | 0.844797 |
| 1 3 | 2 1 | 80 | | 0.406249 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | 0.029453 |
| 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | -0.026893 |
| 3 1 1 1 | 25 47 2 2 | 56 103 | (-) 13724 | -0.028432 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9387
Printed all single excitations greater than 0.198297
Printed all double excitations greater than 0.026046
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7925 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3712 %
Double Excitation Contribution (+/-): 0.4154 % / 1.2134 %
||T1||/||T2|| : 7.7714
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 | 32 | | 0.745507 |
| 3 1 | 2 2 | 33 | | 0.502153 |
| 3 1 | 3 2 | 34 | | 0.271315 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 26 2 1 1 | 26 2 | (-) 160 | -0.005852 |
| 3 1 1 1 | 10 41 2 1 | 41 41 | (+) 5401 | 0.005384 |
| 3 1 1 1 | 10 41 2 1 | 41 41 | (-) 5401 | -0.007862 |
| 3 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | 0.005541 |
| 3 1 1 1 | 16 41 2 1 | 47 41 | (+) 5407 | -0.007296 |
| 3 1 1 1 | 16 41 2 1 | 47 41 | (-) 5407 | 0.010896 |
| 3 1 1 1 | 24 41 2 1 | 55 41 | (-) 5415 | -0.007109 |
| 3 1 1 1 | 26 41 2 1 | 57 41 | (+) 5417 | 0.005252 |
| 3 1 1 1 | 26 41 2 1 | 57 41 | (-) 5417 | -0.006876 |
| 3 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.009453 |
| 3 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | 0.010663 |
| 3 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.021055 |
| 3 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | -0.006233 |
| 3 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | -0.018471 |
| 3 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | -0.006083 |
| 3 1 1 1 | 21 42 1 1 | 21 42 | (-) 5515 | -0.019394 |
| 3 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | 0.005859 |
| 3 1 1 1 | 29 42 1 1 | 29 42 | (-) 5523 | 0.005673 |
| 3 1 1 1 | 30 42 1 1 | 30 42 | (-) 5524 | -0.007898 |
| 3 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.008509 |
| 3 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | 0.010121 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | -0.015611 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.020882 |
| 3 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | -0.006100 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | 0.014969 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | -0.018550 |
| 3 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | -0.006189 |
| 3 1 1 1 | 21 42 2 1 | 52 42 | (+) 5546 | 0.016138 |
| 3 1 1 1 | 21 42 2 1 | 52 42 | (-) 5546 | -0.019459 |
| 3 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | 0.005915 |
| 3 1 1 1 | 29 42 2 1 | 60 42 | (+) 5554 | -0.005273 |
| 3 1 1 1 | 29 42 2 1 | 60 42 | (-) 5554 | 0.005670 |
| 3 1 1 1 | 30 42 2 1 | 61 42 | (+) 5555 | 0.005990 |
| 3 1 1 1 | 30 42 2 1 | 61 42 | (-) 5555 | -0.007914 |
| 3 1 1 1 | 2 43 1 1 | 2 43 | (-) 5630 | -0.006723 |
| 3 1 1 1 | 4 43 1 1 | 4 43 | (-) 5632 | -0.013025 |
| 3 1 1 1 | 5 43 1 1 | 5 43 | (-) 5633 | -0.005742 |
| 3 1 1 1 | 7 43 1 1 | 7 43 | (-) 5635 | -0.014930 |
| 3 1 1 1 | 10 43 1 1 | 10 43 | (-) 5638 | 0.010409 |
| 3 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | 0.012186 |
| 3 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | 0.013702 |
| 3 1 1 1 | 24 43 1 1 | 24 43 | (-) 5652 | 0.007995 |
| 3 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | 0.006400 |
| 3 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.007535 |
| 3 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | 0.014023 |
| 3 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.012746 |
| 3 1 1 1 | 30 43 2 1 | 61 43 | (-) 5689 | -0.012180 |
| 3 1 1 1 | 13 44 2 1 | 44 44 | (-) 5806 | -0.006309 |
| 3 1 1 1 | 16 44 2 1 | 47 44 | (-) 5809 | -0.007749 |
| 3 1 1 1 | 21 44 2 1 | 52 44 | (-) 5814 | 0.006209 |
| 3 1 1 1 | 23 44 2 1 | 54 44 | (-) 5816 | 0.006890 |
| 3 1 1 1 | 2 50 1 2 | 2 106 | (-) 14072 | 0.006447 |
| 4 1 2 1 | 3 41 1 1 | 65 41 | (-) 5425 | -0.006983 |
| 4 1 2 1 | 8 43 1 1 | 70 43 | (-) 5698 | -0.005370 |
| 1 1 3 1 | 9 1 1 1 | 87 1 | (-) 87 | -0.005368 |
| 1 1 3 1 | 51 1 1 1 | 129 1 | (-) 129 | -0.005839 |
| 1 1 3 1 | 13 41 1 1 | 91 41 | (-) 5451 | 0.007734 |
| 1 1 3 1 | 14 41 1 1 | 92 41 | (-) 5452 | 0.005968 |
| 1 1 3 1 | 16 41 1 1 | 94 41 | (-) 5454 | -0.012723 |
| 1 1 3 1 | 18 41 1 1 | 96 41 | (-) 5456 | -0.009930 |
| 1 1 3 1 | 20 41 1 1 | 98 41 | (-) 5458 | -0.018575 |
| 1 1 3 1 | 21 41 1 1 | 99 41 | (-) 5459 | -0.007645 |
| 1 1 3 1 | 23 41 1 1 | 101 41 | (-) 5461 | -0.022339 |
| 1 1 3 1 | 26 41 1 1 | 104 41 | (-) 5464 | 0.013884 |
| 1 1 3 1 | 27 41 1 1 | 105 41 | (-) 5465 | -0.008153 |
| 1 1 3 1 | 28 41 1 1 | 106 41 | (-) 5466 | 0.018293 |
| 1 1 3 1 | 30 41 1 1 | 108 41 | (-) 5468 | 0.019682 |
| 1 1 3 1 | 40 41 1 1 | 118 41 | (-) 5478 | 0.011594 |
| 1 1 3 1 | 42 41 1 1 | 120 41 | (-) 5480 | -0.006466 |
| 1 1 3 1 | 3 42 1 1 | 81 42 | (-) 5575 | -0.005255 |
| 1 1 3 1 | 9 42 1 1 | 87 42 | (-) 5581 | 0.007331 |
| 1 1 3 1 | 53 42 1 1 | 131 42 | (-) 5625 | 0.005110 |
| 1 1 3 1 | 56 42 1 1 | 134 42 | (-) 5628 | -0.008570 |
| 1 1 3 1 | 6 43 1 1 | 84 43 | (-) 5712 | 0.005271 |
| 1 1 3 1 | 7 43 1 1 | 85 43 | (-) 5713 | 0.006967 |
| 1 1 3 1 | 8 43 1 1 | 86 43 | (+) 5714 | -0.009157 |
| 1 1 3 1 | 8 43 1 1 | 86 43 | (-) 5714 | 0.013689 |
| 1 1 3 1 | 12 43 1 1 | 90 43 | (+) 5718 | 0.010224 |
| 1 1 3 1 | 12 43 1 1 | 90 43 | (-) 5718 | -0.012809 |
| 1 1 3 1 | 14 43 1 1 | 92 43 | (+) 5720 | 0.009897 |
| 1 1 3 1 | 14 43 1 1 | 92 43 | (-) 5720 | -0.012158 |
| 1 1 3 1 | 23 43 1 1 | 101 43 | (-) 5729 | -0.005388 |
| 1 1 3 1 | 17 44 1 1 | 95 44 | (-) 5857 | 0.007372 |
| 1 1 3 1 | 21 44 1 1 | 99 44 | (-) 5861 | -0.006576 |
| 1 1 3 1 | 23 44 1 1 | 101 44 | (-) 5863 | -0.006455 |
| 1 1 3 1 | 48 44 1 1 | 126 44 | (-) 5888 | 0.006654 |
| 1 1 3 1 | 52 44 1 1 | 130 44 | (-) 5892 | -0.006584 |
| 1 1 3 1 | 54 44 1 1 | 132 44 | (+) 5894 | 0.005687 |
| 1 1 3 1 | 54 44 1 1 | 132 44 | (-) 5894 | -0.006546 |
| 1 1 3 1 | 21 49 1 2 | 99 105 | (-) 14035 | -0.005172 |
| 1 1 3 1 | 52 49 1 2 | 130 105 | (-) 14066 | -0.006318 |
| 1 1 3 1 | 56 49 1 2 | 134 105 | (-) 14070 | 0.005642 |
| 4 2 1 1 | 2 16 1 2 | 2 47 | (+) 27642 | -0.015334 |
| 4 2 1 1 | 4 16 1 2 | 4 47 | (+) 27644 | -0.015989 |
| 4 2 1 1 | 12 16 1 2 | 12 47 | (+) 27652 | 0.005181 |
| 4 2 1 1 | 13 16 1 2 | 13 47 | (+) 27653 | -0.005917 |
| 3 2 2 1 | 4 17 1 2 | 36 48 | (+) 27770 | 0.005522 |
| 3 2 2 1 | 5 17 1 2 | 37 48 | (+) 27771 | 0.006534 |
| 3 2 2 1 | 6 17 1 2 | 38 48 | (+) 27772 | 0.011946 |
| 3 2 2 1 | 10 17 1 2 | 42 48 | (+) 27776 | -0.010619 |
| 3 2 2 1 | 12 17 1 2 | 44 48 | (+) 27778 | -0.009835 |
| 2 2 3 1 | 27 15 1 2 | 90 46 | (+) 27636 | 0.008233 |
| 2 2 3 1 | 28 15 1 2 | 91 46 | (+) 27637 | 0.009272 |
| 2 2 3 1 | 29 15 1 2 | 92 46 | (+) 27638 | 0.018097 |
| 2 2 3 1 | 30 15 1 2 | 93 46 | (+) 27639 | -0.005433 |
| 2 2 3 1 | 15 18 1 2 | 78 49 | (+) 27906 | 0.005980 |
| 2 2 3 1 | 19 18 1 2 | 82 49 | (+) 27910 | -0.005321 |
| 2 2 3 1 | 21 18 1 2 | 84 49 | (+) 27912 | -0.005222 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9452
Printed all single excitations greater than 0.198365
Printed all double excitations greater than 0.005105
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8775 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3510 %
Double Excitation Contribution (+/-): 0.4233 % / 1.2257 %
||T1||/||T2|| : 7.7229
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 | 79 | | 0.287198 |
| 1 3 | 3 1 | 81 | | 0.765323 |
| 1 3 | 4 1 | 82 | | 0.312484 |
| 1 3 | 7 1 | 85 | | -0.333190 |
| 3 1 | 1 2 | 32 | | 0.201438 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 50 1 2 | 2 106 | (-) 14072 | -0.026975 |
| 1 1 3 1 | 52 49 1 2 | 130 105 | (-) 14066 | 0.026266 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9586
Printed all single excitations greater than 0.198344
Printed all double excitations greater than 0.025682
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 34406
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 0.2716752562 7.3926597761
2 0.2728611381 7.4249292652
3 0.3468607381 9.4385608121
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.006736119934956
@@ 4 2 -107.005550237996388
@@ 4 3 -106.931550637998683
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3927 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8567 %
Double Excitation Contribution : 5.1433 %
||T1||/||T2|| : 4.2945
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 | 64 | | 0.552304 |
| 2 3 | 2 1 | 65 | | 0.347055 |
| 3 2 | 1 1 | 33 | | 0.552304 |
| 3 2 | 2 1 | 34 | | 0.347055 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 13 1 1 1 | 91 1 | 91 | -0.011406 |
| 1 2 3 1 | 49 1 1 1 | 127 1 | 127 | 0.011361 |
| 3 1 1 2 | 1 9 1 1 | 1 71 | 9381 | 0.011361 |
| 3 1 1 2 | 1 45 1 1 | 1 107 | 14205 | 0.011406 |
| 4 1 1 1 | 13 4 2 2 | 29 60 | 23531 | 0.011584 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | -0.022405 |
| 4 1 1 1 | 12 5 1 2 | 12 61 | 23608 | -0.012160 |
| 4 1 1 1 | 14 5 1 2 | 14 61 | 23610 | 0.009277 |
| 4 1 1 1 | 5 6 2 2 | 21 62 | 23711 | -0.010033 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | -0.012399 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.013689 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.024944 |
| 4 1 1 1 | 13 9 1 2 | 13 65 | 23985 | -0.009205 |
| 4 1 1 1 | 15 9 1 2 | 15 65 | 23987 | -0.014512 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | 0.012165 |
| 4 1 1 1 | 5 9 2 2 | 21 65 | 23993 | 0.012169 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | -0.016105 |
| 3 1 2 1 | 13 4 1 2 | 45 60 | 23547 | 0.011043 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.018464 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | -0.020347 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.039603 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.012040 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | 0.035102 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | 0.010667 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.037889 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.010424 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | 0.011064 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.011771 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.013129 |
| 3 1 2 1 | 26 5 1 2 | 58 61 | 23654 | 0.013342 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.022463 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | 0.022521 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | -0.011165 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.012148 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.020708 |
| 3 1 2 1 | 12 9 1 2 | 44 65 | 24016 | -0.009318 |
| 3 1 2 1 | 14 9 1 2 | 46 65 | 24018 | -0.012723 |
| 3 1 2 1 | 18 9 1 2 | 50 65 | 24022 | 0.010277 |
| 3 1 2 1 | 20 9 1 2 | 52 65 | 24024 | 0.009432 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | 23581 | -0.009667 |
| 2 1 3 1 | 19 4 1 2 | 82 60 | 23584 | 0.015928 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | 0.011989 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | 0.022435 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | 0.026054 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | 23594 | -0.016718 |
| 2 1 3 1 | 30 4 1 2 | 93 60 | 23595 | 0.009268 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | -0.021653 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.016037 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | -0.017311 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.032557 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.009934 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | 0.027869 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.029276 |
| 2 1 3 1 | 25 5 1 2 | 88 61 | 23684 | -0.009869 |
| 2 1 3 1 | 26 5 1 2 | 89 61 | 23685 | 0.010620 |
| 2 1 3 1 | 5 6 1 2 | 68 62 | 23758 | 0.010519 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | 23762 | 0.015206 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | 0.016264 |
| 2 1 3 1 | 15 6 1 2 | 78 62 | 23768 | -0.012191 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.013391 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | -0.014697 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.018206 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | 0.017040 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | 28975 | -0.009667 |
| 4 2 1 2 | 8 6 2 1 | 24 118 | 28978 | 0.015928 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | 0.011989 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | 0.022435 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | 0.026054 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.018464 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | -0.020347 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.039603 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.012040 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | 0.035102 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | 0.010667 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.037889 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.010424 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | 0.011064 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | -0.011771 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.013129 |
| 4 2 1 2 | 15 7 2 1 | 31 119 | 29079 | 0.013342 |
| 4 2 1 2 | 10 8 1 1 | 10 120 | 29152 | 0.010519 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | 29156 | 0.015206 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | 0.016264 |
| 4 2 1 2 | 4 8 2 1 | 20 120 | 29162 | -0.012191 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | -0.013391 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | -0.014697 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.013689 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.024944 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.022463 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | 0.022521 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | 28988 | -0.016718 |
| 3 2 2 2 | 3 6 1 1 | 35 118 | 28989 | 0.009268 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.021653 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | -0.022405 |
| 3 2 2 2 | 16 6 1 1 | 48 118 | 29002 | -0.012160 |
| 3 2 2 2 | 18 6 1 1 | 50 118 | 29004 | 0.009277 |
| 3 2 2 2 | 25 7 1 1 | 57 119 | 29105 | -0.010033 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.011165 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | 29379 | -0.009318 |
| 3 2 2 2 | 19 10 1 1 | 51 122 | 29381 | -0.012723 |
| 3 2 2 2 | 23 10 1 1 | 55 122 | 29385 | 0.010277 |
| 3 2 2 2 | 25 10 1 1 | 57 122 | 29387 | 0.009432 |
| 2 2 3 2 | 2 5 1 1 | 65 117 | 28925 | 0.011584 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | -0.016105 |
| 2 2 3 2 | 18 5 1 1 | 81 117 | 28941 | 0.011043 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.016037 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | -0.017311 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.032557 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.009934 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | 0.027869 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.029276 |
| 2 2 3 2 | 30 6 1 1 | 93 118 | 29047 | -0.009869 |
| 2 2 3 2 | 31 6 1 1 | 94 118 | 29048 | 0.010620 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.012148 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.020708 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.018206 |
| 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | 0.017040 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.012399 |
| 2 2 3 2 | 17 10 1 1 | 80 122 | 29410 | -0.009205 |
| 2 2 3 2 | 19 10 1 1 | 82 122 | 29412 | -0.014512 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | 0.012165 |
| 2 2 3 2 | 25 10 1 1 | 88 122 | 29418 | 0.012169 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9430
Printed all single excitations greater than 0.194789
Printed all double excitations greater than 0.009072
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4249 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0586 %
Double Excitation Contribution : 4.9414 %
||T1||/||T2|| : 4.3860
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 | 64 | | 0.554573 |
| 2 3 | 2 1 | 65 | | 0.346179 |
| 3 2 | 1 1 | 33 | | -0.554573 |
| 3 2 | 2 1 | 34 | | -0.346179 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 13 1 1 1 | 91 1 | 91 | 0.011472 |
| 1 2 3 1 | 49 1 1 1 | 127 1 | 127 | -0.011472 |
| 3 1 1 2 | 1 9 1 1 | 1 71 | 9381 | 0.011472 |
| 3 1 1 2 | 1 45 1 1 | 1 107 | 14205 | 0.011472 |
| 4 1 1 1 | 13 4 2 2 | 29 60 | 23531 | -0.011603 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.022507 |
| 4 1 1 1 | 12 5 1 2 | 12 61 | 23608 | 0.012211 |
| 4 1 1 1 | 14 5 1 2 | 14 61 | 23610 | -0.009317 |
| 4 1 1 1 | 5 6 2 2 | 21 62 | 23711 | 0.009989 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.009252 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | 0.011773 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.023741 |
| 4 1 1 1 | 15 9 1 2 | 15 65 | 23987 | 0.011965 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | -0.011296 |
| 4 1 1 1 | 5 9 2 2 | 21 65 | 23993 | -0.011729 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | 0.016154 |
| 3 1 2 1 | 13 4 1 2 | 45 60 | 23547 | -0.011084 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | 0.015869 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.018759 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.038784 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | -0.011611 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.034918 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | -0.010669 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | -0.037909 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | 0.010374 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | -0.011051 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | 0.011750 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | 0.013144 |
| 3 1 2 1 | 26 5 1 2 | 58 61 | 23654 | -0.013336 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.022056 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | -0.022307 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.010868 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | 0.011773 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.020352 |
| 3 1 2 1 | 14 9 1 2 | 46 65 | 24018 | 0.011965 |
| 3 1 2 1 | 18 9 1 2 | 50 65 | 24022 | -0.009992 |
| 3 1 2 1 | 20 9 1 2 | 52 65 | 24024 | -0.009454 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | 23581 | 0.009691 |
| 2 1 3 1 | 19 4 1 2 | 82 60 | 23584 | -0.015990 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | -0.012037 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | -0.022527 |
| 2 1 3 1 | 24 4 1 2 | 87 60 | 23589 | -0.009067 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | -0.026172 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | 23594 | 0.016792 |
| 2 1 3 1 | 30 4 1 2 | 93 60 | 23595 | -0.009314 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.021758 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | 0.015869 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.017144 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.032437 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | -0.009886 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.027924 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | -0.029426 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | 0.009038 |
| 2 1 3 1 | 25 5 1 2 | 88 61 | 23684 | 0.009929 |
| 2 1 3 1 | 26 5 1 2 | 89 61 | 23685 | -0.010692 |
| 2 1 3 1 | 5 6 1 2 | 68 62 | 23758 | -0.010491 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | 23762 | -0.015180 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | -0.016238 |
| 2 1 3 1 | 15 6 1 2 | 78 62 | 23768 | 0.012183 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | 0.013377 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | 0.014680 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.018079 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | -0.017030 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | 28975 | -0.009691 |
| 4 2 1 2 | 8 6 2 1 | 24 118 | 28978 | 0.015990 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | 0.012037 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | 0.022527 |
| 4 2 1 2 | 13 6 2 1 | 29 118 | 28983 | 0.009067 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | 0.026172 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.015869 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | -0.018759 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.038784 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.011611 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | 0.034918 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | 0.010669 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.037909 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.010374 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | 0.011051 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | -0.011750 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.013144 |
| 4 2 1 2 | 15 7 2 1 | 31 119 | 29079 | 0.013336 |
| 4 2 1 2 | 10 8 1 1 | 10 120 | 29152 | 0.010491 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | 29156 | 0.015180 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | 0.016238 |
| 4 2 1 2 | 4 8 2 1 | 20 120 | 29162 | -0.012183 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | -0.013377 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | -0.014680 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.011773 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.023741 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.022056 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | 0.022307 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | 28988 | -0.016792 |
| 3 2 2 2 | 3 6 1 1 | 35 118 | 28989 | 0.009314 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.021758 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | -0.022507 |
| 3 2 2 2 | 16 6 1 1 | 48 118 | 29002 | -0.012211 |
| 3 2 2 2 | 18 6 1 1 | 50 118 | 29004 | 0.009317 |
| 3 2 2 2 | 25 7 1 1 | 57 119 | 29105 | -0.009989 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.010868 |
| 3 2 2 2 | 19 10 1 1 | 51 122 | 29381 | -0.011965 |
| 3 2 2 2 | 23 10 1 1 | 55 122 | 29385 | 0.009992 |
| 3 2 2 2 | 25 10 1 1 | 57 122 | 29387 | 0.009454 |
| 2 2 3 2 | 2 5 1 1 | 65 117 | 28925 | 0.011603 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | -0.016154 |
| 2 2 3 2 | 18 5 1 1 | 81 117 | 28941 | 0.011084 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.015869 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | -0.017144 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.032438 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.009886 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | 0.027924 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.029426 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | -0.009038 |
| 2 2 3 2 | 30 6 1 1 | 93 118 | 29047 | -0.009929 |
| 2 2 3 2 | 31 6 1 1 | 94 118 | 29048 | 0.010692 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.011773 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.020352 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.018079 |
| 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | 0.017030 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.009252 |
| 2 2 3 2 | 19 10 1 1 | 82 122 | 29412 | -0.011965 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | 0.011296 |
| 2 2 3 2 | 25 10 1 1 | 88 122 | 29418 | 0.011729 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9444
Printed all single excitations greater than 0.194996
Printed all double excitations greater than 0.008892
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4386 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0451 %
Double Excitation Contribution : 4.9549 %
||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 3 | 1 1 | 64 | | -0.390566 |
| 2 3 | 2 1 | 65 | | 0.535851 |
| 3 2 | 1 1 | 33 | | -0.390718 |
| 3 2 | 2 1 | 34 | | 0.536061 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 13 2 1 1 | 91 2 | 225 | -0.011046 |
| 1 2 3 1 | 49 2 1 1 | 127 2 | 261 | 0.011036 |
| 3 1 1 2 | 2 9 1 1 | 2 71 | 9382 | 0.011032 |
| 3 1 1 2 | 2 45 1 1 | 2 107 | 14206 | 0.011042 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.015318 |
| 4 1 1 1 | 15 6 1 2 | 15 62 | 23705 | 0.011224 |
| 4 1 1 1 | 5 6 2 2 | 21 62 | 23711 | -0.015663 |
| 4 1 1 1 | 15 6 2 2 | 31 62 | 23721 | 0.010800 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | -0.015330 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.020419 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.037872 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.012094 |
| 4 1 1 1 | 1 11 1 2 | 1 67 | 24161 | 0.011677 |
| 4 1 1 1 | 5 11 1 2 | 5 67 | 24165 | -0.011118 |
| 4 1 1 1 | 7 11 1 2 | 7 67 | 24167 | -0.010347 |
| 4 1 1 1 | 16 11 2 2 | 32 67 | 24192 | 0.009584 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | 0.011521 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | 0.012950 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.011877 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.027697 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.024255 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | -0.028305 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | 0.010114 |
| 3 1 2 1 | 26 5 1 2 | 58 61 | 23654 | -0.009452 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.034064 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | 0.010171 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | 0.036634 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | -0.010273 |
| 3 1 2 1 | 7 7 1 2 | 39 63 | 23823 | 0.010832 |
| 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | -0.011527 |
| 3 1 2 1 | 11 7 1 2 | 43 63 | 23827 | -0.012747 |
| 3 1 2 1 | 12 7 1 2 | 44 63 | 23828 | 0.013047 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | -0.012274 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.017651 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.030831 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.010181 |
| 3 1 2 1 | 4 11 1 2 | 36 67 | 24196 | -0.009202 |
| 2 1 3 1 | 19 4 1 2 | 82 60 | 23584 | -0.010633 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | -0.014615 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | -0.018612 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | 23594 | 0.010040 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.015705 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | 0.011104 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.008905 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.022372 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.018701 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | -0.022254 |
| 2 1 3 1 | 2 6 1 2 | 65 62 | 23755 | -0.009381 |
| 2 1 3 1 | 5 6 1 2 | 68 62 | 23758 | 0.015500 |
| 2 1 3 1 | 7 6 1 2 | 70 62 | 23760 | 0.011664 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | 23762 | 0.021963 |
| 2 1 3 1 | 10 6 1 2 | 73 62 | 23763 | 0.008974 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | 0.025385 |
| 2 1 3 1 | 15 6 1 2 | 78 62 | 23768 | -0.016656 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.021249 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | -0.022084 |
| 2 1 3 1 | 29 6 1 2 | 92 62 | 23782 | -0.011968 |
| 2 1 3 1 | 31 6 1 2 | 94 62 | 23784 | 0.009044 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.027014 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | 0.028195 |
| 2 1 3 1 | 11 7 1 2 | 74 63 | 23858 | -0.009583 |
| 2 1 3 1 | 12 7 1 2 | 75 63 | 23859 | 0.010407 |
| 4 2 1 2 | 8 6 2 1 | 24 118 | 28978 | -0.010629 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | -0.014610 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | -0.018605 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | 0.012946 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.011872 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.027686 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.024246 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | -0.028294 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | 0.010110 |
| 4 2 1 2 | 15 7 2 1 | 31 119 | 29079 | -0.009448 |
| 4 2 1 2 | 7 8 1 1 | 7 120 | 29149 | -0.009377 |
| 4 2 1 2 | 10 8 1 1 | 10 120 | 29152 | 0.015494 |
| 4 2 1 2 | 12 8 1 1 | 12 120 | 29154 | 0.011660 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | 29156 | 0.021954 |
| 4 2 1 2 | 15 8 1 1 | 15 120 | 29157 | 0.008971 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | 0.025375 |
| 4 2 1 2 | 4 8 2 1 | 20 120 | 29162 | -0.016650 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | -0.021241 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | -0.022075 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.020412 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.037857 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.012089 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.034051 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | 0.010167 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | 0.036620 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.010269 |
| 4 2 1 2 | 12 9 1 1 | 12 121 | 29248 | 0.010827 |
| 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | -0.011523 |
| 4 2 1 2 | 16 9 1 1 | 16 121 | 29252 | -0.012742 |
| 4 2 1 2 | 1 9 2 1 | 17 121 | 29253 | 0.013042 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | 28988 | 0.010036 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | 0.015699 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.015312 |
| 3 2 2 2 | 19 7 1 1 | 51 119 | 29099 | 0.011219 |
| 3 2 2 2 | 25 7 1 1 | 57 119 | 29105 | -0.015657 |
| 3 2 2 2 | 2 8 1 1 | 34 120 | 29176 | -0.011963 |
| 3 2 2 2 | 4 8 1 1 | 36 120 | 29178 | 0.009041 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.012269 |
| 3 2 2 2 | 5 12 1 1 | 37 124 | 29555 | 0.009580 |
| 3 2 2 2 | 9 12 1 1 | 41 124 | 29559 | -0.009199 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | 0.011516 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | 0.011100 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.022363 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.018693 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | -0.022246 |
| 2 2 3 2 | 4 7 1 1 | 67 119 | 29115 | 0.010796 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.017644 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.030819 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.010177 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.027004 |
| 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | 0.028184 |
| 2 2 3 2 | 16 8 1 1 | 79 120 | 29221 | -0.009580 |
| 2 2 3 2 | 17 8 1 1 | 80 120 | 29222 | 0.010403 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.015323 |
| 2 2 3 2 | 5 12 1 1 | 68 124 | 29586 | 0.011672 |
| 2 2 3 2 | 9 12 1 1 | 72 124 | 29590 | -0.011114 |
| 2 2 3 2 | 11 12 1 1 | 74 124 | 29592 | -0.010343 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9577
Printed all single excitations greater than 0.194982
Printed all double excitations greater than 0.008904
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 68718
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 0.2693305105 7.3288560005
2 0.2725707734 7.4170280402
3 0.3464599878 9.4276558424
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.009080865616411
@@ 4 2 -107.005840602682852
@@ 4 3 -106.931951388273916
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3289 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3703 %
Double Excitation Contribution (+/-): 0.4002 % / 1.2294 %
||T1||/||T2|| : 7.7693
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 | 64 | | 0.553880 |
| 2 3 | 2 1 | 65 | | 0.355599 |
| 2 3 | 3 1 | 66 | | 0.207208 |
| 3 2 | 1 1 | 33 | | 0.553877 |
| 3 2 | 2 1 | 34 | | 0.355598 |
| 3 2 | 3 1 | 35 | | 0.207208 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 13 1 1 1 | 91 1 | (-) 91 | 0.005669 |
| 1 2 3 1 | 49 1 1 1 | 127 1 | (-) 127 | -0.005721 |
| 3 1 1 2 | 1 9 1 1 | 1 71 | (-) 9381 | 0.005721 |
| 3 1 1 2 | 1 45 1 1 | 1 107 | (-) 14205 | 0.005669 |
| 4 1 1 1 | 13 4 2 2 | 29 60 | (-) 23531 | -0.005805 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.009262 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.011284 |
| 4 1 1 1 | 12 5 1 2 | 12 61 | (+) 23608 | -0.005130 |
| 4 1 1 1 | 12 5 1 2 | 12 61 | (-) 23608 | 0.006121 |
| 4 1 1 1 | 5 6 2 2 | 21 62 | (-) 23711 | 0.005149 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.005884 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.012060 |
| 4 1 1 1 | 15 9 1 2 | 15 65 | (-) 23987 | 0.006389 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | -0.006219 |
| 4 1 1 1 | 5 9 2 2 | 21 65 | (-) 23993 | -0.006655 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | (+) 23537 | -0.005738 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | 0.008081 |
| 3 1 2 1 | 13 4 1 2 | 45 60 | (-) 23547 | -0.005543 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.007829 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | 0.009264 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.019254 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.005765 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.017437 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | -0.005312 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.018965 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.005189 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | -0.005538 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | 0.005891 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | 0.006579 |
| 3 1 2 1 | 26 5 1 2 | 58 61 | (-) 23654 | -0.006706 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.011303 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | -0.011508 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | -0.006137 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.009755 |
| 3 1 2 1 | 20 9 1 2 | 52 65 | (-) 24024 | -0.005113 |
| 2 1 3 1 | 19 4 1 2 | 82 60 | (+) 23584 | 0.006769 |
| 2 1 3 1 | 19 4 1 2 | 82 60 | (-) 23584 | -0.008060 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | 0.005121 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | -0.006056 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | 0.009568 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | -0.011330 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | 0.010984 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | -0.013127 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | (+) 23594 | -0.007041 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | (-) 23594 | 0.008438 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | -0.008877 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | 0.010897 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.006283 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | 0.007543 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.011461 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.015609 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.011103 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.013779 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.011933 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.014635 |
| 2 1 3 1 | 26 5 1 2 | 89 61 | (-) 23685 | -0.005327 |
| 2 1 3 1 | 5 6 1 2 | 68 62 | (-) 23758 | -0.005502 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | (+) 23762 | 0.006492 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | (-) 23762 | -0.007901 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | 0.006894 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.008418 |
| 2 1 3 1 | 15 6 1 2 | 78 62 | (+) 23768 | -0.005351 |
| 2 1 3 1 | 15 6 1 2 | 78 62 | (-) 23768 | 0.006309 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | -0.005568 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.006914 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | -0.006262 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | 0.007590 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.007098 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.009092 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | (+) 23850 | 0.006904 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | -0.008690 |
| 4 2 1 2 | 8 6 2 1 | 24 118 | (+) 28978 | 0.006769 |
| 4 2 1 2 | 8 6 2 1 | 24 118 | (-) 28978 | -0.008060 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | 0.005121 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | -0.006056 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | 0.009568 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | -0.011330 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | 0.010984 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | -0.013127 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.007829 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | 0.009264 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.019254 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.005765 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.017437 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | -0.005312 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.018965 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.005189 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | -0.005538 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | 0.005892 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | 0.006579 |
| 4 2 1 2 | 15 7 2 1 | 31 119 | (-) 29079 | -0.006706 |
| 4 2 1 2 | 10 8 1 1 | 10 120 | (-) 29152 | -0.005502 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | (+) 29156 | 0.006492 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | (-) 29156 | -0.007901 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | 0.006894 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | -0.008418 |
| 4 2 1 2 | 4 8 2 1 | 20 120 | (+) 29162 | -0.005351 |
| 4 2 1 2 | 4 8 2 1 | 20 120 | (-) 29162 | 0.006309 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | -0.005568 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.006914 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | -0.006262 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | 0.007590 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.005884 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.012060 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.011303 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | -0.011508 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | (+) 28988 | -0.007041 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | (-) 28988 | 0.008438 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.008877 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.010897 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.009262 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.011284 |
| 3 2 2 2 | 16 6 1 1 | 48 118 | (+) 29002 | -0.005130 |
| 3 2 2 2 | 16 6 1 1 | 48 118 | (-) 29002 | 0.006121 |
| 3 2 2 2 | 25 7 1 1 | 57 119 | (-) 29105 | 0.005149 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.011461 |
| 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.006137 |
| 3 2 2 2 | 25 10 1 1 | 57 122 | (-) 29387 | -0.005113 |
| 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | -0.011933 |
| 3 2 2 2 | 28 21 1 1 | 60 133 | (+) 30424 | -0.006904 |
| 2 2 3 2 | 2 5 1 1 | 65 117 | (-) 28925 | -0.005805 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | (+) 28931 | -0.005738 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | 0.008081 |
| 2 2 3 2 | 18 5 1 1 | 81 117 | (-) 28941 | -0.005544 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.006283 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | 0.007543 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.015609 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.013779 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.014636 |
| 2 2 3 2 | 31 6 1 1 | 94 118 | (-) 29048 | -0.005327 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.009755 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.009092 |
| 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | -0.008690 |
| 2 2 3 2 | 19 10 1 1 | 82 122 | (-) 29412 | 0.006389 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | -0.006219 |
| 2 2 3 2 | 25 10 1 1 | 88 122 | (-) 29418 | -0.006655 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.011103 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.007098 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.198364
Printed all double excitations greater than 0.005106
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4170 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3085 %
Double Excitation Contribution (+/-): 0.4101 % / 1.2813 %
||T1||/||T2|| : 7.6237
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 | 64 | | 0.563411 |
| 2 3 | 2 1 | 65 | | 0.351900 |
| 3 2 | 1 1 | 33 | | -0.563415 |
| 3 2 | 2 1 | 34 | | -0.351902 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 13 1 1 1 | 91 1 | (-) 91 | -0.005790 |
| 1 2 3 1 | 49 1 1 1 | 127 1 | (-) 127 | 0.005790 |
| 3 1 1 2 | 1 9 1 1 | 1 71 | (-) 9381 | 0.005790 |
| 3 1 1 2 | 1 45 1 1 | 1 107 | (-) 14205 | 0.005790 |
| 4 1 1 1 | 13 4 2 2 | 29 60 | (-) 23531 | 0.005914 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.009381 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.011439 |
| 4 1 1 1 | 12 5 1 2 | 12 61 | (-) 23608 | -0.006206 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | -0.006163 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | -0.006783 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.012511 |
| 4 1 1 1 | 15 9 1 2 | 15 65 | (-) 23987 | -0.007096 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | 0.006109 |
| 4 1 1 1 | 5 9 2 2 | 21 65 | (-) 23993 | 0.006259 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | (+) 23537 | 0.005837 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | -0.008215 |
| 3 1 2 1 | 13 4 1 2 | 45 60 | (-) 23547 | 0.005631 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | -0.009319 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.010272 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.020094 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | 0.006101 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.017881 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | 0.005423 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | 0.019344 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | -0.005313 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | 0.005651 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | -0.006011 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | -0.006706 |
| 3 1 2 1 | 26 5 1 2 | 58 61 | (-) 23654 | 0.006830 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.011347 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | 0.011433 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.006312 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.009794 |
| 2 1 3 1 | 19 4 1 2 | 82 60 | (+) 23584 | -0.006868 |
| 2 1 3 1 | 19 4 1 2 | 82 60 | (-) 23584 | 0.008176 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | 0.006142 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | -0.009699 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | 0.011483 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.011137 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.013315 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | (+) 23594 | 0.007118 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | (-) 23594 | -0.008543 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.009002 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.011058 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | -0.006503 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.007793 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.011986 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.016000 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.011563 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.014012 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | -0.012306 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | 0.014842 |
| 2 1 3 1 | 26 5 1 2 | 89 61 | (-) 23685 | 0.005379 |
| 2 1 3 1 | 5 6 1 2 | 68 62 | (-) 23758 | 0.005432 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | (+) 23762 | -0.006403 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | (-) 23762 | 0.007789 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | -0.006785 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | 0.008290 |
| 2 1 3 1 | 15 6 1 2 | 78 62 | (+) 23768 | 0.005264 |
| 2 1 3 1 | 15 6 1 2 | 78 62 | (-) 23768 | -0.006216 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | 0.005479 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | -0.006812 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | 0.006158 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | -0.007472 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.007313 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.009018 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | (+) 23850 | -0.006947 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | 0.008535 |
| 4 2 1 2 | 8 6 2 1 | 24 118 | (+) 28978 | 0.006868 |
| 4 2 1 2 | 8 6 2 1 | 24 118 | (-) 28978 | -0.008176 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | -0.006142 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | 0.009699 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | -0.011483 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | 0.011136 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | -0.013315 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.009319 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | 0.010272 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.020093 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.006101 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.017881 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | -0.005423 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.019344 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.005313 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | -0.005651 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | 0.006011 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | 0.006705 |
| 4 2 1 2 | 15 7 2 1 | 31 119 | (-) 29079 | -0.006830 |
| 4 2 1 2 | 10 8 1 1 | 10 120 | (-) 29152 | -0.005432 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | (+) 29156 | 0.006403 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | (-) 29156 | -0.007789 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | 0.006785 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | -0.008290 |
| 4 2 1 2 | 4 8 2 1 | 20 120 | (+) 29162 | -0.005264 |
| 4 2 1 2 | 4 8 2 1 | 20 120 | (-) 29162 | 0.006216 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | -0.005479 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.006812 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | -0.006158 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | 0.007472 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.006783 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.012510 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.011347 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | -0.011433 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | (+) 28988 | -0.007118 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | (-) 28988 | 0.008543 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.009002 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.011058 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.009381 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.011439 |
| 3 2 2 2 | 16 6 1 1 | 48 118 | (-) 29002 | 0.006206 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.011986 |
| 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.006312 |
| 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | -0.012305 |
| 3 2 2 2 | 28 21 1 1 | 60 133 | (+) 30424 | -0.006947 |
| 2 2 3 2 | 2 5 1 1 | 65 117 | (-) 28925 | -0.005914 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | (+) 28931 | -0.005837 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | 0.008215 |
| 2 2 3 2 | 18 5 1 1 | 81 117 | (-) 28941 | -0.005631 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.006503 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | 0.007792 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.016000 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.014011 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.014842 |
| 2 2 3 2 | 31 6 1 1 | 94 118 | (-) 29048 | -0.005379 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.009794 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.009018 |
| 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | -0.008535 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.006163 |
| 2 2 3 2 | 19 10 1 1 | 82 122 | (-) 29412 | 0.007096 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | -0.006109 |
| 2 2 3 2 | 25 10 1 1 | 88 122 | (-) 29418 | -0.006259 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.011562 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.007313 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9456
Printed all single excitations greater than 0.198301
Printed all double excitations greater than 0.005202
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4277 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2872 %
Double Excitation Contribution (+/-): 0.4505 % / 1.2623 %
||T1||/||T2|| : 7.5753
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 | 64 | | -0.407031 |
| 2 3 | 2 1 | 65 | | 0.535804 |
| 3 2 | 1 1 | 33 | | -0.407503 |
| 3 2 | 2 1 | 34 | | 0.536467 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 13 2 1 1 | 91 2 | (-) 225 | 0.005505 |
| 1 2 3 1 | 49 2 1 1 | 127 2 | (-) 261 | -0.005533 |
| 3 1 1 2 | 2 9 1 1 | 2 71 | (-) 9382 | 0.005526 |
| 3 1 1 2 | 2 45 1 1 | 2 107 | (-) 14206 | 0.005498 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.006506 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.007976 |
| 4 1 1 1 | 15 6 1 2 | 15 62 | (-) 23705 | -0.005625 |
| 4 1 1 1 | 5 6 2 2 | 21 62 | (+) 23711 | -0.005543 |
| 4 1 1 1 | 5 6 2 2 | 21 62 | (-) 23711 | 0.007842 |
| 4 1 1 1 | 15 6 2 2 | 31 62 | (-) 23721 | -0.005408 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | 0.008809 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.008593 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.018742 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.005475 |
| 4 1 1 1 | 1 11 1 2 | 1 67 | (-) 24161 | -0.005740 |
| 4 1 1 1 | 5 11 1 2 | 5 67 | (-) 24165 | 0.005493 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | -0.006006 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | -0.005759 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.007602 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.014604 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.012781 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | 0.014738 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | -0.005269 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.016883 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | -0.018325 |
| 3 1 2 1 | 7 7 1 2 | 39 63 | (-) 23823 | -0.005397 |
| 3 1 2 1 | 9 7 1 2 | 41 63 | (-) 23825 | 0.005738 |
| 3 1 2 1 | 11 7 1 2 | 43 63 | (-) 23827 | 0.006367 |
| 3 1 2 1 | 12 7 1 2 | 44 63 | (-) 23828 | -0.006531 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | 0.007623 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.006819 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | -0.012167 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.015206 |
| 2 1 3 1 | 19 4 1 2 | 82 60 | (-) 23584 | 0.005530 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | -0.006620 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | 0.007601 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.008250 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.009677 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | (-) 23594 | -0.005238 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.006731 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.008170 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.010804 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.006388 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.010909 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.011857 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.008529 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.009910 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | -0.009741 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | 0.011577 |
| 2 1 3 1 | 5 6 1 2 | 68 62 | (+) 23758 | 0.006550 |
| 2 1 3 1 | 5 6 1 2 | 68 62 | (-) 23758 | -0.007803 |
| 2 1 3 1 | 7 6 1 2 | 70 62 | (-) 23760 | -0.005890 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | (+) 23762 | 0.009169 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | (-) 23762 | -0.011056 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | 0.010597 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.012746 |
| 2 1 3 1 | 15 6 1 2 | 78 62 | (+) 23768 | -0.006939 |
| 2 1 3 1 | 15 6 1 2 | 78 62 | (-) 23768 | 0.008368 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | -0.008645 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.010660 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | -0.009074 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | 0.011080 |
| 2 1 3 1 | 29 6 1 2 | 92 62 | (-) 23782 | 0.006004 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.010735 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.013347 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | (+) 23850 | 0.011525 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | -0.014123 |
| 4 2 1 2 | 8 6 2 1 | 24 118 | (-) 28978 | 0.005524 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | -0.006612 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | 0.007592 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | -0.008240 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | 0.009666 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | -0.005752 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.007594 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.014588 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.012766 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | 0.014721 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | -0.005263 |
| 4 2 1 2 | 10 8 1 1 | 10 120 | (+) 29152 | 0.006541 |
| 4 2 1 2 | 10 8 1 1 | 10 120 | (-) 29152 | -0.007793 |
| 4 2 1 2 | 12 8 1 1 | 12 120 | (-) 29154 | -0.005883 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | (+) 29156 | 0.009157 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | (-) 29156 | -0.011042 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | 0.010583 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | -0.012730 |
| 4 2 1 2 | 4 8 2 1 | 20 120 | (+) 29162 | -0.006930 |
| 4 2 1 2 | 4 8 2 1 | 20 120 | (-) 29162 | 0.008358 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | -0.008634 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.010647 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | -0.009062 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | 0.011066 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.008580 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.018718 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.005467 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.016862 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | -0.018302 |
| 4 2 1 2 | 12 9 1 1 | 12 121 | (-) 29248 | -0.005391 |
| 4 2 1 2 | 14 9 1 1 | 14 121 | (-) 29250 | 0.005732 |
| 4 2 1 2 | 16 9 1 1 | 16 121 | (-) 29252 | 0.006360 |
| 4 2 1 2 | 1 9 2 1 | 17 121 | (-) 29253 | -0.006524 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | 0.006723 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | -0.008160 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.006498 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.007967 |
| 3 2 2 2 | 19 7 1 1 | 51 119 | (-) 29099 | -0.005618 |
| 3 2 2 2 | 25 7 1 1 | 57 119 | (+) 29105 | -0.005536 |
| 3 2 2 2 | 25 7 1 1 | 57 119 | (-) 29105 | 0.007832 |
| 3 2 2 2 | 2 8 1 1 | 34 120 | (-) 29176 | 0.005997 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.010790 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | 0.007614 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.010896 |
| 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.012151 |
| 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | 0.009729 |
| 3 2 2 2 | 28 21 1 1 | 60 133 | (+) 30424 | -0.011510 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | -0.005999 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.006381 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.011843 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.009899 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | 0.011563 |
| 2 2 3 2 | 4 7 1 1 | 67 119 | (-) 29115 | -0.005402 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.006810 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.015187 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.013330 |
| 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | -0.014105 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.008800 |
| 2 2 3 2 | 5 12 1 1 | 68 124 | (-) 29586 | -0.005734 |
| 2 2 3 2 | 9 12 1 1 | 72 124 | (-) 29590 | 0.005488 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.008519 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.010720 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9584
Printed all single excitations greater than 0.198280
Printed all double excitations greater than 0.005235
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 174
Number of t2 amplitudes : 37780
Total number of amplitudes in ccsd : 37954
Iter. 1: Coupled cluster RSTAR energy : -107.2784113761111229
Iter. 1: Coupled cluster CC3 energy : -107.2904256942456698
Iter. 2: Coupled cluster CC3 energy : -107.2896417469059287
Iter. 3: Coupled cluster CC3 energy : -107.2897759813306777
Iter. 4: Coupled cluster CC3 energy : -107.2898878325199803
Iter. 5: Coupled cluster CC3 energy : -107.2899087196854850
Iter. 6: Coupled cluster CC3 energy : -107.2898953454047302
Iter. 7: Coupled cluster CC3 energy : -107.2898955487347763
Iter. 8: Coupled cluster CC3 energy : -107.2898973340938085
Iter. 9: Coupled cluster CC3 energy : -107.2898969519578856
Iter. 10: Coupled cluster CC3 energy : -107.2898970861941734
Iter. 11: Coupled cluster CC3 energy : -107.2898971447406780
Iter. 12: Coupled cluster CC3 energy : -107.2898971012473339
Iter. 13: Coupled cluster CC3 energy : -107.2898970972851771
CC3 energy converged to within 0.10D-07 is -107.289897097285
Final 2-norm of the CC vector function: 3.32283657D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9736232209
Total RSTAR energy: -107.2784113761
Total CC3 energy: -107.2898970973
+--------------------------------------------+
! 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: 37954
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= 0.284814
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2254235084 6.1340856968
2 0.2681376584 7.2963968441
3 0.2768061058 7.5322772971
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.064473588893520
@@ 1 2 -107.021759438877993
@@ 1 3 -107.013090991465091
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1341 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5635 %
Double Excitation Contribution : 10.4365 %
||T1||/||T2|| : 2.9295
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 | 57 | | 0.824748 |
| 1 1 | 2 2 | 58 | | 0.389012 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 1 2 2 | 64 57 | 2073 | 0.068439 |
| 1 1 1 1 | 11 1 2 2 | 67 57 | 2268 | 0.072200 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | 6612 | -0.090472 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | 10642 | -0.090472 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9262
Printed all single excitations greater than 0.189276
Printed all double excitations greater than 0.064611
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2964 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3757 %
Double Excitation Contribution : 9.6243 %
||T1||/||T2|| : 3.0644
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 | 113 | | 0.538168 |
| 2 2 | 2 1 | 114 | | 0.341871 |
| 3 3 | 1 1 | 144 | | -0.538168 |
| 3 3 | 2 1 | 145 | | -0.341871 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.072765 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | 0.072765 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9075
Printed all single excitations greater than 0.190132
Printed all double excitations greater than 0.062046
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.5323 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.5669 %
Double Excitation Contribution : 11.4331 %
||T1||/||T2|| : 2.7833
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 | 113 | | 0.562361 |
| 2 2 | 2 1 | 114 | | 0.319274 |
| 3 3 | 1 1 | 144 | | 0.562361 |
| 3 3 | 2 1 | 145 | | 0.319274 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.074473 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | 10698 | -0.067641 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | 10411 | -0.067641 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | -0.074473 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9255
Printed all single excitations greater than 0.188220
Printed all double excitations greater than 0.067626
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= 0.276806
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.225465 6.135203
2 0.268164 7.297104
3 0.276864 7.533847
Converged root to diff. -0.000058 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -107.013033301470415
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1352 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.6103 %
Double Excitation Contribution : 10.3897 %
||T1||/||T2|| : 2.9368
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 | 57 | | 0.824962 |
| 1 1 | 2 2 | 58 | | 0.389105 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 1 2 2 | 64 57 | 2073 | 0.068290 |
| 1 1 1 1 | 11 1 2 2 | 67 57 | 2268 | 0.072082 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | 6612 | -0.090145 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | 10642 | -0.090145 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9263
Printed all single excitations greater than 0.189325
Printed all double excitations greater than 0.064466
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2971 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4093 %
Double Excitation Contribution : 9.5907 %
||T1||/||T2|| : 3.0703
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 | 113 | | 0.538281 |
| 2 2 | 2 1 | 114 | | 0.341932 |
| 3 3 | 1 1 | 144 | | -0.538281 |
| 3 3 | 2 1 | 145 | | -0.341932 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.072586 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | 0.072586 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9077
Printed all single excitations greater than 0.190168
Printed all double excitations greater than 0.061938
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.5338 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.6218 %
Double Excitation Contribution : 11.3782 %
||T1||/||T2|| : 2.7908
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 | 113 | | 0.562544 |
| 2 2 | 2 1 | 114 | | 0.319357 |
| 3 3 | 1 1 | 144 | | 0.562544 |
| 3 3 | 2 1 | 145 | | 0.319357 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.074261 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | -0.074261 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9208
Printed all single excitations greater than 0.188278
Printed all double excitations greater than 0.067463
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= 0.268164
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.225512 6.136489
2 0.268191 7.297845
Converged root to diff. -0.000027 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -107.021706203196914
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1365 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.6597 %
Double Excitation Contribution : 10.3403 %
||T1||/||T2|| : 2.9446
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 | 57 | | 0.825194 |
| 1 1 | 2 2 | 58 | | 0.389202 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 1 2 2 | 64 57 | 2073 | 0.068133 |
| 1 1 1 1 | 11 1 2 2 | 67 57 | 2268 | 0.071962 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | 6612 | -0.089796 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | 10642 | -0.089796 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9265
Printed all single excitations greater than 0.189378
Printed all double excitations greater than 0.064313
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2978 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4452 %
Double Excitation Contribution : 9.5548 %
||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 2 | 1 1 | 113 | | 0.538398 |
| 2 2 | 2 1 | 114 | | 0.341992 |
| 3 3 | 1 1 | 144 | | -0.538398 |
| 3 3 | 2 1 | 145 | | -0.341992 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.072394 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | 0.072394 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9078
Printed all single excitations greater than 0.190205
Printed all double excitations greater than 0.061822
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.225512
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.225736 6.142601
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.225736
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.225736 6.142594
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 -107.064160907061520
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1426 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8905 %
Double Excitation Contribution : 10.1095 %
||T1||/||T2|| : 2.9819
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 | 57 | | 0.826060 |
| 1 1 | 2 2 | 58 | | 0.389686 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 1 2 2 | 64 57 | 2073 | 0.067383 |
| 1 1 1 1 | 11 1 2 2 | 67 57 | 2268 | 0.071386 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | 6612 | -0.088129 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | 10642 | -0.088129 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9270
Printed all single excitations greater than 0.189621
Printed all double excitations greater than 0.063591
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 75734
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= 0.269331
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2225234037 6.0551698339
2 0.2632890872 7.1644605099
3 0.2667347113 7.2582207104
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.067373693580819
@@ 1 2 -107.026608010091010
@@ 1 3 -107.023162386018697
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0552 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1674 %
Double Excitation Contribution (+/-): 1.3566 % / 2.4760 %
||T1||/||T2|| : 5.0092
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 | 57 | | 0.836494 |
| 1 1 | 2 2 | 58 | | 0.407690 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | -0.042529 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | -0.045316 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | -0.042529 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | -0.045316 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9347
Printed all single excitations greater than 0.196130
Printed all double excitations greater than 0.039154
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1645 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6894 %
Double Excitation Contribution (+/-): 1.4085 % / 1.9021 %
||T1||/||T2|| : 5.4043
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 | 113 | | 0.537077 |
| 2 2 | 2 1 | 114 | | 0.355688 |
| 2 2 | 3 1 | 115 | | 0.215891 |
| 3 3 | 1 1 | 144 | | 0.537077 |
| 3 3 | 2 1 | 145 | | 0.355688 |
| 3 3 | 3 1 | 146 | | 0.215891 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 13 1 1 | 113 13 | (-) 6341 | 0.009016 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (+) 6385 | -0.008117 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | 0.013241 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | 0.009627 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | 0.007849 |
| 2 1 2 1 | 1 2 1 2 | 113 58 | (-) 6386 | 0.008774 |
| 2 1 2 1 | 1 4 1 2 | 113 60 | (+) 6388 | 0.014336 |
| 2 1 2 1 | 1 4 1 2 | 113 60 | (-) 6388 | -0.014737 |
| 2 1 2 1 | 2 4 1 2 | 114 60 | (+) 6501 | 0.009227 |
| 2 1 2 1 | 2 4 1 2 | 114 60 | (-) 6501 | -0.009721 |
| 2 1 2 1 | 1 6 1 2 | 113 62 | (+) 6390 | 0.010329 |
| 2 1 2 1 | 1 6 1 2 | 113 62 | (-) 6390 | -0.011194 |
| 2 1 2 1 | 2 6 1 2 | 114 62 | (-) 6503 | -0.007311 |
| 2 1 2 1 | 1 8 1 2 | 113 64 | (+) 6392 | 0.017175 |
| 2 1 2 1 | 1 8 1 2 | 113 64 | (-) 6392 | -0.018023 |
| 2 1 2 1 | 2 8 1 2 | 114 64 | (+) 6505 | 0.011765 |
| 2 1 2 1 | 2 8 1 2 | 114 64 | (-) 6505 | -0.012284 |
| 2 1 2 1 | 1 9 1 2 | 113 65 | (-) 6393 | -0.007402 |
| 2 1 2 1 | 1 11 1 2 | 113 67 | (+) 6395 | 0.017418 |
| 2 1 2 1 | 1 11 1 2 | 113 67 | (-) 6395 | -0.019112 |
| 2 1 2 1 | 2 11 1 2 | 114 67 | (+) 6508 | 0.011094 |
| 2 1 2 1 | 2 11 1 2 | 114 67 | (-) 6508 | -0.012187 |
| 2 1 2 1 | 1 14 1 2 | 113 70 | (+) 6398 | -0.010358 |
| 2 1 2 1 | 1 14 1 2 | 113 70 | (-) 6398 | 0.011441 |
| 2 1 2 1 | 2 14 1 2 | 114 70 | (+) 6511 | -0.008030 |
| 2 1 2 1 | 2 14 1 2 | 114 70 | (-) 6511 | 0.008560 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | -0.011742 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | 0.013685 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | (+) 6513 | -0.007508 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | 0.008727 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | -0.011325 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | 0.013156 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | (+) 6515 | -0.007957 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | (-) 6515 | 0.009042 |
| 3 1 3 1 | 1 13 1 1 | 144 13 | (-) 10309 | 0.009016 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (+) 10353 | -0.008117 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | 0.013241 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | 0.009627 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | 0.007849 |
| 3 1 3 1 | 1 2 1 2 | 144 58 | (-) 10354 | 0.008774 |
| 3 1 3 1 | 1 4 1 2 | 144 60 | (+) 10356 | 0.014336 |
| 3 1 3 1 | 1 4 1 2 | 144 60 | (-) 10356 | -0.014737 |
| 3 1 3 1 | 2 4 1 2 | 145 60 | (+) 10500 | 0.009227 |
| 3 1 3 1 | 2 4 1 2 | 145 60 | (-) 10500 | -0.009721 |
| 3 1 3 1 | 1 6 1 2 | 144 62 | (+) 10358 | 0.010329 |
| 3 1 3 1 | 1 6 1 2 | 144 62 | (-) 10358 | -0.011194 |
| 3 1 3 1 | 2 6 1 2 | 145 62 | (-) 10502 | -0.007311 |
| 3 1 3 1 | 1 8 1 2 | 144 64 | (+) 10360 | 0.017175 |
| 3 1 3 1 | 1 8 1 2 | 144 64 | (-) 10360 | -0.018023 |
| 3 1 3 1 | 2 8 1 2 | 145 64 | (+) 10504 | 0.011765 |
| 3 1 3 1 | 2 8 1 2 | 145 64 | (-) 10504 | -0.012284 |
| 3 1 3 1 | 1 9 1 2 | 144 65 | (-) 10361 | -0.007402 |
| 3 1 3 1 | 1 11 1 2 | 144 67 | (+) 10363 | 0.017418 |
| 3 1 3 1 | 1 11 1 2 | 144 67 | (-) 10363 | -0.019112 |
| 3 1 3 1 | 2 11 1 2 | 145 67 | (+) 10507 | 0.011094 |
| 3 1 3 1 | 2 11 1 2 | 145 67 | (-) 10507 | -0.012187 |
| 3 1 3 1 | 1 14 1 2 | 144 70 | (+) 10366 | -0.010358 |
| 3 1 3 1 | 1 14 1 2 | 144 70 | (-) 10366 | 0.011441 |
| 3 1 3 1 | 2 14 1 2 | 145 70 | (+) 10510 | -0.008030 |
| 3 1 3 1 | 2 14 1 2 | 145 70 | (-) 10510 | 0.008560 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | -0.011742 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | 0.013685 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | (+) 10512 | -0.007508 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | 0.008727 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | -0.011325 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | 0.013156 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | (+) 10514 | -0.007957 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | (-) 10514 | 0.009042 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | -0.007316 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.026281 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.022557 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.021978 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | -0.014292 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | 0.014427 |
| 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | 0.013504 |
| 2 2 2 2 | 9 3 1 1 | 121 115 | (-) 7375 | 0.007762 |
| 3 2 3 2 | 1 1 1 1 | 144 113 | (+) 10409 | -0.028882 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | -0.024598 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | -0.030827 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | -0.023667 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | 0.010715 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | 0.018526 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | 0.019022 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | (+) 11589 | 0.015242 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | 0.017593 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | -0.024598 |
| 3 2 3 2 | 2 2 1 1 | 145 114 | (+) 10554 | -0.020163 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | -0.021359 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | -0.012747 |
| 3 2 3 2 | 4 2 1 1 | 147 114 | (+) 10845 | 0.008834 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | 0.012677 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | 0.012140 |
| 3 2 3 2 | 9 2 1 1 | 152 114 | (+) 11590 | 0.009075 |
| 3 2 3 2 | 9 2 1 1 | 152 114 | (-) 11590 | 0.010569 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | -0.030827 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | 0.023667 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | -0.021359 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | 0.012747 |
| 3 2 3 2 | 3 3 1 1 | 146 115 | (+) 10700 | -0.016601 |
| 3 2 3 2 | 7 3 1 1 | 150 115 | (+) 11290 | 0.007398 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | 0.010715 |
| 3 2 3 2 | 2 4 1 1 | 145 116 | (+) 10556 | 0.008834 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | 0.018526 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | -0.019022 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | 0.012677 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | -0.012140 |
| 3 2 3 2 | 3 7 1 1 | 146 119 | (+) 10704 | 0.007398 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | (+) 10417 | 0.015242 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | -0.017593 |
| 3 2 3 2 | 2 9 1 1 | 145 121 | (+) 10561 | 0.009075 |
| 3 2 3 2 | 2 9 1 1 | 145 121 | (-) 10561 | -0.010569 |
| 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | -0.007316 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | -0.026281 |
| 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | 0.022557 |
| 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | 0.021978 |
| 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | -0.014292 |
| 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | 0.014427 |
| 3 3 3 3 | 9 2 1 1 | 152 145 | (-) 11621 | 0.013504 |
| 3 3 3 3 | 9 3 1 1 | 152 146 | (-) 11622 | 0.007762 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.196662
Printed all double excitations greater than 0.007278
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.2582 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5464 %
Double Excitation Contribution (+/-): 0.9346 % / 2.5190 %
||T1||/||T2|| : 5.2872
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 | 113 | | -0.549900 |
| 2 2 | 2 1 | 114 | | -0.354431 |
| 2 2 | 3 1 | 115 | | -0.198131 |
| 3 3 | 1 1 | 144 | | 0.549900 |
| 3 3 | 2 1 | 145 | | 0.354431 |
| 3 3 | 3 1 | 146 | | 0.198131 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 7 1 1 | 113 7 | (-) 6335 | 0.007458 |
| 2 1 2 1 | 1 13 1 1 | 113 13 | (-) 6341 | -0.009412 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (+) 6385 | 0.010666 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | -0.011204 |
| 2 1 2 1 | 1 2 1 2 | 113 58 | (+) 6386 | 0.007929 |
| 2 1 2 1 | 1 2 1 2 | 113 58 | (-) 6386 | -0.008332 |
| 2 1 2 1 | 1 4 1 2 | 113 60 | (+) 6388 | -0.014387 |
| 2 1 2 1 | 1 4 1 2 | 113 60 | (-) 6388 | 0.015413 |
| 2 1 2 1 | 2 4 1 2 | 114 60 | (+) 6501 | -0.008881 |
| 2 1 2 1 | 2 4 1 2 | 114 60 | (-) 6501 | 0.010040 |
| 2 1 2 1 | 1 6 1 2 | 113 62 | (+) 6390 | -0.010652 |
| 2 1 2 1 | 1 6 1 2 | 113 62 | (-) 6390 | 0.011431 |
| 2 1 2 1 | 1 8 1 2 | 113 64 | (+) 6392 | -0.017219 |
| 2 1 2 1 | 1 8 1 2 | 113 64 | (-) 6392 | 0.018815 |
| 2 1 2 1 | 2 8 1 2 | 114 64 | (+) 6505 | -0.011336 |
| 2 1 2 1 | 2 8 1 2 | 114 64 | (-) 6505 | 0.012652 |
| 2 1 2 1 | 1 9 1 2 | 113 65 | (-) 6393 | 0.007649 |
| 2 1 2 1 | 1 11 1 2 | 113 67 | (+) 6395 | -0.017641 |
| 2 1 2 1 | 1 11 1 2 | 113 67 | (-) 6395 | 0.019810 |
| 2 1 2 1 | 2 11 1 2 | 114 67 | (+) 6508 | -0.010829 |
| 2 1 2 1 | 2 11 1 2 | 114 67 | (-) 6508 | 0.012392 |
| 2 1 2 1 | 1 14 1 2 | 113 70 | (+) 6398 | 0.010420 |
| 2 1 2 1 | 1 14 1 2 | 113 70 | (-) 6398 | -0.011884 |
| 2 1 2 1 | 2 14 1 2 | 114 70 | (+) 6511 | 0.007801 |
| 2 1 2 1 | 2 14 1 2 | 114 70 | (-) 6511 | -0.008747 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | 0.011929 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | -0.014124 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | -0.008810 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | 0.011451 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | -0.013590 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | (+) 6515 | 0.007765 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | (-) 6515 | -0.009150 |
| 3 1 3 1 | 1 7 1 1 | 144 7 | (-) 10303 | -0.007458 |
| 3 1 3 1 | 1 13 1 1 | 144 13 | (-) 10309 | 0.009412 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (+) 10353 | -0.010666 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | 0.011204 |
| 3 1 3 1 | 1 2 1 2 | 144 58 | (+) 10354 | -0.007929 |
| 3 1 3 1 | 1 2 1 2 | 144 58 | (-) 10354 | 0.008332 |
| 3 1 3 1 | 1 4 1 2 | 144 60 | (+) 10356 | 0.014387 |
| 3 1 3 1 | 1 4 1 2 | 144 60 | (-) 10356 | -0.015413 |
| 3 1 3 1 | 2 4 1 2 | 145 60 | (+) 10500 | 0.008881 |
| 3 1 3 1 | 2 4 1 2 | 145 60 | (-) 10500 | -0.010040 |
| 3 1 3 1 | 1 6 1 2 | 144 62 | (+) 10358 | 0.010652 |
| 3 1 3 1 | 1 6 1 2 | 144 62 | (-) 10358 | -0.011431 |
| 3 1 3 1 | 1 8 1 2 | 144 64 | (+) 10360 | 0.017219 |
| 3 1 3 1 | 1 8 1 2 | 144 64 | (-) 10360 | -0.018815 |
| 3 1 3 1 | 2 8 1 2 | 145 64 | (+) 10504 | 0.011336 |
| 3 1 3 1 | 2 8 1 2 | 145 64 | (-) 10504 | -0.012652 |
| 3 1 3 1 | 1 9 1 2 | 144 65 | (-) 10361 | -0.007649 |
| 3 1 3 1 | 1 11 1 2 | 144 67 | (+) 10363 | 0.017641 |
| 3 1 3 1 | 1 11 1 2 | 144 67 | (-) 10363 | -0.019810 |
| 3 1 3 1 | 2 11 1 2 | 145 67 | (+) 10507 | 0.010829 |
| 3 1 3 1 | 2 11 1 2 | 145 67 | (-) 10507 | -0.012392 |
| 3 1 3 1 | 1 14 1 2 | 144 70 | (+) 10366 | -0.010420 |
| 3 1 3 1 | 1 14 1 2 | 144 70 | (-) 10366 | 0.011884 |
| 3 1 3 1 | 2 14 1 2 | 145 70 | (+) 10510 | -0.007801 |
| 3 1 3 1 | 2 14 1 2 | 145 70 | (-) 10510 | 0.008747 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | -0.011929 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | 0.014124 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | 0.008810 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | -0.011451 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | 0.013590 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | (+) 10514 | -0.007765 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | (-) 10514 | 0.009150 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.007774 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | 0.027545 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.023390 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | -0.022677 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | 0.014767 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | -0.014672 |
| 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.013618 |
| 3 2 3 2 | 1 1 1 1 | 144 113 | (-) 10409 | 0.030899 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | (-) 10553 | 0.026285 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | 0.023193 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | 0.033602 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | -0.011670 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | -0.017698 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | -0.021281 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | (+) 11589 | -0.015556 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | -0.018299 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | (-) 10410 | 0.026285 |
| 3 2 3 2 | 2 2 1 1 | 145 114 | (-) 10554 | 0.021284 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | 0.012250 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | 0.022795 |
| 3 2 3 2 | 4 2 1 1 | 147 114 | (-) 10845 | -0.009347 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | -0.011173 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | -0.014150 |
| 3 2 3 2 | 9 2 1 1 | 152 114 | (+) 11590 | -0.008960 |
| 3 2 3 2 | 9 2 1 1 | 152 114 | (-) 11590 | -0.010755 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | -0.023193 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | 0.033602 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | -0.012250 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | 0.022795 |
| 3 2 3 2 | 3 3 1 1 | 146 115 | (-) 10700 | 0.017050 |
| 3 2 3 2 | 7 3 1 1 | 150 115 | (-) 11290 | -0.007785 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | -0.011670 |
| 3 2 3 2 | 2 4 1 1 | 145 116 | (-) 10556 | -0.009347 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | 0.017698 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | -0.021281 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | 0.011173 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | -0.014150 |
| 3 2 3 2 | 3 7 1 1 | 146 119 | (-) 10704 | -0.007785 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | (+) 10417 | 0.015556 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | -0.018299 |
| 3 2 3 2 | 2 9 1 1 | 145 121 | (+) 10561 | 0.008960 |
| 3 2 3 2 | 2 9 1 1 | 145 121 | (-) 10561 | -0.010755 |
| 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | -0.007774 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | -0.027545 |
| 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | 0.023390 |
| 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | 0.022677 |
| 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | -0.014767 |
| 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | 0.014672 |
| 3 3 3 3 | 9 2 1 1 | 152 145 | (-) 11621 | 0.013618 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.196516
Printed all double excitations greater than 0.007434
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= 0.266735
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.222538 6.055569
2 0.263296 7.164637
3 0.266750 7.258641
Converged root to diff. -0.000015 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -107.023146946767653
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0556 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1735 %
Double Excitation Contribution (+/-): 1.3541 % / 2.4724 %
||T1||/||T2|| : 5.0134
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 | 57 | | 0.836530 |
| 1 1 | 2 2 | 58 | | 0.407686 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | -0.042481 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | -0.045267 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | -0.042481 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | -0.045267 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9347
Printed all single excitations greater than 0.196136
Printed all double excitations greater than 0.039123
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1646 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6937 %
Double Excitation Contribution (+/-): 1.4062 % / 1.9001 %
||T1||/||T2|| : 5.4079
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 | 113 | | 0.537104 |
| 2 2 | 2 1 | 114 | | 0.355680 |
| 2 2 | 3 1 | 115 | | 0.215892 |
| 3 3 | 1 1 | 144 | | 0.537104 |
| 3 3 | 2 1 | 145 | | 0.355680 |
| 3 3 | 3 1 | 146 | | 0.215892 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 13 1 1 | 113 13 | (-) 6341 | 0.009014 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (+) 6385 | -0.008104 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | 0.013224 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | 0.009616 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | 0.007844 |
| 2 1 2 1 | 1 2 1 2 | 113 58 | (-) 6386 | 0.008765 |
| 2 1 2 1 | 1 4 1 2 | 113 60 | (+) 6388 | 0.014319 |
| 2 1 2 1 | 1 4 1 2 | 113 60 | (-) 6388 | -0.014720 |
| 2 1 2 1 | 2 4 1 2 | 114 60 | (+) 6501 | 0.009218 |
| 2 1 2 1 | 2 4 1 2 | 114 60 | (-) 6501 | -0.009712 |
| 2 1 2 1 | 1 6 1 2 | 113 62 | (+) 6390 | 0.010319 |
| 2 1 2 1 | 1 6 1 2 | 113 62 | (-) 6390 | -0.011184 |
| 2 1 2 1 | 2 6 1 2 | 114 62 | (-) 6503 | -0.007304 |
| 2 1 2 1 | 1 8 1 2 | 113 64 | (+) 6392 | 0.017161 |
| 2 1 2 1 | 1 8 1 2 | 113 64 | (-) 6392 | -0.018009 |
| 2 1 2 1 | 2 8 1 2 | 114 64 | (+) 6505 | 0.011757 |
| 2 1 2 1 | 2 8 1 2 | 114 64 | (-) 6505 | -0.012275 |
| 2 1 2 1 | 1 9 1 2 | 113 65 | (-) 6393 | -0.007397 |
| 2 1 2 1 | 1 11 1 2 | 113 67 | (+) 6395 | 0.017407 |
| 2 1 2 1 | 1 11 1 2 | 113 67 | (-) 6395 | -0.019101 |
| 2 1 2 1 | 2 11 1 2 | 114 67 | (+) 6508 | 0.011087 |
| 2 1 2 1 | 2 11 1 2 | 114 67 | (-) 6508 | -0.012179 |
| 2 1 2 1 | 1 14 1 2 | 113 70 | (+) 6398 | -0.010353 |
| 2 1 2 1 | 1 14 1 2 | 113 70 | (-) 6398 | 0.011435 |
| 2 1 2 1 | 2 14 1 2 | 114 70 | (+) 6511 | -0.008026 |
| 2 1 2 1 | 2 14 1 2 | 114 70 | (-) 6511 | 0.008555 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | -0.011738 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | 0.013680 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | (+) 6513 | -0.007504 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | 0.008723 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | -0.011323 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | 0.013153 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | (+) 6515 | -0.007954 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | (-) 6515 | 0.009039 |
| 3 1 3 1 | 1 13 1 1 | 144 13 | (-) 10309 | 0.009014 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (+) 10353 | -0.008104 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | 0.013224 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | 0.009616 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | 0.007844 |
| 3 1 3 1 | 1 2 1 2 | 144 58 | (-) 10354 | 0.008765 |
| 3 1 3 1 | 1 4 1 2 | 144 60 | (+) 10356 | 0.014319 |
| 3 1 3 1 | 1 4 1 2 | 144 60 | (-) 10356 | -0.014720 |
| 3 1 3 1 | 2 4 1 2 | 145 60 | (+) 10500 | 0.009218 |
| 3 1 3 1 | 2 4 1 2 | 145 60 | (-) 10500 | -0.009712 |
| 3 1 3 1 | 1 6 1 2 | 144 62 | (+) 10358 | 0.010319 |
| 3 1 3 1 | 1 6 1 2 | 144 62 | (-) 10358 | -0.011184 |
| 3 1 3 1 | 2 6 1 2 | 145 62 | (-) 10502 | -0.007304 |
| 3 1 3 1 | 1 8 1 2 | 144 64 | (+) 10360 | 0.017161 |
| 3 1 3 1 | 1 8 1 2 | 144 64 | (-) 10360 | -0.018009 |
| 3 1 3 1 | 2 8 1 2 | 145 64 | (+) 10504 | 0.011757 |
| 3 1 3 1 | 2 8 1 2 | 145 64 | (-) 10504 | -0.012275 |
| 3 1 3 1 | 1 9 1 2 | 144 65 | (-) 10361 | -0.007397 |
| 3 1 3 1 | 1 11 1 2 | 144 67 | (+) 10363 | 0.017407 |
| 3 1 3 1 | 1 11 1 2 | 144 67 | (-) 10363 | -0.019101 |
| 3 1 3 1 | 2 11 1 2 | 145 67 | (+) 10507 | 0.011087 |
| 3 1 3 1 | 2 11 1 2 | 145 67 | (-) 10507 | -0.012179 |
| 3 1 3 1 | 1 14 1 2 | 144 70 | (+) 10366 | -0.010353 |
| 3 1 3 1 | 1 14 1 2 | 144 70 | (-) 10366 | 0.011435 |
| 3 1 3 1 | 2 14 1 2 | 145 70 | (+) 10510 | -0.008026 |
| 3 1 3 1 | 2 14 1 2 | 145 70 | (-) 10510 | 0.008555 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | -0.011738 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | 0.013680 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | (+) 10512 | -0.007504 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | 0.008723 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | -0.011323 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | 0.013153 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | (+) 10514 | -0.007954 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | (-) 10514 | 0.009039 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | -0.007307 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.026257 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.022546 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.021973 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | -0.014277 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | 0.014419 |
| 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | 0.013500 |
| 2 2 2 2 | 9 3 1 1 | 121 115 | (-) 7375 | 0.007762 |
| 3 2 3 2 | 1 1 1 1 | 144 113 | (+) 10409 | -0.028843 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | -0.024566 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | -0.030797 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | -0.023643 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | 0.010703 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | 0.018513 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | 0.019013 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | (+) 11589 | 0.015235 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | 0.017588 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | -0.024566 |
| 3 2 3 2 | 2 2 1 1 | 145 114 | (+) 10554 | -0.020139 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | -0.021339 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | -0.012734 |
| 3 2 3 2 | 4 2 1 1 | 147 114 | (+) 10845 | 0.008824 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | 0.012668 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | 0.012133 |
| 3 2 3 2 | 9 2 1 1 | 152 114 | (+) 11590 | 0.009070 |
| 3 2 3 2 | 9 2 1 1 | 152 114 | (-) 11590 | 0.010566 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | -0.030797 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | 0.023643 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | -0.021339 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | 0.012734 |
| 3 2 3 2 | 3 3 1 1 | 146 115 | (+) 10700 | -0.016591 |
| 3 2 3 2 | 7 3 1 1 | 150 115 | (+) 11290 | 0.007394 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | 0.010703 |
| 3 2 3 2 | 2 4 1 1 | 145 116 | (+) 10556 | 0.008824 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | 0.018513 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | -0.019013 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | 0.012668 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | -0.012133 |
| 3 2 3 2 | 3 7 1 1 | 146 119 | (+) 10704 | 0.007394 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | (+) 10417 | 0.015235 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | -0.017588 |
| 3 2 3 2 | 2 9 1 1 | 145 121 | (+) 10561 | 0.009070 |
| 3 2 3 2 | 2 9 1 1 | 145 121 | (-) 10561 | -0.010566 |
| 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | -0.007307 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | -0.026257 |
| 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | 0.022546 |
| 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | 0.021973 |
| 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | -0.014277 |
| 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | 0.014419 |
| 3 3 3 3 | 9 2 1 1 | 152 145 | (-) 11621 | 0.013500 |
| 3 3 3 3 | 9 3 1 1 | 152 146 | (-) 11622 | 0.007762 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.196666
Printed all double excitations greater than 0.007273
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.2586 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5510 %
Double Excitation Contribution (+/-): 0.9332 % / 2.5158 %
||T1||/||T2|| : 5.2909
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 | 113 | | -0.549939 |
| 2 2 | 2 1 | 114 | | -0.354414 |
| 2 2 | 3 1 | 115 | | -0.198116 |
| 3 3 | 1 1 | 144 | | 0.549939 |
| 3 3 | 2 1 | 145 | | 0.354414 |
| 3 3 | 3 1 | 146 | | 0.198116 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 7 1 1 | 113 7 | (-) 6335 | 0.007456 |
| 2 1 2 1 | 1 13 1 1 | 113 13 | (-) 6341 | -0.009412 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (+) 6385 | 0.010650 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | -0.011188 |
| 2 1 2 1 | 1 2 1 2 | 113 58 | (+) 6386 | 0.007919 |
| 2 1 2 1 | 1 2 1 2 | 113 58 | (-) 6386 | -0.008322 |
| 2 1 2 1 | 1 4 1 2 | 113 60 | (+) 6388 | -0.014370 |
| 2 1 2 1 | 1 4 1 2 | 113 60 | (-) 6388 | 0.015397 |
| 2 1 2 1 | 2 4 1 2 | 114 60 | (+) 6501 | -0.008871 |
| 2 1 2 1 | 2 4 1 2 | 114 60 | (-) 6501 | 0.010031 |
| 2 1 2 1 | 1 6 1 2 | 113 62 | (+) 6390 | -0.010639 |
| 2 1 2 1 | 1 6 1 2 | 113 62 | (-) 6390 | 0.011418 |
| 2 1 2 1 | 1 8 1 2 | 113 64 | (+) 6392 | -0.017205 |
| 2 1 2 1 | 1 8 1 2 | 113 64 | (-) 6392 | 0.018802 |
| 2 1 2 1 | 2 8 1 2 | 114 64 | (+) 6505 | -0.011327 |
| 2 1 2 1 | 2 8 1 2 | 114 64 | (-) 6505 | 0.012644 |
| 2 1 2 1 | 1 9 1 2 | 113 65 | (-) 6393 | 0.007643 |
| 2 1 2 1 | 1 11 1 2 | 113 67 | (+) 6395 | -0.017628 |
| 2 1 2 1 | 1 11 1 2 | 113 67 | (-) 6395 | 0.019798 |
| 2 1 2 1 | 2 11 1 2 | 114 67 | (+) 6508 | -0.010821 |
| 2 1 2 1 | 2 11 1 2 | 114 67 | (-) 6508 | 0.012383 |
| 2 1 2 1 | 1 14 1 2 | 113 70 | (+) 6398 | 0.010415 |
| 2 1 2 1 | 1 14 1 2 | 113 70 | (-) 6398 | -0.011879 |
| 2 1 2 1 | 2 14 1 2 | 114 70 | (+) 6511 | 0.007796 |
| 2 1 2 1 | 2 14 1 2 | 114 70 | (-) 6511 | -0.008743 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | 0.011926 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | -0.014119 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | -0.008807 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | 0.011449 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | -0.013587 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | (+) 6515 | 0.007763 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | (-) 6515 | -0.009147 |
| 3 1 3 1 | 1 7 1 1 | 144 7 | (-) 10303 | -0.007456 |
| 3 1 3 1 | 1 13 1 1 | 144 13 | (-) 10309 | 0.009412 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (+) 10353 | -0.010650 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | 0.011188 |
| 3 1 3 1 | 1 2 1 2 | 144 58 | (+) 10354 | -0.007919 |
| 3 1 3 1 | 1 2 1 2 | 144 58 | (-) 10354 | 0.008322 |
| 3 1 3 1 | 1 4 1 2 | 144 60 | (+) 10356 | 0.014370 |
| 3 1 3 1 | 1 4 1 2 | 144 60 | (-) 10356 | -0.015397 |
| 3 1 3 1 | 2 4 1 2 | 145 60 | (+) 10500 | 0.008871 |
| 3 1 3 1 | 2 4 1 2 | 145 60 | (-) 10500 | -0.010031 |
| 3 1 3 1 | 1 6 1 2 | 144 62 | (+) 10358 | 0.010639 |
| 3 1 3 1 | 1 6 1 2 | 144 62 | (-) 10358 | -0.011418 |
| 3 1 3 1 | 1 8 1 2 | 144 64 | (+) 10360 | 0.017205 |
| 3 1 3 1 | 1 8 1 2 | 144 64 | (-) 10360 | -0.018802 |
| 3 1 3 1 | 2 8 1 2 | 145 64 | (+) 10504 | 0.011327 |
| 3 1 3 1 | 2 8 1 2 | 145 64 | (-) 10504 | -0.012644 |
| 3 1 3 1 | 1 9 1 2 | 144 65 | (-) 10361 | -0.007643 |
| 3 1 3 1 | 1 11 1 2 | 144 67 | (+) 10363 | 0.017628 |
| 3 1 3 1 | 1 11 1 2 | 144 67 | (-) 10363 | -0.019798 |
| 3 1 3 1 | 2 11 1 2 | 145 67 | (+) 10507 | 0.010821 |
| 3 1 3 1 | 2 11 1 2 | 145 67 | (-) 10507 | -0.012383 |
| 3 1 3 1 | 1 14 1 2 | 144 70 | (+) 10366 | -0.010415 |
| 3 1 3 1 | 1 14 1 2 | 144 70 | (-) 10366 | 0.011879 |
| 3 1 3 1 | 2 14 1 2 | 145 70 | (+) 10510 | -0.007796 |
| 3 1 3 1 | 2 14 1 2 | 145 70 | (-) 10510 | 0.008743 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | -0.011926 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | 0.014119 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | 0.008807 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | -0.011449 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | 0.013587 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | (+) 10514 | -0.007763 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | (-) 10514 | 0.009147 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.007764 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | 0.027522 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.023378 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | -0.022670 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | 0.014753 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | -0.014663 |
| 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.013612 |
| 3 2 3 2 | 1 1 1 1 | 144 113 | (-) 10409 | 0.030856 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | (-) 10553 | 0.026253 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | 0.023164 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | 0.033571 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | -0.011659 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | -0.017686 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | -0.021273 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | (+) 11589 | -0.015552 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | -0.018298 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | (-) 10410 | 0.026253 |
| 3 2 3 2 | 2 2 1 1 | 145 114 | (-) 10554 | 0.021261 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | 0.012235 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | 0.022775 |
| 3 2 3 2 | 4 2 1 1 | 147 114 | (-) 10845 | -0.009340 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | -0.011164 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | -0.014145 |
| 3 2 3 2 | 9 2 1 1 | 152 114 | (+) 11590 | -0.008956 |
| 3 2 3 2 | 9 2 1 1 | 152 114 | (-) 11590 | -0.010754 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | -0.023164 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | 0.033571 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | -0.012235 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | 0.022775 |
| 3 2 3 2 | 3 3 1 1 | 146 115 | (-) 10700 | 0.017040 |
| 3 2 3 2 | 7 3 1 1 | 150 115 | (-) 11290 | -0.007786 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | -0.011659 |
| 3 2 3 2 | 2 4 1 1 | 145 116 | (-) 10556 | -0.009340 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | 0.017686 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | -0.021273 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | 0.011164 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | -0.014145 |
| 3 2 3 2 | 3 7 1 1 | 146 119 | (-) 10704 | -0.007786 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | (+) 10417 | 0.015552 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | -0.018298 |
| 3 2 3 2 | 2 9 1 1 | 145 121 | (+) 10561 | 0.008956 |
| 3 2 3 2 | 2 9 1 1 | 145 121 | (-) 10561 | -0.010754 |
| 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | -0.007764 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | -0.027522 |
| 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | 0.023378 |
| 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | 0.022670 |
| 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | -0.014753 |
| 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | 0.014663 |
| 3 3 3 3 | 9 2 1 1 | 152 145 | (-) 11621 | 0.013612 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.196521
Printed all double excitations greater than 0.007429
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= 0.263296
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.222555 6.056038
2 0.263305 7.164898
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 -107.026591920210066
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0560 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1822 %
Double Excitation Contribution (+/-): 1.3503 % / 2.4675 %
||T1||/||T2|| : 5.0193
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 | 57 | | 0.836565 |
| 1 1 | 2 2 | 58 | | 0.407692 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | -0.042405 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | -0.045194 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | -0.042405 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | -0.045194 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9347
Printed all single excitations greater than 0.196145
Printed all double excitations greater than 0.039079
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1649 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6998 %
Double Excitation Contribution (+/-): 1.4028 % / 1.8974 %
||T1||/||T2|| : 5.4130
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 | 113 | | 0.537134 |
| 2 2 | 2 1 | 114 | | 0.355670 |
| 2 2 | 3 1 | 115 | | 0.215899 |
| 3 3 | 1 1 | 144 | | 0.537134 |
| 3 3 | 2 1 | 145 | | 0.355670 |
| 3 3 | 3 1 | 146 | | 0.215899 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 13 1 1 | 113 13 | (-) 6341 | 0.009012 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (+) 6385 | -0.008083 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | 0.013197 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | 0.009600 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | 0.007836 |
| 2 1 2 1 | 1 2 1 2 | 113 58 | (-) 6386 | 0.008749 |
| 2 1 2 1 | 1 4 1 2 | 113 60 | (+) 6388 | 0.014294 |
| 2 1 2 1 | 1 4 1 2 | 113 60 | (-) 6388 | -0.014698 |
| 2 1 2 1 | 2 4 1 2 | 114 60 | (+) 6501 | 0.009203 |
| 2 1 2 1 | 2 4 1 2 | 114 60 | (-) 6501 | -0.009698 |
| 2 1 2 1 | 1 6 1 2 | 113 62 | (+) 6390 | 0.010302 |
| 2 1 2 1 | 1 6 1 2 | 113 62 | (-) 6390 | -0.011168 |
| 2 1 2 1 | 2 6 1 2 | 114 62 | (-) 6503 | -0.007295 |
| 2 1 2 1 | 1 8 1 2 | 113 64 | (+) 6392 | 0.017139 |
| 2 1 2 1 | 1 8 1 2 | 113 64 | (-) 6392 | -0.017989 |
| 2 1 2 1 | 2 8 1 2 | 114 64 | (+) 6505 | 0.011743 |
| 2 1 2 1 | 2 8 1 2 | 114 64 | (-) 6505 | -0.012262 |
| 2 1 2 1 | 1 9 1 2 | 113 65 | (-) 6393 | -0.007389 |
| 2 1 2 1 | 1 11 1 2 | 113 67 | (+) 6395 | 0.017391 |
| 2 1 2 1 | 1 11 1 2 | 113 67 | (-) 6395 | -0.019085 |
| 2 1 2 1 | 2 11 1 2 | 114 67 | (+) 6508 | 0.011077 |
| 2 1 2 1 | 2 11 1 2 | 114 67 | (-) 6508 | -0.012170 |
| 2 1 2 1 | 1 14 1 2 | 113 70 | (+) 6398 | -0.010346 |
| 2 1 2 1 | 1 14 1 2 | 113 70 | (-) 6398 | 0.011428 |
| 2 1 2 1 | 2 14 1 2 | 114 70 | (+) 6511 | -0.008021 |
| 2 1 2 1 | 2 14 1 2 | 114 70 | (-) 6511 | 0.008550 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | -0.011732 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | 0.013675 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | (+) 6513 | -0.007501 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | 0.008719 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | -0.011320 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | 0.013150 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | (+) 6515 | -0.007952 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | (-) 6515 | 0.009037 |
| 3 1 3 1 | 1 13 1 1 | 144 13 | (-) 10309 | 0.009012 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (+) 10353 | -0.008083 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | 0.013197 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | 0.009600 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | 0.007836 |
| 3 1 3 1 | 1 2 1 2 | 144 58 | (-) 10354 | 0.008749 |
| 3 1 3 1 | 1 4 1 2 | 144 60 | (+) 10356 | 0.014294 |
| 3 1 3 1 | 1 4 1 2 | 144 60 | (-) 10356 | -0.014698 |
| 3 1 3 1 | 2 4 1 2 | 145 60 | (+) 10500 | 0.009203 |
| 3 1 3 1 | 2 4 1 2 | 145 60 | (-) 10500 | -0.009698 |
| 3 1 3 1 | 1 6 1 2 | 144 62 | (+) 10358 | 0.010302 |
| 3 1 3 1 | 1 6 1 2 | 144 62 | (-) 10358 | -0.011168 |
| 3 1 3 1 | 2 6 1 2 | 145 62 | (-) 10502 | -0.007295 |
| 3 1 3 1 | 1 8 1 2 | 144 64 | (+) 10360 | 0.017139 |
| 3 1 3 1 | 1 8 1 2 | 144 64 | (-) 10360 | -0.017989 |
| 3 1 3 1 | 2 8 1 2 | 145 64 | (+) 10504 | 0.011743 |
| 3 1 3 1 | 2 8 1 2 | 145 64 | (-) 10504 | -0.012262 |
| 3 1 3 1 | 1 9 1 2 | 144 65 | (-) 10361 | -0.007389 |
| 3 1 3 1 | 1 11 1 2 | 144 67 | (+) 10363 | 0.017391 |
| 3 1 3 1 | 1 11 1 2 | 144 67 | (-) 10363 | -0.019085 |
| 3 1 3 1 | 2 11 1 2 | 145 67 | (+) 10507 | 0.011077 |
| 3 1 3 1 | 2 11 1 2 | 145 67 | (-) 10507 | -0.012170 |
| 3 1 3 1 | 1 14 1 2 | 144 70 | (+) 10366 | -0.010346 |
| 3 1 3 1 | 1 14 1 2 | 144 70 | (-) 10366 | 0.011428 |
| 3 1 3 1 | 2 14 1 2 | 145 70 | (+) 10510 | -0.008021 |
| 3 1 3 1 | 2 14 1 2 | 145 70 | (-) 10510 | 0.008550 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | -0.011732 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | 0.013675 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | (+) 10512 | -0.007501 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | 0.008719 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | -0.011320 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | 0.013150 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | (+) 10514 | -0.007952 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | (-) 10514 | 0.009037 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | -0.007298 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.026225 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.022533 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.021967 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | -0.014261 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | 0.014410 |
| 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | 0.013496 |
| 2 2 2 2 | 9 3 1 1 | 121 115 | (-) 7375 | 0.007760 |
| 3 2 3 2 | 1 1 1 1 | 144 113 | (+) 10409 | -0.028780 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | -0.024517 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | -0.030748 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | -0.023608 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | 0.010686 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | 0.018497 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | 0.018998 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | (+) 11589 | 0.015230 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | 0.017582 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | -0.024517 |
| 3 2 3 2 | 2 2 1 1 | 145 114 | (+) 10554 | -0.020103 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | -0.021308 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | -0.012716 |
| 3 2 3 2 | 4 2 1 1 | 147 114 | (+) 10845 | 0.008812 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | 0.012657 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | 0.012123 |
| 3 2 3 2 | 9 2 1 1 | 152 114 | (+) 11590 | 0.009067 |
| 3 2 3 2 | 9 2 1 1 | 152 114 | (-) 11590 | 0.010561 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | -0.030748 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | 0.023608 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | -0.021308 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | 0.012716 |
| 3 2 3 2 | 3 3 1 1 | 146 115 | (+) 10700 | -0.016575 |
| 3 2 3 2 | 7 3 1 1 | 150 115 | (+) 11290 | 0.007390 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | 0.010686 |
| 3 2 3 2 | 2 4 1 1 | 145 116 | (+) 10556 | 0.008812 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | 0.018497 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | -0.018998 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | 0.012657 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | -0.012123 |
| 3 2 3 2 | 3 7 1 1 | 146 119 | (+) 10704 | 0.007390 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | (+) 10417 | 0.015230 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | -0.017582 |
| 3 2 3 2 | 2 9 1 1 | 145 121 | (+) 10561 | 0.009067 |
| 3 2 3 2 | 2 9 1 1 | 145 121 | (-) 10561 | -0.010561 |
| 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | -0.007298 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | -0.026225 |
| 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | 0.022533 |
| 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | 0.021967 |
| 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | -0.014261 |
| 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | 0.014410 |
| 3 3 3 3 | 9 2 1 1 | 152 145 | (-) 11621 | 0.013496 |
| 3 3 3 3 | 9 3 1 1 | 152 146 | (-) 11622 | 0.007760 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.196672
Printed all double excitations greater than 0.007267
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.222555
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.222696 6.059870
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.222696
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.222698 6.059917
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 -107.067199251897875
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0599 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2769 %
Double Excitation Contribution (+/-): 1.3071 % / 2.4160 %
||T1||/||T2|| : 5.0852
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 | 57 | | 0.836717 |
| 1 1 | 2 2 | 58 | | 0.407894 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | -0.041541 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | -0.044395 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | -0.041541 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | -0.044395 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9348
Printed all single excitations greater than 0.196242
Printed all double excitations greater than 0.038591
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 36046
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= 0.293410
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2084153478 5.6712701035
2 0.2849506096 7.7539005195
3 0.2900005484 7.8913163443
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.081481749511852
@@ 2 2 -107.004946487655459
@@ 2 3 -106.999896548860875
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6713 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3768 %
Double Excitation Contribution : 10.6232 %
||T1||/||T2|| : 2.9006
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 | 63 | | 0.820389 |
| 1 2 | 2 1 | 64 | | 0.385879 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 26 2 2 | 49 82 | 10903 | -0.101140 |
| 2 1 1 1 | 22 26 2 2 | 53 82 | 10907 | 0.075015 |
| 2 1 1 1 | 24 26 2 2 | 55 82 | 10909 | 0.067253 |
| 1 1 2 1 | 18 26 1 2 | 80 82 | 10934 | -0.091889 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9224
Printed all single excitations greater than 0.189079
Printed all double excitations greater than 0.065187
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7539 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2845 %
Double Excitation Contribution : 9.7155 %
||T1||/||T2|| : 3.0484
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 | 32 | | 0.752339 |
| 2 1 | 2 2 | 33 | | 0.494948 |
| 2 1 | 3 2 | 34 | | 0.249680 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 15 42 1 1 | 15 42 | 5509 | -0.080919 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | 5540 | -0.079859 |
| 1 1 2 1 | 39 41 1 1 | 101 41 | 5461 | 0.063932 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9436
Printed all single excitations greater than 0.190036
Printed all double excitations greater than 0.062339
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8913 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1668 %
Double Excitation Contribution : 9.8332 %
||T1||/||T2|| : 3.0281
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 | 63 | | 0.242735 |
| 1 2 | 3 1 | 65 | | 0.786520 |
| 1 2 | 4 1 | 66 | | 0.309965 |
| 1 2 | 7 1 | 69 | | -0.298018 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 29 1 2 | 1 85 | 11257 | 0.068020 |
| 2 1 1 1 | 26 29 1 2 | 26 85 | 11282 | -0.083693 |
| 4 1 3 1 | 11 28 1 2 | 129 84 | 11251 | -0.094381 |
| 4 1 3 1 | 15 28 1 2 | 133 84 | 11255 | 0.068549 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9422
Printed all single excitations greater than 0.189912
Printed all double excitations greater than 0.062716
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= 0.290001
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.208432 5.671732
2 0.284961 7.754193
3 0.290010 7.891569
Converged root to diff. -0.000009 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -106.999887254102745
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6717 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3964 %
Double Excitation Contribution : 10.6036 %
||T1||/||T2|| : 2.9036
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 | 63 | | 0.820476 |
| 1 2 | 2 1 | 64 | | 0.385922 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 26 2 2 | 49 82 | 10903 | -0.101016 |
| 2 1 1 1 | 22 26 2 2 | 53 82 | 10907 | 0.074965 |
| 2 1 1 1 | 24 26 2 2 | 55 82 | 10909 | 0.067239 |
| 1 1 2 1 | 18 26 1 2 | 80 82 | 10934 | -0.091748 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9224
Printed all single excitations greater than 0.189099
Printed all double excitations greater than 0.065126
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7542 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3004 %
Double Excitation Contribution : 9.6996 %
||T1||/||T2|| : 3.0512
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 | 32 | | 0.752419 |
| 2 1 | 2 2 | 33 | | 0.494968 |
| 2 1 | 3 2 | 34 | | 0.249694 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 15 42 1 1 | 15 42 | 5509 | -0.080806 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | 5540 | -0.079746 |
| 1 1 2 1 | 39 41 1 1 | 101 41 | 5461 | 0.063894 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9436
Printed all single excitations greater than 0.190053
Printed all double excitations greater than 0.062288
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8916 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1830 %
Double Excitation Contribution : 9.8170 %
||T1||/||T2|| : 3.0309
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 | 63 | | 0.242823 |
| 1 2 | 3 1 | 65 | | 0.786574 |
| 1 2 | 4 1 | 66 | | 0.309964 |
| 1 2 | 7 1 | 69 | | -0.298059 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 29 1 2 | 1 85 | 11257 | 0.068004 |
| 2 1 1 1 | 26 29 1 2 | 26 85 | 11282 | -0.083573 |
| 4 1 3 1 | 11 28 1 2 | 129 84 | 11251 | -0.094274 |
| 4 1 3 1 | 15 28 1 2 | 133 84 | 11255 | 0.068509 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9422
Printed all single excitations greater than 0.189929
Printed all double excitations greater than 0.062664
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= 0.284961
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.208457 5.672412
2 0.284979 7.754665
Converged root to diff. -0.000017 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -107.004918395075421
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6724 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4248 %
Double Excitation Contribution : 10.5752 %
||T1||/||T2|| : 2.9079
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 | 63 | | 0.820619 |
| 1 2 | 2 1 | 64 | | 0.385971 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 26 2 2 | 49 82 | 10903 | -0.100836 |
| 2 1 1 1 | 22 26 2 2 | 53 82 | 10907 | 0.074898 |
| 2 1 1 1 | 24 26 2 2 | 55 82 | 10909 | 0.067220 |
| 1 1 2 1 | 18 26 1 2 | 80 82 | 10934 | -0.091541 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9225
Printed all single excitations greater than 0.189129
Printed all double excitations greater than 0.065039
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7547 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3226 %
Double Excitation Contribution : 9.6774 %
||T1||/||T2|| : 3.0551
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 | 32 | | 0.752529 |
| 2 1 | 2 2 | 33 | | 0.495009 |
| 2 1 | 3 2 | 34 | | 0.249719 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 15 42 1 1 | 15 42 | 5509 | -0.080652 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | 5540 | -0.079588 |
| 1 1 2 1 | 39 41 1 1 | 101 41 | 5461 | 0.063838 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9437
Printed all single excitations greater than 0.190076
Printed all double excitations greater than 0.062217
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.208457
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.208813 5.682090
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.208813
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.208812 5.682075
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 -107.081084684331373
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6821 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8225 %
Double Excitation Contribution : 10.1775 %
||T1||/||T2|| : 2.9708
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 | 63 | | 0.822302 |
| 1 2 | 2 1 | 64 | | 0.386763 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 26 2 2 | 49 82 | 10903 | -0.098273 |
| 2 1 1 1 | 22 26 2 2 | 53 82 | 10907 | 0.073909 |
| 2 1 1 1 | 24 26 2 2 | 55 82 | 10909 | 0.066912 |
| 1 1 2 1 | 18 26 1 2 | 80 82 | 10934 | -0.088579 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9237
Printed all single excitations greater than 0.189549
Printed all double excitations greater than 0.063804
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 71958
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= 0.289493
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2071153052 5.6358941452
2 0.2835067646 7.7146114982
3 0.2868514993 7.8056263584
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.082781792096696
@@ 2 2 -107.006390332665163
@@ 2 3 -107.003045597993292
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6359 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0608 %
Double Excitation Contribution (+/-): 1.1871 % / 2.7520 %
||T1||/||T2|| : 4.9382
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 | 63 | | 0.840219 |
| 1 2 | 2 1 | 64 | | 0.402434 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | 0.051005 |
| 1 1 2 1 | 18 26 1 2 | 80 82 | (+) 10934 | -0.043500 |
| 1 1 2 1 | 18 26 1 2 | 80 82 | (-) 10934 | 0.046941 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9352
Printed all single excitations greater than 0.196021
Printed all double excitations greater than 0.039695
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7146 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4837 %
Double Excitation Contribution (+/-): 1.0490 % / 2.4673 %
||T1||/||T2|| : 5.2382
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 | 32 | | 0.750466 |
| 2 1 | 2 2 | 33 | | 0.504901 |
| 2 1 | 3 2 | 34 | | 0.262858 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.039419 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.039681 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9436
Printed all single excitations greater than 0.196452
Printed all double excitations greater than 0.037503
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8056 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3854 %
Double Excitation Contribution (+/-): 1.1025 % / 2.5121 %
||T1||/||T2|| : 5.1639
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 | 63 | | 0.268635 |
| 1 2 | 3 1 | 65 | | 0.768973 |
| 1 2 | 4 1 | 66 | | 0.323246 |
| 1 2 | 7 1 | 69 | | -0.326937 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 26 29 1 2 | 26 85 | (-) 11282 | 0.040950 |
| 4 1 3 1 | 11 28 1 2 | 129 84 | (-) 11251 | 0.044371 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9373
Printed all single excitations greater than 0.196352
Printed all double excitations greater than 0.038024
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= 0.286851
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.207135 5.636429
2 0.283520 7.714965
3 0.286863 7.805952
Converged root to diff. -0.000012 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -107.003033612863547
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6364 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0673 %
Double Excitation Contribution (+/-): 1.1850 % / 2.7477 %
||T1||/||T2|| : 4.9424
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 | 63 | | 0.840237 |
| 1 2 | 2 1 | 64 | | 0.402458 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | 0.050953 |
| 1 1 2 1 | 18 26 1 2 | 80 82 | (+) 10934 | -0.043446 |
| 1 1 2 1 | 18 26 1 2 | 80 82 | (-) 10934 | 0.046886 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9352
Printed all single excitations greater than 0.196028
Printed all double excitations greater than 0.039662
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7150 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4886 %
Double Excitation Contribution (+/-): 1.0473 % / 2.4641 %
||T1||/||T2|| : 5.2420
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 | 32 | | 0.750489 |
| 2 1 | 2 2 | 33 | | 0.504907 |
| 2 1 | 3 2 | 34 | | 0.262842 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.039376 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.039639 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9436
Printed all single excitations greater than 0.196457
Printed all double excitations greater than 0.037477
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8060 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3907 %
Double Excitation Contribution (+/-): 1.1007 % / 2.5086 %
||T1||/||T2|| : 5.1678
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 | 63 | | 0.268702 |
| 1 2 | 3 1 | 65 | | 0.769018 |
| 1 2 | 4 1 | 66 | | 0.323252 |
| 1 2 | 7 1 | 69 | | -0.326937 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 26 29 1 2 | 26 85 | (-) 11282 | 0.040907 |
| 4 1 3 1 | 11 28 1 2 | 129 84 | (-) 11251 | 0.044328 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9373
Printed all single excitations greater than 0.196358
Printed all double excitations greater than 0.037996
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= 0.283520
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.207151 5.636873
2 0.283531 7.715259
Converged root to diff. -0.000011 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -107.006366552767247
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6369 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0757 %
Double Excitation Contribution (+/-): 1.1820 % / 2.7423 %
||T1||/||T2|| : 4.9480
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 | 63 | | 0.840286 |
| 1 2 | 2 1 | 64 | | 0.402467 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | 0.050884 |
| 1 1 2 1 | 18 26 1 2 | 80 82 | (+) 10934 | -0.043368 |
| 1 1 2 1 | 18 26 1 2 | 80 82 | (-) 10934 | 0.046812 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9353
Printed all single excitations greater than 0.196036
Printed all double excitations greater than 0.039620
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7153 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4952 %
Double Excitation Contribution (+/-): 1.0450 % / 2.4598 %
||T1||/||T2|| : 5.2471
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 | 32 | | 0.750519 |
| 2 1 | 2 2 | 33 | | 0.504926 |
| 2 1 | 3 2 | 34 | | 0.262842 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.039320 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.039582 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9436
Printed all single excitations greater than 0.196464
Printed all double excitations greater than 0.037442
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.207151
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.207449 5.644986
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.207449
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.207453 5.645085
Converged root to diff. -0.000004 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -107.082444027293008
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6451 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2507 %
Double Excitation Contribution (+/-): 1.1200 % / 2.6293 %
||T1||/||T2|| : 5.0667
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 | 63 | | 0.840726 |
| 1 2 | 2 1 | 64 | | 0.402796 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | 0.049497 |
| 1 1 2 1 | 18 26 1 2 | 80 82 | (+) 10934 | -0.041696 |
| 1 1 2 1 | 18 26 1 2 | 80 82 | (-) 10934 | 0.045258 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9356
Printed all single excitations greater than 0.196215
Printed all double excitations greater than 0.038726
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 36046
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= 0.293410
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2084153478 5.6712701035
2 0.2849506096 7.7539005195
3 0.2900005484 7.8913163443
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.081481749511866
@@ 3 2 -107.004946487655459
@@ 3 3 -106.999896548860889
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6713 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3768 %
Double Excitation Contribution : 10.6232 %
||T1||/||T2|| : 2.9006
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 | 79 | | 0.820389 |
| 1 3 | 2 1 | 80 | | 0.385879 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 47 1 2 | 19 103 | 13687 | -0.091889 |
| 3 1 1 1 | 19 47 2 2 | 50 103 | 13718 | -0.101140 |
| 3 1 1 1 | 23 47 2 2 | 54 103 | 13722 | 0.075015 |
| 3 1 1 1 | 25 47 2 2 | 56 103 | 13724 | 0.067253 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9224
Printed all single excitations greater than 0.189079
Printed all double excitations greater than 0.065187
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7539 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2845 %
Double Excitation Contribution : 9.7155 %
||T1||/||T2|| : 3.0484
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 | 32 | | 0.752339 |
| 3 1 | 2 2 | 33 | | 0.494948 |
| 3 1 | 3 2 | 34 | | 0.249680 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 15 42 1 1 | 15 42 | 5509 | -0.079859 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | 5540 | -0.080919 |
| 1 1 3 1 | 23 41 1 1 | 101 41 | 5461 | 0.063932 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9436
Printed all single excitations greater than 0.190036
Printed all double excitations greater than 0.062339
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8913 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1668 %
Double Excitation Contribution : 9.8332 %
||T1||/||T2|| : 3.0281
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 | 79 | | 0.242735 |
| 1 3 | 3 1 | 81 | | 0.786520 |
| 1 3 | 4 1 | 82 | | 0.309965 |
| 1 3 | 7 1 | 85 | | -0.298018 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 50 1 2 | 2 106 | 14072 | 0.068020 |
| 1 1 3 1 | 21 49 1 2 | 99 105 | 14035 | -0.083693 |
| 1 1 3 1 | 52 49 1 2 | 130 105 | 14066 | -0.094381 |
| 1 1 3 1 | 56 49 1 2 | 134 105 | 14070 | 0.068549 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9422
Printed all single excitations greater than 0.189912
Printed all double excitations greater than 0.062716
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= 0.290001
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.208432 5.671732
2 0.284961 7.754193
3 0.290010 7.891569
Converged root to diff. -0.000009 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -106.999887254102774
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6717 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3964 %
Double Excitation Contribution : 10.6036 %
||T1||/||T2|| : 2.9036
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 | 79 | | 0.820476 |
| 1 3 | 2 1 | 80 | | 0.385922 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 47 1 2 | 19 103 | 13687 | -0.091748 |
| 3 1 1 1 | 19 47 2 2 | 50 103 | 13718 | -0.101016 |
| 3 1 1 1 | 23 47 2 2 | 54 103 | 13722 | 0.074965 |
| 3 1 1 1 | 25 47 2 2 | 56 103 | 13724 | 0.067239 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9224
Printed all single excitations greater than 0.189099
Printed all double excitations greater than 0.065126
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7542 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3004 %
Double Excitation Contribution : 9.6996 %
||T1||/||T2|| : 3.0512
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 | 32 | | 0.752419 |
| 3 1 | 2 2 | 33 | | 0.494968 |
| 3 1 | 3 2 | 34 | | 0.249694 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 15 42 1 1 | 15 42 | 5509 | -0.079746 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | 5540 | -0.080806 |
| 1 1 3 1 | 23 41 1 1 | 101 41 | 5461 | 0.063894 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9436
Printed all single excitations greater than 0.190053
Printed all double excitations greater than 0.062288
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8916 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1830 %
Double Excitation Contribution : 9.8170 %
||T1||/||T2|| : 3.0309
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 | 79 | | 0.242823 |
| 1 3 | 3 1 | 81 | | 0.786574 |
| 1 3 | 4 1 | 82 | | 0.309964 |
| 1 3 | 7 1 | 85 | | -0.298059 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 50 1 2 | 2 106 | 14072 | 0.068004 |
| 1 1 3 1 | 21 49 1 2 | 99 105 | 14035 | -0.083573 |
| 1 1 3 1 | 52 49 1 2 | 130 105 | 14066 | -0.094274 |
| 1 1 3 1 | 56 49 1 2 | 134 105 | 14070 | 0.068509 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9422
Printed all single excitations greater than 0.189929
Printed all double excitations greater than 0.062664
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= 0.284961
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.208457 5.672412
2 0.284979 7.754665
Converged root to diff. -0.000017 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -107.004918395075421
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6724 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4248 %
Double Excitation Contribution : 10.5752 %
||T1||/||T2|| : 2.9079
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 | 79 | | 0.820619 |
| 1 3 | 2 1 | 80 | | 0.385971 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 47 1 2 | 19 103 | 13687 | -0.091541 |
| 3 1 1 1 | 19 47 2 2 | 50 103 | 13718 | -0.100836 |
| 3 1 1 1 | 23 47 2 2 | 54 103 | 13722 | 0.074898 |
| 3 1 1 1 | 25 47 2 2 | 56 103 | 13724 | 0.067220 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9225
Printed all single excitations greater than 0.189129
Printed all double excitations greater than 0.065039
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7547 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3226 %
Double Excitation Contribution : 9.6774 %
||T1||/||T2|| : 3.0551
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 | 32 | | 0.752529 |
| 3 1 | 2 2 | 33 | | 0.495009 |
| 3 1 | 3 2 | 34 | | 0.249719 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 15 42 1 1 | 15 42 | 5509 | -0.079588 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | 5540 | -0.080652 |
| 1 1 3 1 | 23 41 1 1 | 101 41 | 5461 | 0.063838 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9437
Printed all single excitations greater than 0.190076
Printed all double excitations greater than 0.062217
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.208457
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.208813 5.682090
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.208813
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.208812 5.682075
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 -107.081084684331387
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6821 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8225 %
Double Excitation Contribution : 10.1775 %
||T1||/||T2|| : 2.9708
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 | 79 | | 0.822302 |
| 1 3 | 2 1 | 80 | | 0.386763 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 47 1 2 | 19 103 | 13687 | -0.088579 |
| 3 1 1 1 | 19 47 2 2 | 50 103 | 13718 | -0.098273 |
| 3 1 1 1 | 23 47 2 2 | 54 103 | 13722 | 0.073909 |
| 3 1 1 1 | 25 47 2 2 | 56 103 | 13724 | 0.066912 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9237
Printed all single excitations greater than 0.189549
Printed all double excitations greater than 0.063804
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 71958
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= 0.289493
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2071153052 5.6358941452
2 0.2835067646 7.7146114982
3 0.2868514993 7.8056263584
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.082781792096711
@@ 3 2 -107.006390332665163
@@ 3 3 -107.003045597993321
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6359 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0608 %
Double Excitation Contribution (+/-): 1.1871 % / 2.7520 %
||T1||/||T2|| : 4.9382
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 | 79 | | 0.840219 |
| 1 3 | 2 1 | 80 | | 0.402434 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 47 1 2 | 19 103 | (-) 13687 | 0.046941 |
| 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | 0.051005 |
| 4 1 1 2 | 15 32 2 1 | 31 94 | (+) 32089 | 0.043500 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9352
Printed all single excitations greater than 0.196021
Printed all double excitations greater than 0.039695
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7146 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4837 %
Double Excitation Contribution (+/-): 1.0490 % / 2.4673 %
||T1||/||T2|| : 5.2382
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 | 32 | | 0.750466 |
| 3 1 | 2 2 | 33 | | 0.504901 |
| 3 1 | 3 2 | 34 | | 0.262858 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.039681 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.039419 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9436
Printed all single excitations greater than 0.196452
Printed all double excitations greater than 0.037503
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8056 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3854 %
Double Excitation Contribution (+/-): 1.1025 % / 2.5121 %
||T1||/||T2|| : 5.1639
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 | 79 | | 0.268635 |
| 1 3 | 3 1 | 81 | | 0.768973 |
| 1 3 | 4 1 | 82 | | 0.323246 |
| 1 3 | 7 1 | 85 | | -0.326937 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 21 49 1 2 | 99 105 | (-) 14035 | 0.040950 |
| 1 1 3 1 | 52 49 1 2 | 130 105 | (-) 14066 | 0.044371 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9373
Printed all single excitations greater than 0.196352
Printed all double excitations greater than 0.038024
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= 0.286851
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.207135 5.636429
2 0.283520 7.714965
3 0.286863 7.805952
Converged root to diff. -0.000012 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -107.003033612863575
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6364 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0673 %
Double Excitation Contribution (+/-): 1.1850 % / 2.7477 %
||T1||/||T2|| : 4.9424
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 | 79 | | 0.840237 |
| 1 3 | 2 1 | 80 | | 0.402458 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 47 1 2 | 19 103 | (-) 13687 | 0.046886 |
| 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | 0.050953 |
| 4 1 1 2 | 15 32 2 1 | 31 94 | (+) 32089 | 0.043446 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9352
Printed all single excitations greater than 0.196028
Printed all double excitations greater than 0.039662
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7150 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4886 %
Double Excitation Contribution (+/-): 1.0473 % / 2.4641 %
||T1||/||T2|| : 5.2420
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 | 32 | | 0.750489 |
| 3 1 | 2 2 | 33 | | 0.504907 |
| 3 1 | 3 2 | 34 | | 0.262842 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.039639 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.039376 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9436
Printed all single excitations greater than 0.196457
Printed all double excitations greater than 0.037477
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8060 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3907 %
Double Excitation Contribution (+/-): 1.1007 % / 2.5086 %
||T1||/||T2|| : 5.1678
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 | 79 | | 0.268702 |
| 1 3 | 3 1 | 81 | | 0.769018 |
| 1 3 | 4 1 | 82 | | 0.323252 |
| 1 3 | 7 1 | 85 | | -0.326937 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 21 49 1 2 | 99 105 | (-) 14035 | 0.040907 |
| 1 1 3 1 | 52 49 1 2 | 130 105 | (-) 14066 | 0.044328 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9373
Printed all single excitations greater than 0.196358
Printed all double excitations greater than 0.037996
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= 0.283520
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.207151 5.636873
2 0.283531 7.715259
Converged root to diff. -0.000011 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -107.006366552767247
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6369 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0757 %
Double Excitation Contribution (+/-): 1.1820 % / 2.7423 %
||T1||/||T2|| : 4.9480
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 | 79 | | 0.840286 |
| 1 3 | 2 1 | 80 | | 0.402467 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 47 1 2 | 19 103 | (-) 13687 | 0.046812 |
| 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | 0.050884 |
| 4 1 1 2 | 15 32 2 1 | 31 94 | (+) 32089 | 0.043368 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9353
Printed all single excitations greater than 0.196036
Printed all double excitations greater than 0.039620
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7153 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4952 %
Double Excitation Contribution (+/-): 1.0450 % / 2.4598 %
||T1||/||T2|| : 5.2471
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 | 32 | | 0.750519 |
| 3 1 | 2 2 | 33 | | 0.504926 |
| 3 1 | 3 2 | 34 | | 0.262842 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.039582 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.039320 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9436
Printed all single excitations greater than 0.196464
Printed all double excitations greater than 0.037442
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.207151
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.207449 5.644986
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.207449
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.207453 5.645085
Converged root to diff. -0.000004 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -107.082444027293022
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6451 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2507 %
Double Excitation Contribution (+/-): 1.1200 % / 2.6293 %
||T1||/||T2|| : 5.0667
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 | 79 | | 0.840726 |
| 1 3 | 2 1 | 80 | | 0.402796 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 47 1 2 | 19 103 | (-) 13687 | 0.045258 |
| 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | 0.049497 |
| 4 1 1 2 | 15 32 2 1 | 31 94 | (+) 32089 | 0.041696 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9356
Printed all single excitations greater than 0.196215
Printed all double excitations greater than 0.038726
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 34406
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= 0.346861
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2679189877 7.2904465118
2 0.2691908377 7.3250553101
3 0.3426792814 9.3247775860
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.021978109572160
@@ 4 2 -107.020706259599095
@@ 4 3 -106.947217815919714
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2904 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7350 %
Double Excitation Contribution : 10.2650 %
||T1||/||T2|| : 2.9567
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 | 64 | | 0.536269 |
| 2 3 | 2 1 | 65 | | 0.340756 |
| 3 2 | 1 1 | 33 | | 0.536269 |
| 3 2 | 2 1 | 34 | | 0.340756 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.065096 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.065096 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9033
Printed all single excitations greater than 0.189457
Printed all double excitations greater than 0.064078
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3251 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8810 %
Double Excitation Contribution : 10.1190 %
||T1||/||T2|| : 2.9803
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 | 64 | | 0.538736 |
| 2 3 | 2 1 | 65 | | 0.339626 |
| 3 2 | 1 1 | 33 | | -0.538736 |
| 3 2 | 2 1 | 34 | | -0.339625 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.064903 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.064903 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9053
Printed all single excitations greater than 0.189611
Printed all double excitations greater than 0.063621
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3248 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7391 %
Double Excitation Contribution : 10.2609 %
||T1||/||T2|| : 2.9573
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 | 64 | | -0.379501 |
| 2 3 | 2 1 | 65 | | 0.519966 |
| 3 2 | 1 1 | 33 | | -0.379646 |
| 3 2 | 2 1 | 34 | | 0.520166 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.018137 |
| 4 1 1 1 | 15 6 1 2 | 15 62 | 23705 | 0.014209 |
| 4 1 1 1 | 5 6 2 2 | 21 62 | 23711 | -0.017910 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | -0.030870 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.035155 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.061888 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.019785 |
| 4 1 1 1 | 1 11 1 2 | 1 67 | 24161 | 0.018773 |
| 4 1 1 1 | 5 11 1 2 | 5 67 | 24165 | -0.014960 |
| 4 1 1 1 | 16 11 2 2 | 32 67 | 24192 | 0.016925 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | 0.013278 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | 0.024327 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.025397 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.047373 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | -0.013399 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.033743 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | -0.033742 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.046132 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | 0.042918 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | -0.028906 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.033979 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.056445 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.018427 |
| 3 1 2 1 | 4 11 1 2 | 36 67 | 24196 | -0.013203 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | 23581 | 0.016537 |
| 2 1 3 1 | 19 4 1 2 | 82 60 | 23584 | -0.021794 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | -0.016705 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | -0.025429 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | -0.028853 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | 23594 | 0.014255 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.020521 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | 0.023913 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.023320 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.043590 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.028655 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | -0.027947 |
| 2 1 3 1 | 2 6 1 2 | 65 62 | 23755 | -0.021584 |
| 2 1 3 1 | 3 6 1 2 | 66 62 | 23756 | -0.016022 |
| 2 1 3 1 | 5 6 1 2 | 68 62 | 23758 | 0.029672 |
| 2 1 3 1 | 7 6 1 2 | 70 62 | 23760 | 0.021935 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | 23762 | 0.036265 |
| 2 1 3 1 | 10 6 1 2 | 73 62 | 23763 | 0.014867 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | 0.037881 |
| 2 1 3 1 | 15 6 1 2 | 78 62 | 23768 | -0.023176 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.027052 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | -0.026142 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.039745 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | 0.034606 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | 28975 | 0.016530 |
| 4 2 1 2 | 8 6 2 1 | 24 118 | 28978 | -0.021786 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | -0.016698 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | -0.025419 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | -0.028842 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | 0.024318 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.025387 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.047354 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | -0.013394 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.033730 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | -0.033730 |
| 4 2 1 2 | 7 8 1 1 | 7 120 | 29149 | -0.021576 |
| 4 2 1 2 | 8 8 1 1 | 8 120 | 29150 | -0.016016 |
| 4 2 1 2 | 10 8 1 1 | 10 120 | 29152 | 0.029661 |
| 4 2 1 2 | 12 8 1 1 | 12 120 | 29154 | 0.021927 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | 29156 | 0.036251 |
| 4 2 1 2 | 15 8 1 1 | 15 120 | 29157 | 0.014861 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | 0.037867 |
| 4 2 1 2 | 4 8 2 1 | 20 120 | 29162 | -0.023167 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | -0.027041 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | -0.026132 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.035142 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.061864 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.019777 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.046114 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | 0.042901 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | 28988 | 0.014249 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | 0.020514 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.018130 |
| 3 2 2 2 | 19 7 1 1 | 51 119 | 29099 | 0.014204 |
| 3 2 2 2 | 25 7 1 1 | 57 119 | 29105 | -0.017903 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.028895 |
| 3 2 2 2 | 5 12 1 1 | 37 124 | 29555 | 0.016918 |
| 3 2 2 2 | 9 12 1 1 | 41 124 | 29559 | -0.013198 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | 0.013273 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | 0.023904 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.023311 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.043573 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.028644 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | -0.027936 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.033966 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.056423 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.018420 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.039730 |
| 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | 0.034592 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.030858 |
| 2 2 3 2 | 5 12 1 1 | 68 124 | 29586 | 0.018766 |
| 2 2 3 2 | 9 12 1 1 | 72 124 | 29590 | -0.014954 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9549
Printed all single excitations greater than 0.189461
Printed all double excitations greater than 0.012813
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= 0.342679
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.267935 7.290891
2 0.269206 7.325465
3 0.342695 9.325199
Converged root to diff. -0.000015 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -106.947202339498858
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2909 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7560 %
Double Excitation Contribution : 10.2440 %
||T1||/||T2|| : 2.9600
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 | 64 | | 0.536336 |
| 2 3 | 2 1 | 65 | | 0.340799 |
| 3 2 | 1 1 | 33 | | 0.536336 |
| 3 2 | 2 1 | 34 | | 0.340799 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.065002 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.065002 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9034
Printed all single excitations greater than 0.189479
Printed all double excitations greater than 0.064012
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3255 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9025 %
Double Excitation Contribution : 10.0975 %
||T1||/||T2|| : 2.9839
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 | 64 | | 0.538821 |
| 2 3 | 2 1 | 65 | | 0.339644 |
| 3 2 | 1 1 | 33 | | -0.538821 |
| 3 2 | 2 1 | 34 | | -0.339644 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.064810 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.064810 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9054
Printed all single excitations greater than 0.189634
Printed all double excitations greater than 0.063553
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3252 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7621 %
Double Excitation Contribution : 10.2379 %
||T1||/||T2|| : 2.9610
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 | 64 | | -0.379551 |
| 2 3 | 2 1 | 65 | | 0.520028 |
| 3 2 | 1 1 | 33 | | -0.379696 |
| 3 2 | 2 1 | 34 | | 0.520228 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.018133 |
| 4 1 1 1 | 15 6 1 2 | 15 62 | 23705 | 0.014204 |
| 4 1 1 1 | 5 6 2 2 | 21 62 | 23711 | -0.017909 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | -0.030802 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.035098 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.061801 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.019758 |
| 4 1 1 1 | 1 11 1 2 | 1 67 | 24161 | 0.018748 |
| 4 1 1 1 | 5 11 1 2 | 5 67 | 24165 | -0.014951 |
| 4 1 1 1 | 16 11 2 2 | 32 67 | 24192 | 0.016902 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | 0.013276 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | 0.024275 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.025334 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.047297 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | -0.013372 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.033717 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | -0.033733 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.046098 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | 0.042908 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | -0.028832 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.033913 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.056349 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.018396 |
| 3 1 2 1 | 4 11 1 2 | 36 67 | 24196 | -0.013194 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | 23581 | 0.016481 |
| 2 1 3 1 | 19 4 1 2 | 82 60 | 23584 | -0.021745 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | -0.016668 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | -0.025390 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | -0.028822 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | 23594 | 0.014243 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.020510 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | 0.023852 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.023251 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.043504 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.028627 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | -0.027936 |
| 2 1 3 1 | 2 6 1 2 | 65 62 | 23755 | -0.021531 |
| 2 1 3 1 | 3 6 1 2 | 66 62 | 23756 | -0.015986 |
| 2 1 3 1 | 5 6 1 2 | 68 62 | 23758 | 0.029619 |
| 2 1 3 1 | 7 6 1 2 | 70 62 | 23760 | 0.021896 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | 23762 | 0.036219 |
| 2 1 3 1 | 10 6 1 2 | 73 62 | 23763 | 0.014848 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | 0.037844 |
| 2 1 3 1 | 15 6 1 2 | 78 62 | 23768 | -0.023161 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.027040 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | -0.026136 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.039709 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | 0.034597 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | 28975 | 0.016475 |
| 4 2 1 2 | 8 6 2 1 | 24 118 | 28978 | -0.021737 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | -0.016662 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | -0.025380 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | -0.028811 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | 0.024266 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.025324 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.047279 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | -0.013367 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.033704 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | -0.033720 |
| 4 2 1 2 | 7 8 1 1 | 7 120 | 29149 | -0.021523 |
| 4 2 1 2 | 8 8 1 1 | 8 120 | 29150 | -0.015980 |
| 4 2 1 2 | 10 8 1 1 | 10 120 | 29152 | 0.029608 |
| 4 2 1 2 | 12 8 1 1 | 12 120 | 29154 | 0.021887 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | 29156 | 0.036205 |
| 4 2 1 2 | 15 8 1 1 | 15 120 | 29157 | 0.014842 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | 0.037829 |
| 4 2 1 2 | 4 8 2 1 | 20 120 | 29162 | -0.023152 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | -0.027029 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | -0.026125 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.035085 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.061777 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.019751 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.046081 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | 0.042892 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | 28988 | 0.014237 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | 0.020503 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.018126 |
| 3 2 2 2 | 19 7 1 1 | 51 119 | 29099 | 0.014198 |
| 3 2 2 2 | 25 7 1 1 | 57 119 | 29105 | -0.017902 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.028821 |
| 3 2 2 2 | 5 12 1 1 | 37 124 | 29555 | 0.016896 |
| 3 2 2 2 | 9 12 1 1 | 41 124 | 29559 | -0.013189 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | 0.013270 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | 0.023842 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.023242 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.043487 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.028616 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | -0.027925 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.033900 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.056327 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.018389 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.039694 |
| 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | 0.034584 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.030790 |
| 2 2 3 2 | 5 12 1 1 | 68 124 | 29586 | 0.018741 |
| 2 2 3 2 | 9 12 1 1 | 72 124 | 29590 | -0.014945 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9549
Printed all single excitations greater than 0.189486
Printed all double excitations greater than 0.012799
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= 0.269206
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.268191 7.297857
2 0.269450 7.332118
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= 0.269450
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.268189 7.297785
2 0.269450 7.332110
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 -107.020447012791465
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2978 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0981 %
Double Excitation Contribution : 9.9019 %
||T1||/||T2|| : 3.0165
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 | 64 | | 0.537367 |
| 2 3 | 2 1 | 65 | | 0.341316 |
| 3 2 | 1 1 | 33 | | 0.537367 |
| 3 2 | 2 1 | 34 | | 0.341316 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.063476 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.063476 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9048
Printed all single excitations greater than 0.189840
Printed all double excitations greater than 0.062935
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3321 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2548 %
Double Excitation Contribution : 9.7452 %
||T1||/||T2|| : 3.0433
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 | 64 | | 0.539864 |
| 2 3 | 2 1 | 65 | | 0.340162 |
| 3 2 | 1 1 | 33 | | -0.539864 |
| 3 2 | 2 1 | 34 | | -0.340162 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.063236 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.063236 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9068
Printed all single excitations greater than 0.190005
Printed all double excitations greater than 0.062435
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.268189
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.268190 7.297833
Converged root to diff. -0.000002 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -107.021706673430700
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2978 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0981 %
Double Excitation Contribution : 9.9019 %
||T1||/||T2|| : 3.0165
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 | 64 | | 0.537367 |
| 2 3 | 2 1 | 65 | | 0.341316 |
| 3 2 | 1 1 | 33 | | 0.537367 |
| 3 2 | 2 1 | 34 | | 0.341316 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.063476 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.063476 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9048
Printed all single excitations greater than 0.189840
Printed all double excitations greater than 0.062935
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 68718
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= 0.346460
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2665237610 7.2524804612
2 0.2690882667 7.3222642107
3 0.3424575423 9.3187437587
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.023373336300821
@@ 4 2 -107.020808830615408
@@ 4 3 -106.947439555002560
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2525 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3947 %
Double Excitation Contribution (+/-): 0.9807 % / 2.6245 %
||T1||/||T2|| : 5.1708
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 | 64 | | 0.549747 |
| 2 3 | 2 1 | 65 | | 0.354050 |
| 2 3 | 3 1 | 66 | | 0.197438 |
| 3 2 | 1 1 | 33 | | 0.549749 |
| 3 2 | 2 1 | 34 | | 0.354048 |
| 3 2 | 3 1 | 35 | | 0.197438 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.011528 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.013669 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | 0.010117 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.011438 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.020343 |
| 4 1 1 1 | 15 9 1 2 | 15 65 | (-) 23987 | 0.009444 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | -0.007620 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | 0.009456 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.016697 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | 0.018337 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.033018 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.010307 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.024432 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.022822 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.015667 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | -0.013724 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | 0.009236 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.010620 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | -0.012694 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.018255 |
| 3 1 2 1 | 14 9 1 2 | 46 65 | (-) 24018 | 0.007881 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | (+) 23581 | -0.011345 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | (-) 23581 | 0.011790 |
| 2 1 3 1 | 17 4 1 2 | 80 60 | (+) 23582 | -0.008387 |
| 2 1 3 1 | 17 4 1 2 | 80 60 | (-) 23582 | 0.008730 |
| 2 1 3 1 | 19 4 1 2 | 82 60 | (+) 23584 | 0.015031 |
| 2 1 3 1 | 19 4 1 2 | 82 60 | (-) 23584 | -0.015988 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | 0.011102 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | -0.011843 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | 0.017757 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | -0.019310 |
| 2 1 3 1 | 24 4 1 2 | 87 60 | (-) 23589 | -0.007852 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | 0.018049 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | -0.020201 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | (+) 23594 | -0.010599 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | (-) 23594 | 0.012058 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | -0.012069 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | 0.014265 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.015691 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | 0.017139 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.024122 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.030039 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.009385 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.018091 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.020996 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.015708 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.018451 |
| 2 1 3 1 | 5 6 1 2 | 68 62 | (+) 23758 | 0.009237 |
| 2 1 3 1 | 5 6 1 2 | 68 62 | (-) 23758 | -0.010354 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | (+) 23762 | 0.011639 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | (-) 23762 | -0.012925 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | 0.011043 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.012595 |
| 2 1 3 1 | 15 6 1 2 | 78 62 | (+) 23768 | -0.007910 |
| 2 1 3 1 | 15 6 1 2 | 78 62 | (-) 23768 | 0.008852 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.008878 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | -0.007809 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | 0.009194 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.011386 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.013571 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | (+) 23850 | 0.009034 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | -0.010787 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | (+) 28975 | -0.011345 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | (-) 28975 | 0.011790 |
| 4 2 1 2 | 6 6 2 1 | 22 118 | (+) 28976 | -0.008387 |
| 4 2 1 2 | 6 6 2 1 | 22 118 | (-) 28976 | 0.008730 |
| 4 2 1 2 | 8 6 2 1 | 24 118 | (+) 28978 | 0.015031 |
| 4 2 1 2 | 8 6 2 1 | 24 118 | (-) 28978 | -0.015988 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | 0.011102 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | -0.011843 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | 0.017757 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | -0.019310 |
| 4 2 1 2 | 13 6 2 1 | 29 118 | (-) 28983 | -0.007852 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | 0.018049 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | -0.020201 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.016697 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | 0.018337 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.033018 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.010307 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.024432 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.022822 |
| 4 2 1 2 | 10 8 1 1 | 10 120 | (+) 29152 | 0.009237 |
| 4 2 1 2 | 10 8 1 1 | 10 120 | (-) 29152 | -0.010354 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | (+) 29156 | 0.011639 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | (-) 29156 | -0.012925 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | 0.011043 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | -0.012595 |
| 4 2 1 2 | 4 8 2 1 | 20 120 | (+) 29162 | -0.007910 |
| 4 2 1 2 | 4 8 2 1 | 20 120 | (-) 29162 | 0.008852 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.008878 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | -0.007809 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | 0.009194 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.011438 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.020343 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.015667 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | -0.013724 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | (+) 28988 | -0.010599 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | (-) 28988 | 0.012058 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.012069 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.014265 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.011528 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.013669 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | 0.009236 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.024122 |
| 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.012694 |
| 3 2 2 2 | 19 10 1 1 | 51 122 | (-) 29381 | 0.007881 |
| 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | -0.015708 |
| 3 2 2 2 | 28 21 1 1 | 60 133 | (+) 30424 | -0.009034 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | 0.009456 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.015691 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | 0.017139 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.030039 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.009385 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.020996 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.018451 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.010620 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.018255 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.013571 |
| 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | -0.010787 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.010117 |
| 2 2 3 2 | 19 10 1 1 | 82 122 | (-) 29412 | 0.009444 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | -0.007620 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.018091 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.011386 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.196362
Printed all double excitations greater than 0.007595
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3223 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2877 %
Double Excitation Contribution (+/-): 1.0163 % / 2.6960 %
||T1||/||T2|| : 5.0929
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 | 64 | | 0.557504 |
| 2 3 | 2 1 | 65 | | 0.351098 |
| 3 2 | 1 1 | 33 | | -0.557503 |
| 3 2 | 2 1 | 34 | | -0.351098 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.011682 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.013853 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | -0.010735 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | -0.011826 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.020615 |
| 4 1 1 1 | 15 9 1 2 | 15 65 | (-) 23987 | -0.009707 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | -0.009599 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | -0.017382 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.018960 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.033854 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | 0.010592 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.024932 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | 0.023220 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.015714 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | 0.013679 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | -0.009249 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | -0.010660 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.013005 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.018240 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | (+) 23581 | 0.011571 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | (-) 23581 | -0.012016 |
| 2 1 3 1 | 17 4 1 2 | 80 60 | (+) 23582 | 0.008551 |
| 2 1 3 1 | 17 4 1 2 | 80 60 | (-) 23582 | -0.008890 |
| 2 1 3 1 | 19 4 1 2 | 82 60 | (+) 23584 | -0.015308 |
| 2 1 3 1 | 19 4 1 2 | 82 60 | (-) 23584 | 0.016268 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | -0.011304 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | 0.012047 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | -0.018054 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | 0.019617 |
| 2 1 3 1 | 24 4 1 2 | 87 60 | (-) 23589 | 0.007970 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.018341 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.020518 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | (+) 23594 | 0.010744 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | (-) 23594 | -0.012226 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.012251 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.014478 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | -0.015994 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.017474 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.025009 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.030594 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | 0.009562 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.018757 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.021336 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | -0.016175 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | 0.018694 |
| 2 1 3 1 | 5 6 1 2 | 68 62 | (+) 23758 | -0.009228 |
| 2 1 3 1 | 5 6 1 2 | 68 62 | (-) 23758 | 0.010329 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | (+) 23762 | -0.011608 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | (-) 23762 | 0.012867 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | -0.010984 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | 0.012518 |
| 2 1 3 1 | 15 6 1 2 | 78 62 | (+) 23768 | 0.007861 |
| 2 1 3 1 | 15 6 1 2 | 78 62 | (-) 23768 | -0.008794 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | -0.008810 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | 0.007741 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | -0.009112 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.011717 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.013523 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | (+) 23850 | -0.009141 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | 0.010644 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | (+) 28975 | -0.011571 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | (-) 28975 | 0.012016 |
| 4 2 1 2 | 6 6 2 1 | 22 118 | (+) 28976 | -0.008551 |
| 4 2 1 2 | 6 6 2 1 | 22 118 | (-) 28976 | 0.008890 |
| 4 2 1 2 | 8 6 2 1 | 24 118 | (+) 28978 | 0.015308 |
| 4 2 1 2 | 8 6 2 1 | 24 118 | (-) 28978 | -0.016268 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | 0.011304 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | -0.012047 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | 0.018054 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | -0.019617 |
| 4 2 1 2 | 13 6 2 1 | 29 118 | (-) 28983 | -0.007970 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | 0.018341 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | -0.020518 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.017382 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | 0.018960 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.033854 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.010592 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.024932 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.023220 |
| 4 2 1 2 | 10 8 1 1 | 10 120 | (+) 29152 | 0.009228 |
| 4 2 1 2 | 10 8 1 1 | 10 120 | (-) 29152 | -0.010329 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | (+) 29156 | 0.011608 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | (-) 29156 | -0.012867 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | 0.010984 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | -0.012518 |
| 4 2 1 2 | 4 8 2 1 | 20 120 | (+) 29162 | -0.007861 |
| 4 2 1 2 | 4 8 2 1 | 20 120 | (-) 29162 | 0.008794 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.008810 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | -0.007741 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | 0.009112 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.011826 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.020615 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.015714 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | -0.013679 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | (+) 28988 | -0.010744 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | (-) 28988 | 0.012226 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.012251 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.014478 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.011682 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.013853 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | 0.009249 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.025009 |
| 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.013005 |
| 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | -0.016175 |
| 3 2 2 2 | 28 21 1 1 | 60 133 | (+) 30424 | -0.009141 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | 0.009599 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.015994 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | 0.017474 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.030594 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.009562 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.021336 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.018694 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.010660 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.018240 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.013523 |
| 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | -0.010644 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.010735 |
| 2 2 3 2 | 19 10 1 1 | 82 122 | (-) 29412 | 0.009707 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.018757 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.011717 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9467
Printed all single excitations greater than 0.196253
Printed all double excitations greater than 0.007707
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3187 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0292 %
Double Excitation Contribution (+/-): 1.2466 % / 2.7243 %
||T1||/||T2|| : 4.9177
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 | 64 | | -0.398834 |
| 2 3 | 2 1 | 65 | | 0.531764 |
| 3 2 | 1 1 | 33 | | -0.399289 |
| 3 2 | 2 1 | 34 | | 0.532393 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.007978 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.009543 |
| 4 1 1 1 | 5 6 2 2 | 21 62 | (-) 23711 | 0.009161 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | 0.016220 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.017219 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.031511 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.009814 |
| 4 1 1 1 | 1 11 1 2 | 1 67 | (-) 24161 | -0.009535 |
| 4 1 1 1 | 16 11 2 2 | 32 67 | (-) 24192 | -0.008574 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | -0.012590 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.013850 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.025023 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.017843 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | 0.017725 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.023475 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | -0.021960 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | 0.015799 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.015876 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | -0.025254 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.028645 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.008913 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | (+) 23581 | 0.008793 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | (-) 23581 | -0.008673 |
| 2 1 3 1 | 19 4 1 2 | 82 60 | (+) 23584 | -0.011109 |
| 2 1 3 1 | 19 4 1 2 | 82 60 | (-) 23584 | 0.011456 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | -0.008502 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | 0.008758 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | -0.012496 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | 0.013370 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.013763 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.015167 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.009216 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.010787 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | -0.011957 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.027042 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.013394 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.022925 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.023129 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | -0.010242 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.014097 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.015239 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | -0.012682 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | 0.014683 |
| 2 1 3 1 | 2 6 1 2 | 65 62 | (+) 23755 | -0.010605 |
| 2 1 3 1 | 2 6 1 2 | 65 62 | (-) 23755 | 0.011096 |
| 2 1 3 1 | 3 6 1 2 | 66 62 | (-) 23756 | 0.008295 |
| 2 1 3 1 | 5 6 1 2 | 68 62 | (+) 23758 | 0.014171 |
| 2 1 3 1 | 5 6 1 2 | 68 62 | (-) 23758 | -0.015224 |
| 2 1 3 1 | 7 6 1 2 | 70 62 | (+) 23760 | 0.010266 |
| 2 1 3 1 | 7 6 1 2 | 70 62 | (-) 23760 | -0.011290 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | (+) 23762 | 0.016828 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | (-) 23762 | -0.018609 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | 0.017187 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.019396 |
| 2 1 3 1 | 15 6 1 2 | 78 62 | (+) 23768 | -0.010371 |
| 2 1 3 1 | 15 6 1 2 | 78 62 | (-) 23768 | 0.011869 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | -0.011670 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.013847 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | -0.011268 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | 0.013383 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.017199 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.020145 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | (+) 23850 | 0.015056 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | -0.017707 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | (+) 28975 | 0.008783 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | (-) 28975 | -0.008663 |
| 4 2 1 2 | 8 6 2 1 | 24 118 | (+) 28978 | -0.011097 |
| 4 2 1 2 | 8 6 2 1 | 24 118 | (-) 28978 | 0.011443 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | -0.008492 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | 0.008748 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | -0.012482 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | 0.013355 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | -0.013747 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | 0.015150 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | -0.012575 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.013835 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.024995 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.017822 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | 0.017705 |
| 4 2 1 2 | 7 8 1 1 | 7 120 | (+) 29149 | -0.010592 |
| 4 2 1 2 | 7 8 1 1 | 7 120 | (-) 29149 | 0.011083 |
| 4 2 1 2 | 8 8 1 1 | 8 120 | (-) 29150 | 0.008286 |
| 4 2 1 2 | 10 8 1 1 | 10 120 | (+) 29152 | 0.014154 |
| 4 2 1 2 | 10 8 1 1 | 10 120 | (-) 29152 | -0.015206 |
| 4 2 1 2 | 12 8 1 1 | 12 120 | (+) 29154 | 0.010254 |
| 4 2 1 2 | 12 8 1 1 | 12 120 | (-) 29154 | -0.011277 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | (+) 29156 | 0.016808 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | (-) 29156 | -0.018587 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | 0.017167 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | -0.019373 |
| 4 2 1 2 | 4 8 2 1 | 20 120 | (+) 29162 | -0.010358 |
| 4 2 1 2 | 4 8 2 1 | 20 120 | (-) 29162 | 0.011855 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | -0.011656 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.013830 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | -0.011254 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | 0.013367 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.017198 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.031473 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.009802 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.023447 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | -0.021934 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | 0.009205 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | -0.010774 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.009532 |
| 3 2 2 2 | 25 7 1 1 | 57 119 | (-) 29105 | 0.009150 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.027010 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | 0.015780 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.022899 |
| 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.025223 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | 0.010230 |
| 3 2 2 2 | 5 12 1 1 | 37 124 | (-) 29555 | -0.008564 |
| 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | 0.012667 |
| 3 2 2 2 | 28 21 1 1 | 60 133 | (+) 30424 | -0.015038 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | -0.011943 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.013379 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.023103 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.015221 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | 0.014666 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.015857 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.028611 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.008902 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.020121 |
| 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | -0.017686 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.016201 |
| 2 2 3 2 | 5 12 1 1 | 68 124 | (-) 29586 | -0.009524 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.014081 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.017179 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9571
Printed all single excitations greater than 0.195989
Printed all double excitations greater than 0.007971
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= 0.342458
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.266546 7.253084
2 0.269113 7.322940
3 0.342486 9.319528
Converged root to diff. -0.000029 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -106.947410717888872
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2531 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4028 %
Double Excitation Contribution (+/-): 0.9783 % / 2.6189 %
||T1||/||T2|| : 5.1768
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 | 64 | | 0.549759 |
| 2 3 | 2 1 | 65 | | 0.354098 |
| 2 3 | 3 1 | 66 | | 0.197419 |
| 3 2 | 1 1 | 33 | | 0.549761 |
| 3 2 | 2 1 | 34 | | 0.354097 |
| 3 2 | 3 1 | 35 | | 0.197419 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.011522 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.013663 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | 0.010099 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.011420 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.020318 |
| 4 1 1 1 | 15 9 1 2 | 15 65 | (-) 23987 | 0.009437 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | -0.007617 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | 0.009452 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.016659 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | 0.018300 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.032970 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.010292 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.024413 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.022812 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.015659 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | -0.013720 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | 0.009218 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.010600 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | -0.012673 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.018230 |
| 3 1 2 1 | 14 9 1 2 | 46 65 | (-) 24018 | 0.007875 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | (+) 23581 | -0.011317 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | (-) 23581 | 0.011761 |
| 2 1 3 1 | 17 4 1 2 | 80 60 | (+) 23582 | -0.008368 |
| 2 1 3 1 | 17 4 1 2 | 80 60 | (-) 23582 | 0.008711 |
| 2 1 3 1 | 19 4 1 2 | 82 60 | (+) 23584 | 0.014999 |
| 2 1 3 1 | 19 4 1 2 | 82 60 | (-) 23584 | -0.015959 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | 0.011081 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | -0.011821 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | 0.017728 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | -0.019284 |
| 2 1 3 1 | 24 4 1 2 | 87 60 | (-) 23589 | -0.007841 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | 0.018026 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | -0.020178 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | (+) 23594 | -0.010588 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | (-) 23594 | 0.012048 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | -0.012060 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | 0.014256 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.015653 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | 0.017103 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.024071 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.029987 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.009371 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.018070 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.020977 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.015698 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.018441 |
| 2 1 3 1 | 5 6 1 2 | 68 62 | (+) 23758 | 0.009223 |
| 2 1 3 1 | 5 6 1 2 | 68 62 | (-) 23758 | -0.010339 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | (+) 23762 | 0.011626 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | (-) 23762 | -0.012913 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | 0.011034 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.012585 |
| 2 1 3 1 | 15 6 1 2 | 78 62 | (+) 23768 | -0.007905 |
| 2 1 3 1 | 15 6 1 2 | 78 62 | (-) 23768 | 0.008846 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.008874 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | -0.007807 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | 0.009191 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.011375 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.013561 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | (+) 23850 | 0.009030 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | -0.010782 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | (+) 28975 | -0.011316 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | (-) 28975 | 0.011761 |
| 4 2 1 2 | 6 6 2 1 | 22 118 | (+) 28976 | -0.008368 |
| 4 2 1 2 | 6 6 2 1 | 22 118 | (-) 28976 | 0.008711 |
| 4 2 1 2 | 8 6 2 1 | 24 118 | (+) 28978 | 0.014999 |
| 4 2 1 2 | 8 6 2 1 | 24 118 | (-) 28978 | -0.015959 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | 0.011081 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | -0.011821 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | 0.017728 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | -0.019283 |
| 4 2 1 2 | 13 6 2 1 | 29 118 | (-) 28983 | -0.007841 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | 0.018026 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | -0.020178 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.016659 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | 0.018300 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.032970 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.010292 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.024413 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.022812 |
| 4 2 1 2 | 10 8 1 1 | 10 120 | (+) 29152 | 0.009223 |
| 4 2 1 2 | 10 8 1 1 | 10 120 | (-) 29152 | -0.010339 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | (+) 29156 | 0.011626 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | (-) 29156 | -0.012913 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | 0.011034 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | -0.012585 |
| 4 2 1 2 | 4 8 2 1 | 20 120 | (+) 29162 | -0.007905 |
| 4 2 1 2 | 4 8 2 1 | 20 120 | (-) 29162 | 0.008846 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.008874 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | -0.007807 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | 0.009191 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.011420 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.020318 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.015659 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | -0.013720 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | (+) 28988 | -0.010588 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | (-) 28988 | 0.012048 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.012060 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.014256 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.011522 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.013663 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | 0.009218 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.024071 |
| 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.012673 |
| 3 2 2 2 | 19 10 1 1 | 51 122 | (-) 29381 | 0.007875 |
| 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | -0.015698 |
| 3 2 2 2 | 28 21 1 1 | 60 133 | (+) 30424 | -0.009030 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | 0.009452 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.015653 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | 0.017103 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.029987 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.009371 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.020977 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.018441 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.010600 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.018230 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.013561 |
| 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | -0.010782 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.010099 |
| 2 2 3 2 | 19 10 1 1 | 82 122 | (-) 29412 | 0.009437 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | -0.007617 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.018070 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.011375 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.196370
Printed all double excitations greater than 0.007586
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3229 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2959 %
Double Excitation Contribution (+/-): 1.0138 % / 2.6903 %
||T1||/||T2|| : 5.0987
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 | 64 | | 0.557541 |
| 2 3 | 2 1 | 65 | | 0.351109 |
| 3 2 | 1 1 | 33 | | -0.557542 |
| 3 2 | 2 1 | 34 | | -0.351109 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.011676 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.013847 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | -0.010717 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | -0.011808 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.020590 |
| 4 1 1 1 | 15 9 1 2 | 15 65 | (-) 23987 | -0.009701 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | -0.009595 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | -0.017346 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.018925 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.033804 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | 0.010577 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.024913 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | 0.023210 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.015703 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | 0.013674 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | -0.009229 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | -0.010641 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.012982 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.018214 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | (+) 23581 | 0.011542 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | (-) 23581 | -0.011986 |
| 2 1 3 1 | 17 4 1 2 | 80 60 | (+) 23582 | 0.008531 |
| 2 1 3 1 | 17 4 1 2 | 80 60 | (-) 23582 | -0.008871 |
| 2 1 3 1 | 19 4 1 2 | 82 60 | (+) 23584 | -0.015279 |
| 2 1 3 1 | 19 4 1 2 | 82 60 | (-) 23584 | 0.016239 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | -0.011283 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | 0.012027 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | -0.018029 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | 0.019592 |
| 2 1 3 1 | 24 4 1 2 | 87 60 | (-) 23589 | 0.007961 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.018320 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.020497 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | (+) 23594 | 0.010734 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | (-) 23594 | -0.012215 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.012243 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.014469 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | -0.015955 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.017437 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.024961 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.030544 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | 0.009547 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.018736 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.021317 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | -0.016165 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | 0.018685 |
| 2 1 3 1 | 5 6 1 2 | 68 62 | (+) 23758 | -0.009213 |
| 2 1 3 1 | 5 6 1 2 | 68 62 | (-) 23758 | 0.010314 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | (+) 23762 | -0.011594 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | (-) 23762 | 0.012853 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | -0.010974 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | 0.012507 |
| 2 1 3 1 | 15 6 1 2 | 78 62 | (+) 23768 | 0.007855 |
| 2 1 3 1 | 15 6 1 2 | 78 62 | (-) 23768 | -0.008788 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | -0.008805 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | 0.007738 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | -0.009109 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.011705 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.013513 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | (+) 23850 | -0.009136 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | 0.010640 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | (+) 28975 | -0.011542 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | (-) 28975 | 0.011986 |
| 4 2 1 2 | 6 6 2 1 | 22 118 | (+) 28976 | -0.008531 |
| 4 2 1 2 | 6 6 2 1 | 22 118 | (-) 28976 | 0.008871 |
| 4 2 1 2 | 8 6 2 1 | 24 118 | (+) 28978 | 0.015279 |
| 4 2 1 2 | 8 6 2 1 | 24 118 | (-) 28978 | -0.016239 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | 0.011283 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | -0.012027 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | 0.018029 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | -0.019592 |
| 4 2 1 2 | 13 6 2 1 | 29 118 | (-) 28983 | -0.007961 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | 0.018320 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | -0.020497 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.017346 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | 0.018925 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.033804 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.010577 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.024913 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.023210 |
| 4 2 1 2 | 10 8 1 1 | 10 120 | (+) 29152 | 0.009213 |
| 4 2 1 2 | 10 8 1 1 | 10 120 | (-) 29152 | -0.010314 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | (+) 29156 | 0.011594 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | (-) 29156 | -0.012853 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | 0.010974 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | -0.012507 |
| 4 2 1 2 | 4 8 2 1 | 20 120 | (+) 29162 | -0.007855 |
| 4 2 1 2 | 4 8 2 1 | 20 120 | (-) 29162 | 0.008788 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.008805 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | -0.007738 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | 0.009109 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.011808 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.020590 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.015703 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | -0.013674 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | (+) 28988 | -0.010734 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | (-) 28988 | 0.012215 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.012243 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.014469 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.011676 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.013847 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | 0.009229 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.024961 |
| 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.012982 |
| 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | -0.016165 |
| 3 2 2 2 | 28 21 1 1 | 60 133 | (+) 30424 | -0.009136 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | 0.009595 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.015955 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | 0.017437 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.030544 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.009547 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.021317 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.018685 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.010641 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.018214 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.013513 |
| 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | -0.010640 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.010717 |
| 2 2 3 2 | 19 10 1 1 | 82 122 | (-) 29412 | 0.009701 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.018736 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.011705 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9467
Printed all single excitations greater than 0.196261
Printed all double excitations greater than 0.007698
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3195 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0390 %
Double Excitation Contribution (+/-): 1.2431 % / 2.7178 %
||T1||/||T2|| : 4.9241
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 | 64 | | -0.398893 |
| 2 3 | 2 1 | 65 | | 0.531773 |
| 3 2 | 1 1 | 33 | | -0.399347 |
| 3 2 | 2 1 | 34 | | 0.532401 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.007975 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.009539 |
| 4 1 1 1 | 5 6 2 2 | 21 62 | (-) 23711 | 0.009156 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | 0.016188 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.017186 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.031464 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.009799 |
| 4 1 1 1 | 1 11 1 2 | 1 67 | (-) 24161 | -0.009524 |
| 4 1 1 1 | 16 11 2 2 | 32 67 | (-) 24192 | -0.008562 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | -0.012559 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.013823 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.024979 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.017829 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | 0.017718 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.023456 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | -0.021949 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | 0.015766 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.015843 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | -0.025208 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.028598 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.008899 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | (+) 23581 | 0.008768 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | (-) 23581 | -0.008649 |
| 2 1 3 1 | 19 4 1 2 | 82 60 | (+) 23584 | -0.011086 |
| 2 1 3 1 | 19 4 1 2 | 82 60 | (-) 23584 | 0.011433 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | -0.008485 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | 0.008741 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | -0.012478 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | 0.013351 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.013746 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.015151 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.009209 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.010780 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | -0.011924 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.026978 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.013364 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.022884 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.023086 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | -0.010224 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.014085 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.015223 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | -0.012676 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | 0.014675 |
| 2 1 3 1 | 2 6 1 2 | 65 62 | (+) 23755 | -0.010580 |
| 2 1 3 1 | 2 6 1 2 | 65 62 | (-) 23755 | 0.011071 |
| 2 1 3 1 | 3 6 1 2 | 66 62 | (-) 23756 | 0.008279 |
| 2 1 3 1 | 5 6 1 2 | 68 62 | (+) 23758 | 0.014146 |
| 2 1 3 1 | 5 6 1 2 | 68 62 | (-) 23758 | -0.015198 |
| 2 1 3 1 | 7 6 1 2 | 70 62 | (+) 23760 | 0.010247 |
| 2 1 3 1 | 7 6 1 2 | 70 62 | (-) 23760 | -0.011272 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | (+) 23762 | 0.016806 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | (-) 23762 | -0.018584 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | 0.017169 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.019377 |
| 2 1 3 1 | 15 6 1 2 | 78 62 | (+) 23768 | -0.010361 |
| 2 1 3 1 | 15 6 1 2 | 78 62 | (-) 23768 | 0.011859 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | -0.011661 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.013837 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | -0.011262 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | 0.013377 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.017181 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.020127 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | (+) 23850 | 0.015046 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | -0.017697 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | (+) 28975 | 0.008758 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | (-) 28975 | -0.008639 |
| 4 2 1 2 | 8 6 2 1 | 24 118 | (+) 28978 | -0.011073 |
| 4 2 1 2 | 8 6 2 1 | 24 118 | (-) 28978 | 0.011420 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | -0.008475 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | 0.008731 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | -0.012464 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | 0.013336 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | -0.013731 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | 0.015134 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | -0.012545 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.013808 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.024951 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.017809 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | 0.017698 |
| 4 2 1 2 | 7 8 1 1 | 7 120 | (+) 29149 | -0.010568 |
| 4 2 1 2 | 7 8 1 1 | 7 120 | (-) 29149 | 0.011058 |
| 4 2 1 2 | 8 8 1 1 | 8 120 | (-) 29150 | 0.008269 |
| 4 2 1 2 | 10 8 1 1 | 10 120 | (+) 29152 | 0.014129 |
| 4 2 1 2 | 10 8 1 1 | 10 120 | (-) 29152 | -0.015180 |
| 4 2 1 2 | 12 8 1 1 | 12 120 | (+) 29154 | 0.010235 |
| 4 2 1 2 | 12 8 1 1 | 12 120 | (-) 29154 | -0.011258 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | (+) 29156 | 0.016786 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | (-) 29156 | -0.018562 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | 0.017148 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | -0.019354 |
| 4 2 1 2 | 4 8 2 1 | 20 120 | (+) 29162 | -0.010349 |
| 4 2 1 2 | 4 8 2 1 | 20 120 | (-) 29162 | 0.011845 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | -0.011647 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.013820 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | -0.011249 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | 0.013361 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.017165 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.031426 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.009787 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.023429 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | -0.021923 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | 0.009198 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | -0.010767 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.007966 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.009528 |
| 3 2 2 2 | 25 7 1 1 | 57 119 | (-) 29105 | 0.009145 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.026947 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | 0.015747 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.022858 |
| 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.025178 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | 0.010212 |
| 3 2 2 2 | 5 12 1 1 | 37 124 | (-) 29555 | -0.008552 |
| 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | 0.012661 |
| 3 2 2 2 | 28 21 1 1 | 60 133 | (+) 30424 | -0.015029 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | -0.011910 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.013349 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.023059 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.015206 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | 0.014658 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.015824 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.028565 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.008888 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.020104 |
| 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | -0.017676 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.016169 |
| 2 2 3 2 | 5 12 1 1 | 68 124 | (-) 29586 | -0.009513 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.014069 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.017160 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9571
Printed all single excitations greater than 0.195999
Printed all double excitations greater than 0.007961
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= 0.269113
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.266737 7.258292
2 0.269344 7.329231
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= 0.269344
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.266740 7.258364
2 0.269347 7.329303
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 -107.020550149111429
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2584 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5466 %
Double Excitation Contribution (+/-): 0.9345 % / 2.5189 %
||T1||/||T2|| : 5.2874
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 | 64 | | 0.550061 |
| 2 3 | 2 1 | 65 | | 0.354251 |
| 2 3 | 3 1 | 66 | | 0.198037 |
| 3 2 | 1 1 | 33 | | 0.550061 |
| 3 2 | 2 1 | 34 | | 0.354251 |
| 3 2 | 3 1 | 35 | | 0.198037 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 13 4 2 2 | 29 60 | (-) 23531 | -0.007460 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.011454 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.013594 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | 0.009719 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.011066 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.019837 |
| 4 1 1 1 | 15 9 1 2 | 15 65 | (-) 23987 | 0.009303 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | -0.007577 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | 0.009416 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.016007 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | 0.017676 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.032121 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.010014 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.024078 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.022682 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.015462 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | -0.013648 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | 0.008782 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.010206 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | -0.012243 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.017702 |
| 3 1 2 1 | 14 9 1 2 | 46 65 | (-) 24018 | 0.007737 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | (+) 23581 | -0.010668 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | (-) 23581 | 0.011206 |
| 2 1 3 1 | 17 4 1 2 | 80 60 | (+) 23582 | -0.007930 |
| 2 1 3 1 | 17 4 1 2 | 80 60 | (-) 23582 | 0.008335 |
| 2 1 3 1 | 19 4 1 2 | 82 60 | (+) 23584 | 0.014388 |
| 2 1 3 1 | 19 4 1 2 | 82 60 | (-) 23584 | -0.015417 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | 0.010654 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | -0.011433 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | 0.017222 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | -0.018821 |
| 2 1 3 1 | 24 4 1 2 | 87 60 | (-) 23589 | -0.007651 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | 0.017645 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | -0.019815 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | (+) 23594 | -0.010422 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | (-) 23594 | 0.011887 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | -0.011933 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | 0.014128 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.014896 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | 0.016389 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.023201 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.029040 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.009059 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.017704 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.020608 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.015562 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.018307 |
| 2 1 3 1 | 5 6 1 2 | 68 62 | (+) 23758 | 0.008873 |
| 2 1 3 1 | 5 6 1 2 | 68 62 | (-) 23758 | -0.010035 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | (+) 23762 | 0.011327 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | (-) 23762 | -0.012646 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | 0.010822 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.012384 |
| 2 1 3 1 | 15 6 1 2 | 78 62 | (+) 23768 | -0.007796 |
| 2 1 3 1 | 15 6 1 2 | 78 62 | (-) 23768 | 0.008743 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.008805 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | -0.007761 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | 0.009145 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.011165 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.013345 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | (+) 23850 | 0.008955 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | -0.010710 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | (+) 28975 | -0.010668 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | (-) 28975 | 0.011206 |
| 4 2 1 2 | 6 6 2 1 | 22 118 | (+) 28976 | -0.007930 |
| 4 2 1 2 | 6 6 2 1 | 22 118 | (-) 28976 | 0.008335 |
| 4 2 1 2 | 8 6 2 1 | 24 118 | (+) 28978 | 0.014388 |
| 4 2 1 2 | 8 6 2 1 | 24 118 | (-) 28978 | -0.015417 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | 0.010654 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | -0.011433 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | 0.017222 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | -0.018821 |
| 4 2 1 2 | 13 6 2 1 | 29 118 | (-) 28983 | -0.007651 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | 0.017645 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | -0.019815 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.016007 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | 0.017676 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.032120 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.010014 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.024078 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.022682 |
| 4 2 1 2 | 10 8 1 1 | 10 120 | (+) 29152 | 0.008873 |
| 4 2 1 2 | 10 8 1 1 | 10 120 | (-) 29152 | -0.010035 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | (+) 29156 | 0.011327 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | (-) 29156 | -0.012646 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | 0.010822 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | -0.012384 |
| 4 2 1 2 | 4 8 2 1 | 20 120 | (+) 29162 | -0.007796 |
| 4 2 1 2 | 4 8 2 1 | 20 120 | (-) 29162 | 0.008743 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.008805 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | -0.007761 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | 0.009145 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.011066 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.019837 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.015462 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | -0.013648 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | (+) 28988 | -0.010422 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | (-) 28988 | 0.011887 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.011933 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.014128 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.011454 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.013594 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | 0.008782 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.023201 |
| 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.012243 |
| 3 2 2 2 | 19 10 1 1 | 51 122 | (-) 29381 | 0.007737 |
| 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | -0.015562 |
| 3 2 2 2 | 28 21 1 1 | 60 133 | (+) 30424 | -0.008955 |
| 2 2 3 2 | 2 5 1 1 | 65 117 | (-) 28925 | -0.007460 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | 0.009416 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.014896 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | 0.016389 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.029040 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.009059 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.020608 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.018307 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.010206 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.017702 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.013345 |
| 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | -0.010710 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.009719 |
| 2 2 3 2 | 19 10 1 1 | 82 122 | (-) 29412 | 0.009303 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | -0.007577 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.017704 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.011165 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.196516
Printed all double excitations greater than 0.007433
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3293 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4419 %
Double Excitation Contribution (+/-): 0.9680 % / 2.5901 %
||T1||/||T2|| : 5.2062
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 | 64 | | 0.557896 |
| 2 3 | 2 1 | 65 | | 0.351293 |
| 3 2 | 1 1 | 33 | | -0.557896 |
| 3 2 | 2 1 | 34 | | -0.351293 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 13 4 2 2 | 29 60 | (-) 23531 | 0.007588 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.011607 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.013777 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | -0.010422 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | -0.011498 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.020124 |
| 4 1 1 1 | 15 9 1 2 | 15 65 | (-) 23987 | -0.009586 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | -0.009558 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | -0.016775 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.018339 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.032958 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | 0.010304 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.024574 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | 0.023079 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.015508 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | 0.013602 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | -0.008804 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | -0.010260 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.012549 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.017696 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | (+) 23581 | 0.010874 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | (-) 23581 | -0.011416 |
| 2 1 3 1 | 17 4 1 2 | 80 60 | (+) 23582 | 0.008082 |
| 2 1 3 1 | 17 4 1 2 | 80 60 | (-) 23582 | -0.008484 |
| 2 1 3 1 | 19 4 1 2 | 82 60 | (+) 23584 | -0.014652 |
| 2 1 3 1 | 19 4 1 2 | 82 60 | (-) 23584 | 0.015682 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | -0.010844 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | 0.011629 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | -0.017510 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | 0.019118 |
| 2 1 3 1 | 24 4 1 2 | 87 60 | (-) 23589 | 0.007765 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.017930 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.020126 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | (+) 23594 | 0.010564 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | (-) 23594 | -0.012051 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.012113 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.014339 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | -0.015196 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.016720 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.024070 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.029589 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | 0.009229 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.018360 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.020941 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | -0.016026 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | 0.018550 |
| 2 1 3 1 | 5 6 1 2 | 68 62 | (+) 23758 | -0.008858 |
| 2 1 3 1 | 5 6 1 2 | 68 62 | (-) 23758 | 0.010005 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | (+) 23762 | -0.011291 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | (-) 23762 | 0.012583 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | -0.010759 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | 0.012304 |
| 2 1 3 1 | 15 6 1 2 | 78 62 | (+) 23768 | 0.007743 |
| 2 1 3 1 | 15 6 1 2 | 78 62 | (-) 23768 | -0.008683 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | -0.008736 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | 0.007690 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | -0.009062 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.011492 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.013297 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | (+) 23850 | -0.009059 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | 0.010569 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | (+) 28975 | -0.010874 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | (-) 28975 | 0.011416 |
| 4 2 1 2 | 6 6 2 1 | 22 118 | (+) 28976 | -0.008082 |
| 4 2 1 2 | 6 6 2 1 | 22 118 | (-) 28976 | 0.008484 |
| 4 2 1 2 | 8 6 2 1 | 24 118 | (+) 28978 | 0.014652 |
| 4 2 1 2 | 8 6 2 1 | 24 118 | (-) 28978 | -0.015682 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | 0.010844 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | -0.011629 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | 0.017510 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | -0.019118 |
| 4 2 1 2 | 13 6 2 1 | 29 118 | (-) 28983 | -0.007765 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | 0.017930 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | -0.020126 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.016775 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | 0.018339 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.032958 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.010304 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.024574 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.023079 |
| 4 2 1 2 | 10 8 1 1 | 10 120 | (+) 29152 | 0.008858 |
| 4 2 1 2 | 10 8 1 1 | 10 120 | (-) 29152 | -0.010005 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | (+) 29156 | 0.011291 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | (-) 29156 | -0.012583 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | 0.010759 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | -0.012304 |
| 4 2 1 2 | 4 8 2 1 | 20 120 | (+) 29162 | -0.007743 |
| 4 2 1 2 | 4 8 2 1 | 20 120 | (-) 29162 | 0.008683 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.008736 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | -0.007690 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | 0.009062 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.011498 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.020124 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.015508 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | -0.013602 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | (+) 28988 | -0.010564 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | (-) 28988 | 0.012051 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.012113 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.014339 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.011607 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.013777 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | 0.008804 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.024070 |
| 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.012549 |
| 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | -0.016026 |
| 3 2 2 2 | 28 21 1 1 | 60 133 | (+) 30424 | -0.009059 |
| 2 2 3 2 | 2 5 1 1 | 65 117 | (-) 28925 | -0.007588 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | 0.009558 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.015196 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | 0.016720 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.029589 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.009229 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.020941 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.018550 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.010260 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.017696 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.013297 |
| 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | -0.010569 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.010422 |
| 2 2 3 2 | 19 10 1 1 | 82 122 | (-) 29412 | 0.009586 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.018360 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.011492 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9467
Printed all single excitations greater than 0.196410
Printed all double excitations greater than 0.007545
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.266740
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.266748 7.258571
Converged root to diff. -0.000008 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -107.023149516790141
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2586 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5506 %
Double Excitation Contribution (+/-): 0.9333 % / 2.5161 %
||T1||/||T2|| : 5.2906
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 | 64 | | 0.550072 |
| 2 3 | 2 1 | 65 | | 0.354268 |
| 2 3 | 3 1 | 66 | | 0.198035 |
| 3 2 | 1 1 | 33 | | 0.550072 |
| 3 2 | 2 1 | 34 | | 0.354267 |
| 3 2 | 3 1 | 35 | | 0.198036 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 13 4 2 2 | 29 60 | (-) 23531 | -0.007458 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.011452 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.013590 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | 0.009708 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.011056 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.019822 |
| 4 1 1 1 | 15 9 1 2 | 15 65 | (-) 23987 | 0.009298 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | -0.007576 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | 0.009415 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.015990 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | 0.017659 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.032096 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.010004 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.024064 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.022677 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.015455 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | -0.013645 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | 0.008771 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.010196 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | -0.012230 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.017689 |
| 3 1 2 1 | 14 9 1 2 | 46 65 | (-) 24018 | 0.007735 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | (+) 23581 | -0.010653 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | (-) 23581 | 0.011191 |
| 2 1 3 1 | 17 4 1 2 | 80 60 | (+) 23582 | -0.007920 |
| 2 1 3 1 | 17 4 1 2 | 80 60 | (-) 23582 | 0.008324 |
| 2 1 3 1 | 19 4 1 2 | 82 60 | (+) 23584 | 0.014374 |
| 2 1 3 1 | 19 4 1 2 | 82 60 | (-) 23584 | -0.015402 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | 0.010643 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | -0.011422 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | 0.017210 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | -0.018808 |
| 2 1 3 1 | 24 4 1 2 | 87 60 | (-) 23589 | -0.007645 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | 0.017634 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | -0.019804 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | (+) 23594 | -0.010417 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | (-) 23594 | 0.011882 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | -0.011929 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | 0.014123 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.014877 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | 0.016370 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.023175 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.029016 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.009050 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.017691 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.020598 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.015557 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.018304 |
| 2 1 3 1 | 5 6 1 2 | 68 62 | (+) 23758 | 0.008866 |
| 2 1 3 1 | 5 6 1 2 | 68 62 | (-) 23758 | -0.010026 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | (+) 23762 | 0.011321 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | (-) 23762 | -0.012638 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | 0.010816 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.012377 |
| 2 1 3 1 | 15 6 1 2 | 78 62 | (+) 23768 | -0.007793 |
| 2 1 3 1 | 15 6 1 2 | 78 62 | (-) 23768 | 0.008740 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.008803 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | -0.007759 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | 0.009143 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.011158 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.013340 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | (+) 23850 | 0.008951 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | -0.010708 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | (+) 28975 | -0.010653 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | (-) 28975 | 0.011191 |
| 4 2 1 2 | 6 6 2 1 | 22 118 | (+) 28976 | -0.007920 |
| 4 2 1 2 | 6 6 2 1 | 22 118 | (-) 28976 | 0.008324 |
| 4 2 1 2 | 8 6 2 1 | 24 118 | (+) 28978 | 0.014374 |
| 4 2 1 2 | 8 6 2 1 | 24 118 | (-) 28978 | -0.015402 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | 0.010643 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | -0.011422 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | 0.017209 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | -0.018808 |
| 4 2 1 2 | 13 6 2 1 | 29 118 | (-) 28983 | -0.007645 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | 0.017634 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | -0.019804 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.015990 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | 0.017659 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.032096 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.010004 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.024064 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.022677 |
| 4 2 1 2 | 10 8 1 1 | 10 120 | (+) 29152 | 0.008866 |
| 4 2 1 2 | 10 8 1 1 | 10 120 | (-) 29152 | -0.010026 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | (+) 29156 | 0.011321 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | (-) 29156 | -0.012638 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | 0.010816 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | -0.012378 |
| 4 2 1 2 | 4 8 2 1 | 20 120 | (+) 29162 | -0.007793 |
| 4 2 1 2 | 4 8 2 1 | 20 120 | (-) 29162 | 0.008740 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.008803 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | -0.007759 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | 0.009143 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.011056 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.019822 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.015455 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | -0.013645 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | (+) 28988 | -0.010417 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | (-) 28988 | 0.011882 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.011929 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.014123 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.011452 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.013590 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | 0.008771 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.023175 |
| 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.012230 |
| 3 2 2 2 | 19 10 1 1 | 51 122 | (-) 29381 | 0.007735 |
| 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | -0.015557 |
| 3 2 2 2 | 28 21 1 1 | 60 133 | (+) 30424 | -0.008951 |
| 2 2 3 2 | 2 5 1 1 | 65 117 | (-) 28925 | -0.007458 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | 0.009415 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.014877 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | 0.016370 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.029016 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.009050 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.020598 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.018304 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.010196 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.017689 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.013340 |
| 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | -0.010708 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.009708 |
| 2 2 3 2 | 19 10 1 1 | 82 122 | (-) 29412 | 0.009298 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | -0.007576 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.017691 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.011158 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.196520
Printed all double excitations greater than 0.007429
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -106.9736232209
Total MP2 energy: -107.2848310907
Total CC2 energy: -107.2899545547
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1890893 | 5.14538 | 41500.295 | 90.92 |
| ^1A1 | 2 | 0.2329681 | 6.33938 | 51130.588 | 91.12 |
| ^1A1 | 3 | 0.2358513 | 6.41784 | 51763.382 | 89.95 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1877457 | 5.10882 | 41205.414 | 96.57 |
| ^3A1 | 2 | 0.2301190 | 6.26186 | 50505.281 | 96.83 |
| ^3A1 | 3 | 0.2325247 | 6.32732 | 51033.276 | 96.70 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1717586 | 4.67379 | 37696.659 | 90.68 |
| ^1B1 | 2 | 0.2505276 | 6.81720 | 54984.458 | 91.09 |
| ^1B1 | 3 | 0.2531096 | 6.88746 | 55551.133 | 91.08 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1714033 | 4.66412 | 37618.674 | 96.51 |
| ^3B1 | 2 | 0.2498451 | 6.79863 | 54834.662 | 96.69 |
| ^3B1 | 3 | 0.2511291 | 6.83357 | 55116.465 | 96.64 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1717586 | 4.67379 | 37696.659 | 90.68 |
| ^1B2 | 2 | 0.2505276 | 6.81720 | 54984.458 | 91.09 |
| ^1B2 | 3 | 0.2531096 | 6.88746 | 55551.133 | 91.08 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1714033 | 4.66412 | 37618.674 | 96.51 |
| ^3B2 | 2 | 0.2498451 | 6.79863 | 54834.662 | 96.69 |
| ^3B2 | 3 | 0.2511291 | 6.83357 | 55116.465 | 96.64 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2329682 | 6.33939 | 51130.613 | 90.76 |
| ^1A2 | 2 | 0.2341835 | 6.37246 | 51397.345 | 91.02 |
| ^1A2 | 3 | 0.2999936 | 8.16324 | 65840.979 | 90.44 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2325235 | 6.32729 | 51033.014 | 96.70 |
| ^3A2 | 2 | 0.2340217 | 6.36806 | 51361.834 | 96.57 |
| ^3A2 | 3 | 0.2999902 | 8.16315 | 65840.231 | 96.27 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -107.1008652972
2 ^1A1 -107.0569864521
3 ^1A1 -107.0541032281
1 ^3A1 -107.1022088729
2 ^3A1 -107.0598355605
3 ^3A1 -107.0574298364
1 ^1B1 -107.1181959363
2 ^1B1 -107.0394269298
3 ^1B1 -107.0368449671
1 ^3B1 -107.1185512626
2 ^3B1 -107.0401094490
3 ^3B1 -107.0388254616
1 ^1B2 -107.1181959363
2 ^1B2 -107.0394269298
3 ^1B2 -107.0368449671
1 ^3B2 -107.1185512626
2 ^3B2 -107.0401094490
3 ^3B2 -107.0388254616
1 ^1A2 -107.0569863364
2 ^1A2 -107.0557710184
3 ^1A2 -106.9899609766
1 ^3A2 -107.0574310332
2 ^3A2 -107.0559328159
3 ^3A2 -106.9899643852
Total SCF energy: -106.9736232209
Total RSTAR energy: -107.2899545547
Total CCSD energy: -107.2784113761
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2312347 | 6.29221 | 50750.140 | 95.03 |
| ^1A1 | 2 | 0.2716753 | 7.39266 | 59625.827 | 94.99 |
| ^1A1 | 3 | 0.2848135 | 7.75017 | 62509.342 | 94.86 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2265087 | 6.16362 | 49712.915 | 98.35 |
| ^3A1 | 2 | 0.2649945 | 7.21087 | 58159.564 | 98.44 |
| ^3A1 | 3 | 0.2693308 | 7.32886 | 59111.270 | 98.37 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2137922 | 5.81758 | 46921.956 | 94.91 |
| ^1B1 | 2 | 0.2887597 | 7.85755 | 63375.418 | 95.03 |
| ^1B1 | 3 | 0.2934100 | 7.98409 | 64396.053 | 95.03 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2115219 | 5.75580 | 46423.690 | 98.30 |
| ^3B1 | 2 | 0.2863686 | 7.79249 | 62850.651 | 98.37 |
| ^3B1 | 3 | 0.2894934 | 7.87752 | 63536.454 | 98.35 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2137922 | 5.81758 | 46921.956 | 94.91 |
| ^1B2 | 2 | 0.2887597 | 7.85755 | 63375.418 | 95.03 |
| ^1B2 | 3 | 0.2934100 | 7.98409 | 64396.053 | 95.03 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2115219 | 5.75580 | 46423.690 | 98.30 |
| ^3B2 | 2 | 0.2863686 | 7.79249 | 62850.651 | 98.37 |
| ^3B2 | 3 | 0.2894934 | 7.87752 | 63536.454 | 98.35 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2716753 | 7.39266 | 59625.826 | 94.86 |
| ^1A2 | 2 | 0.2728611 | 7.42493 | 59886.097 | 95.06 |
| ^1A2 | 3 | 0.3468607 | 9.43856 | 76127.132 | 95.05 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2693305 | 7.32886 | 59111.214 | 98.37 |
| ^3A2 | 2 | 0.2725708 | 7.41703 | 59822.369 | 98.31 |
| ^3A2 | 3 | 0.3464600 | 9.42766 | 76039.177 | 98.29 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -107.0471767227
2 ^1A1 -107.0067361155
3 ^1A1 -106.9935978570
1 ^3A1 -107.0519026677
2 ^3A1 -107.0134169039
3 ^3A1 -107.0090806117
1 ^1B1 -107.0646192122
2 ^1B1 -106.9896517219
3 ^1B1 -106.9850013675
1 ^3B1 -107.0668894767
2 ^3B1 -106.9920427366
3 ^3B1 -106.9889179882
1 ^1B2 -107.0646192122
2 ^1B2 -106.9896517219
3 ^1B2 -106.9850013675
1 ^3B2 -107.0668894767
2 ^3B2 -106.9920427366
3 ^3B2 -106.9889179882
1 ^1A2 -107.0067361199
2 ^1A2 -107.0055502380
3 ^1A2 -106.9315506380
1 ^3A2 -107.0090808656
2 ^3A2 -107.0058406027
3 ^3A2 -106.9319513883
Total SCF energy: -106.9736232209
Total RSTAR energy: -107.2784113761
Total CC3 energy: -107.2898970973
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2257362 | 6.14259 | 49543.367 | 89.89 |
| ^1A1 | 2 | 0.2681909 | 7.29785 | 58861.097 | 90.45 |
| ^1A1 | 3 | 0.2768638 | 7.53385 | 60764.579 | 88.62 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2226978 | 6.05992 | 48876.527 | 96.28 |
| ^3A1 | 2 | 0.2633052 | 7.16490 | 57788.806 | 96.70 |
| ^3A1 | 3 | 0.2667502 | 7.25864 | 58544.890 | 96.55 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2088124 | 5.68207 | 45829.027 | 89.82 |
| ^1B1 | 2 | 0.2849787 | 7.75466 | 62545.595 | 90.32 |
| ^1B1 | 3 | 0.2900098 | 7.89157 | 63649.803 | 90.18 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2074531 | 5.64509 | 45530.686 | 96.25 |
| ^3B1 | 2 | 0.2835305 | 7.71526 | 62227.761 | 96.50 |
| ^3B1 | 3 | 0.2868635 | 7.80595 | 62959.257 | 96.39 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2088124 | 5.68207 | 45829.027 | 89.82 |
| ^1B2 | 2 | 0.2849787 | 7.75466 | 62545.595 | 90.32 |
| ^1B2 | 3 | 0.2900098 | 7.89157 | 63649.803 | 90.18 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2074531 | 5.64509 | 45530.686 | 96.25 |
| ^3B2 | 2 | 0.2835305 | 7.71526 | 62227.761 | 96.50 |
| ^3B2 | 3 | 0.2868635 | 7.80595 | 62959.257 | 96.39 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2681904 | 7.29783 | 58860.994 | 90.10 |
| ^1A2 | 2 | 0.2694501 | 7.33211 | 59137.457 | 90.25 |
| ^1A2 | 3 | 0.3426948 | 9.32520 | 75212.805 | 89.76 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2667476 | 7.25857 | 58544.326 | 96.55 |
| ^3A2 | 2 | 0.2693469 | 7.32930 | 59114.822 | 96.44 |
| ^3A2 | 3 | 0.3424864 | 9.31953 | 75167.071 | 96.04 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -107.0641609071
2 ^1A1 -107.0217062032
3 ^1A1 -107.0130333015
1 ^3A1 -107.0671992519
2 ^3A1 -107.0265919202
3 ^3A1 -107.0231469468
1 ^1B1 -107.0810846843
2 ^1B1 -107.0049183951
3 ^1B1 -106.9998872541
1 ^3B1 -107.0824440273
2 ^3B1 -107.0063665528
3 ^3B1 -107.0030336129
1 ^1B2 -107.0810846843
2 ^1B2 -107.0049183951
3 ^1B2 -106.9998872541
1 ^3B2 -107.0824440273
2 ^3B2 -107.0063665528
3 ^3B2 -107.0030336129
1 ^1A2 -107.0217066734
2 ^1A2 -107.0204470128
3 ^1A2 -106.9472023395
1 ^3A2 -107.0231495168
2 ^3A2 -107.0205501491
3 ^3A2 -106.9474107179
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 25913.141 6536.558
Date and time (Linux) : Wed Jan 22 23:54:47 2020
Host name : nazare074.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 7 hours 12 minutes 0 seconds
Total wall time used in DALTON: 1 hour 48 minutes 59 seconds
Date and time (Linux) : Wed Jan 22 23:54:47 2020
Host name : nazare074.cluster
Reference in New Issue Copy Permalink