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BSE-PES/Data/diatomics/LIF/QZ-FC/lif_lif-29.out
Pierre-Francois Loos 6ff9ad3d11 revision
2020-03-20 00:05:50 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Jan 22 22:03:43 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 2.900
*******************************************************************
*********** 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 0.78212099 Isotope 1
3 : 0.00000000 0.00000000 -2.11787901 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 -2.1178790115
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.7821209885
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 : 1.534614 0.000000
Max interatomic separation is 1.5346 Angstrom ( 2.9000 Bohr)
between atoms 2 and 1, "F " and "Li ".
Min YX interatomic separation is 1.5346 Angstrom ( 2.9000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F Li 1.534614
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 12.066777 0.000000 1.000000 0.000000
IC 12.066777 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 41881.85 MHz ( 1.397028 cm-1)
@ Nuclear repulsion energy : 9.310344827586 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 0.68545186 1.74224474 5.81150290
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 4.11 seconds
Total CPU time used in HERMIT: 4.40 seconds
Total wall time used in HERMIT: 1.11 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
-26.383119 -2.502174 -1.596850 -0.718359 -0.181687
-0.107011
Huckel EWMO eigenvalues for symmetry : 2
-0.736365 -0.123635
Huckel EWMO eigenvalues for symmetry : 3
-0.736365 -0.123635
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Jan 22 22:03:44 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 1.16 seconds
WALL time used in FORMSUP is 0.58 seconds
@ 1 -106.881546754 1.83D+00 -1.07D+02 4 1 1 0
Virial theorem: -V/T = 1.974606
@ MULPOP Li 0.90; F -0.90;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -106.965639159 9.04D-01 -8.41D-02 4 1 1 0
Virial theorem: -V/T = 2.014394
@ MULPOP Li 0.56; F -0.56;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -106.990118240 7.73D-02 -2.45D-02 4 1 1 0
Virial theorem: -V/T = 1.999455
@ MULPOP Li 0.56; F -0.56;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -106.990746748 1.81D-02 -6.29D-04 4 1 1 0
Virial theorem: -V/T = 1.999758
@ MULPOP Li 0.53; F -0.53;
-----------------------------------------------------------------------------
@ 5 -106.990801681 3.21D-03 -5.49D-05 4 1 1 0
Virial theorem: -V/T = 1.999820
@ MULPOP Li 0.53; F -0.53;
-----------------------------------------------------------------------------
@ 6 -106.990804469 6.94D-04 -2.79D-06 4 1 1 0
Virial theorem: -V/T = 1.999828
@ MULPOP Li 0.53; F -0.53;
-----------------------------------------------------------------------------
@ 7 -106.990804610 1.32D-04 -1.40D-07 4 1 1 0
Virial theorem: -V/T = 1.999829
@ MULPOP Li 0.53; F -0.53;
-----------------------------------------------------------------------------
@ 8 -106.990804613 3.13D-05 -3.06D-09 4 1 1 0
Virial theorem: -V/T = 1.999830
@ MULPOP Li 0.53; F -0.53;
-----------------------------------------------------------------------------
@ 9 -106.990804613 4.07D-06 -1.36D-10 4 1 1 0
Virial theorem: -V/T = 1.999830
@ MULPOP Li 0.53; F -0.53;
-----------------------------------------------------------------------------
@ 10 -106.990804613 8.07D-07 -2.33D-12 4 1 1 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -106.990804612955 8.07D-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 -26.11186776 -2.42728014 -1.38090263 -0.50311296 -0.00712140
0.05087395 0.05395841 0.13453121 0.16703893 0.18253068
0.22494031 0.34514381 0.42068233 0.45615178 0.47649976
0.50651580 0.62949473 0.71634077 0.79304866 0.86976558
0.99389268 1.15849245 1.22204322 1.24092568
2 B1 -0.47866942 0.03177016 0.10698083 0.20049107 0.28978214
0.45988816 0.48728603 0.59203380 0.65700317 0.92357731
1.03159434 1.24442684 1.34865161 1.35697425 1.46278546
1.51665557 1.95584565 2.46002811 2.89311385 4.30263519
4.74733469
3 B2 -0.47866942 0.03177016 0.10698083 0.20049107 0.28978214
0.45988816 0.48728603 0.59203380 0.65700317 0.92357731
1.03159434 1.24442684 1.34865161 1.35697425 1.46278546
1.51665557 1.95584565 2.46002811 2.89311385 4.30263519
4.74733469
4 A2 0.16703893 0.45615178 0.50651580 0.99389268 1.22204322
1.24092568 1.33896693 1.97708207 2.16437051 4.84034226
5.75393778 12.12987770 12.13277056 15.21123638 15.52621117
31.76345471
E(LUMO) : -0.00712140 au (symmetry 1)
- E(HOMO) : -0.47866942 au (symmetry 3)
------------------------------------------
gap : 0.47154802 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 2.396 0.888
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -106.990804612955
@ Nuclear repulsion: 9.310344827586
@ Electronic energy: -116.301149440542
@ Final gradient norm: 0.000000807253
Date and time (Linux) : Wed Jan 22 22:03:45 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 0.0428 0.0155 0.0056 -0.0051 -0.0613
2 Li :s 0.0000 0.0164 -0.0530 -0.1462 0.1188 0.0727 0.0082
3 Li :s 0.0001 0.0332 -0.0654 -0.2481 8.4589 -2.1864 -37.0171
4 Li :s 0.0002 -0.0038 -0.0266 0.1533 -15.0160 4.3563 65.9719
5 Li :s -0.0000 0.0003 0.0010 -0.0058 2.3024 -0.0878 -6.7959
6 Li :pz 0.0000 -0.0244 -0.0281 -0.0781 -0.0245 -0.0149 -0.0309
7 Li :pz 0.0001 0.0361 -0.0215 -0.0875 -0.1420 0.3908 0.0232
8 Li :pz -0.0000 0.0033 -0.0033 0.0229 -0.0509 -1.1745 -0.4445
9 Li :pz 0.0000 -0.0008 0.0005 0.0008 -0.4195 1.4831 0.0791
10 Li :dxx 0.0000 -0.0008 0.0031 0.0070 -0.0285 0.0502 0.0571
11 Li :dyy 0.0000 -0.0008 0.0031 0.0070 -0.0285 0.0502 0.0571
12 Li :dzz -0.0001 -0.0036 -0.0075 -0.0151 0.0026 -0.0832 0.1067
13 Li :dxx -0.0001 -0.0069 0.0138 0.0281 0.1392 -0.2434 -0.2980
14 Li :dyy -0.0001 -0.0069 0.0138 0.0281 0.1392 -0.2434 -0.2980
15 Li :dzz 0.0002 -0.0089 0.0048 -0.0073 -0.0112 0.3950 -0.4970
16 Li :dxx -0.0000 0.0001 0.0045 -0.0208 1.6268 -0.3921 -7.2605
17 Li :dyy -0.0000 0.0001 0.0045 -0.0208 1.6268 -0.3921 -7.2605
18 Li :dzz -0.0000 0.0004 0.0019 0.0040 1.6986 -0.6450 -7.1252
19 Li :fxxz 0.0000 -0.0022 0.0006 0.0077 0.0016 -0.0132 -0.0042
20 Li :fyyz 0.0000 -0.0022 0.0006 0.0077 0.0016 -0.0132 -0.0042
21 Li :fzzz -0.0000 -0.0037 -0.0051 -0.0067 0.0015 -0.0159 -0.0046
22 Li :fxxz -0.0000 -0.0033 0.0009 0.0003 -0.0021 0.0214 0.0026
23 Li :fyyz -0.0000 -0.0033 0.0009 0.0003 -0.0021 0.0214 0.0026
24 Li :fzzz 0.0000 -0.0032 -0.0008 0.0073 -0.0051 0.0454 0.0080
25 Li :g500 0.0000 0.0003 -0.0004 -0.0011 -0.0067 0.0161 0.0070
26 Li :g500 0.0000 0.0006 -0.0008 -0.0023 -0.0133 0.0321 0.0140
27 Li :g500 -0.0000 0.0008 -0.0003 0.0012 -0.0030 -0.0097 0.0312
28 Li :g500 0.0000 0.0003 -0.0004 -0.0011 -0.0067 0.0161 0.0070
29 Li :g500 -0.0000 0.0008 -0.0003 0.0012 -0.0030 -0.0097 0.0312
30 Li :g500 -0.0000 0.0002 -0.0013 0.0001 0.0038 -0.0260 0.0240
31 F :s 1.0018 -0.0005 0.0084 -0.0005 0.0004 -0.0030 -0.0009
32 F :s 0.0070 0.0268 -0.9381 0.0615 -0.0204 -0.0576 -0.0031
33 F :s 0.0001 -0.0009 -0.0084 0.0086 -0.0071 0.0377 0.0112
34 F :s -0.0025 -0.0000 0.0116 -0.0038 -0.0189 0.0730 0.0145
35 F :s -0.0037 0.0078 0.0378 0.0644 0.0934 -0.5056 -0.1120
36 F :pz -0.0019 -0.0163 0.0301 0.9281 0.0190 0.0007 0.0248
37 F :pz 0.0010 0.0026 -0.0021 0.0021 -0.0073 0.0399 0.0071
38 F :pz 0.0008 -0.0093 0.0063 -0.0528 0.0329 -0.1797 -0.0345
39 F :pz 0.0006 0.0000 -0.0135 0.0333 -0.0303 0.1408 0.0326
46 F :dxx 0.0003 -0.0006 -0.0064 0.0051 -0.0080 0.0414 0.0108
47 F :dyy 0.0003 -0.0006 -0.0064 0.0051 -0.0080 0.0414 0.0108
48 F :dzz 0.0003 0.0018 -0.0102 -0.0017 -0.0075 0.0397 0.0091
52 F :fxxz -0.0000 0.0010 -0.0007 0.0050 -0.0033 0.0178 0.0031
53 F :fyyz -0.0000 0.0010 -0.0007 0.0050 -0.0033 0.0178 0.0031
54 F :fzzz -0.0000 0.0006 0.0002 0.0066 -0.0034 0.0187 0.0038
Orbital 8 9 10 11 12 13 14
1 Li :s -0.0533 -0.0000 0.0738 0.0374 -0.0555 -0.0453 -0.0000
2 Li :s -0.0800 -0.0000 0.3091 0.1291 -0.0102 0.1545 -0.0000
3 Li :s -27.9829 0.0000 60.0477 -6.6329 -48.7425 -47.4934 0.0000
4 Li :s 49.3478 -0.0000-103.0261 8.6320 84.9075 85.9245 -0.0000
5 Li :s -3.7251 0.0000 6.6396 -0.7467 -4.3290 -4.0268 0.0000
6 Li :pz 0.0100 -0.0000 -0.0437 0.0157 -0.0897 -0.0063 -0.0000
7 Li :pz 0.3299 0.0000 -0.5605 -3.4249 -0.0171 3.0151 0.0000
8 Li :pz 1.6134 -0.0000 1.1717 2.2353 1.5672 -1.0095 -0.0000
9 Li :pz -0.8862 0.0000 -0.4845 -0.7794 -0.4979 0.2854 0.0000
10 Li :dxx 0.1604 -0.4024 -0.0244 -0.2619 0.1242 -0.3831 -0.8457
11 Li :dyy 0.1604 0.4024 -0.0244 -0.2619 0.1242 -0.3831 0.8457
12 Li :dzz -0.1101 0.0000 -0.1133 0.2309 -0.3806 0.5406 0.0000
13 Li :dxx -0.7849 1.8060 0.1813 1.3757 -0.7707 1.5234 3.9090
14 Li :dyy -0.7849 -1.8060 0.1813 1.3757 -0.7707 1.5234 -3.9090
15 Li :dzz 0.8232 -0.0000 0.7321 -2.3028 2.4269 -1.2878 0.0000
16 Li :dxx -5.3045 -0.9030 12.0888 -1.3430 -10.2104 -11.1264 -0.8327
17 Li :dyy -5.3045 0.9030 12.0888 -1.3430 -10.2104 -11.1264 0.8327
18 Li :dzz -6.2230 0.0000 11.7521 0.0989 -11.0164 -10.3926 0.0000
19 Li :fxxz -0.0058 -0.0148 0.0123 0.0823 -0.0084 -0.0423 0.0781
20 Li :fyyz -0.0058 0.0148 0.0123 0.0823 -0.0084 -0.0423 -0.0781
21 Li :fzzz 0.0407 0.0000 0.0372 -0.0401 0.0761 0.0517 0.0000
22 Li :fxxz -0.1286 0.0455 -0.0856 0.2121 -0.2323 -0.3226 -0.2943
23 Li :fyyz -0.1286 -0.0455 -0.0856 0.2121 -0.2323 -0.3226 0.2943
24 Li :fzzz -0.0883 -0.0000 -0.0856 -0.1045 -0.2030 0.2409 -0.0000
25 Li :g500 0.0454 -0.1375 0.0103 -0.0879 0.0365 -0.1439 -0.2950
26 Li :g500 0.0908 0.0000 0.0205 -0.1758 0.0730 -0.2877 0.0000
27 Li :g500 -0.0237 -0.1372 -0.0244 0.0420 -0.1491 -0.0146 -0.2900
28 Li :g500 0.0454 0.1375 0.0103 -0.0879 0.0365 -0.1439 0.2950
29 Li :g500 -0.0237 0.1372 -0.0244 0.0420 -0.1491 -0.0146 0.2900
30 Li :g500 -0.0578 0.0000 -0.0281 0.0845 -0.1695 0.1892 0.0000
31 F :s 0.0003 0.0000 0.0034 0.0136 0.0021 -0.0212 0.0000
32 F :s -0.0625 0.0000 -0.0029 -0.0738 0.1266 -0.1398 0.0000
33 F :s -0.0028 -0.0000 -0.0424 -0.1984 -0.0052 0.2607 -0.0000
34 F :s 0.1053 -0.0000 -0.0386 -0.6100 0.1776 0.5872 -0.0000
35 F :s -0.7513 -0.0000 0.1887 4.4805 -1.0162 -5.2581 -0.0000
36 F :pz 0.0531 -0.0000 0.0613 -0.0860 -0.0928 0.0582 -0.0000
37 F :pz -0.0319 0.0000 -0.0549 -0.0666 -0.0521 -0.0188 0.0000
38 F :pz 0.1250 -0.0000 0.2396 0.3331 0.2089 0.0666 -0.0000
39 F :pz 0.2549 0.0000 -0.0315 -1.3574 0.3609 1.1827 0.0000
43 F :dxx 0.0008 -0.0003 -0.0028 -0.0159 0.0007 0.0195 0.0000
44 F :dyy 0.0008 0.0003 -0.0028 -0.0159 0.0007 0.0195 -0.0000
45 F :dzz -0.0018 -0.0000 -0.0037 -0.0117 -0.0027 0.0189 -0.0000
46 F :dxx 0.0259 -0.0020 -0.0340 -0.2555 0.0362 0.2898 0.0038
47 F :dyy 0.0259 0.0020 -0.0340 -0.2555 0.0362 0.2898 -0.0038
48 F :dzz -0.0060 -0.0000 -0.0444 -0.2070 -0.0154 0.2800 -0.0000
52 F :fxxz -0.0118 -0.0004 -0.0231 -0.0354 -0.0190 -0.0058 0.0011
53 F :fyyz -0.0118 0.0004 -0.0231 -0.0354 -0.0190 -0.0058 -0.0011
54 F :fzzz -0.0105 0.0000 -0.0238 -0.0379 -0.0178 -0.0057 0.0000
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :px -0.0287 -0.0115 0.0595 0.0161 0.1022 -0.0220 -0.0000
2 Li :px -0.0509 -0.1652 -0.3417 -0.1916 1.6396 -0.1348 0.0000
3 Li :px -0.0324 0.5549 2.1182 0.9806 -2.6407 0.1745 -0.0000
4 Li :px 0.0039 -1.2841 -1.2712 -0.3840 0.9046 -0.0512 0.0000
5 Li :dxz -0.0222 0.1086 -0.1963 0.8687 0.3285 1.2640 -0.0000
6 Li :dxz 0.0126 -0.4667 0.8390 -3.8938 -1.6294 -5.8100 0.0000
7 Li :dxz -0.0330 0.2420 -0.5607 1.7880 0.4455 1.3343 -0.0000
8 Li :fxxx 0.0014 0.0096 0.0305 0.0053 -0.0767 0.0522 -0.0817
9 Li :fxyy 0.0014 0.0096 0.0305 0.0053 -0.0767 0.0522 0.2451
10 Li :fxzz -0.0067 0.0120 0.0285 0.0655 -0.0737 -0.1683 -0.0000
11 Li :fxxx 0.0016 -0.0249 -0.0680 -0.0140 0.2005 -0.1628 0.2628
12 Li :fxyy 0.0016 -0.0249 -0.0680 -0.0140 0.2005 -0.1628 -0.7885
13 Li :fxzz -0.0031 -0.0245 -0.0618 -0.1524 0.1840 0.6697 -0.0000
14 Li :g500 -0.0009 0.0362 -0.0650 0.2955 0.1177 0.4465 -0.0071
15 Li :g500 -0.0009 0.0362 -0.0650 0.2955 0.1177 0.4465 0.0214
16 Li :g500 -0.0034 0.0371 -0.0647 0.3004 0.1178 0.4501 -0.0000
17 F :px -0.9177 0.0572 -0.0915 -0.1786 -0.1160 0.0370 -0.0000
18 F :px 0.0065 0.0020 0.0012 -0.0095 -0.0114 -0.0517 0.0000
19 F :px 0.0089 -0.0083 -0.0045 0.0666 0.0511 0.2079 0.0000
20 F :px -0.0513 0.0099 -0.0159 -0.0856 -0.0695 -0.3062 -0.0000
23 F :dxz 0.0098 0.0035 -0.0006 0.0284 -0.0128 -0.0102 0.0000
27 F :fxxx -0.0014 0.0007 0.0005 -0.0082 -0.0057 -0.0223 0.0002
28 F :fxyy -0.0014 0.0007 0.0005 -0.0082 -0.0057 -0.0223 -0.0006
29 F :fxzz -0.0032 0.0009 -0.0001 -0.0089 -0.0039 -0.0120 -0.0000
Orbital 8 9 10 11
1 Li :px 0.0629 0.3338 0.0066 -0.0625
2 Li :px 0.6919 -0.2001 -1.1488 0.3502
3 Li :px -0.1246 2.3655 0.0109 -0.0395
4 Li :px 0.0249 -0.6400 0.0049 0.0016
5 Li :dxz -1.6820 -0.0401 -1.0912 -2.8103
6 Li :dxz 7.7784 -0.0701 2.8803 11.0392
7 Li :dxz -1.0743 0.0322 -0.8844 -1.0911
8 Li :fxxx 0.0636 0.1695 0.0388 -0.0476
9 Li :fxyy 0.0636 0.1695 0.0388 -0.0476
10 Li :fxzz -0.2669 0.2139 -0.1560 0.3144
11 Li :fxxx -0.2026 -0.4737 0.1023 0.0127
12 Li :fxyy -0.2026 -0.4737 0.1023 0.0127
13 Li :fxzz 0.9398 -0.5433 -0.6184 0.1940
14 Li :g500 -0.5638 -0.0091 -0.3629 -0.9770
15 Li :g500 -0.5638 -0.0091 -0.3629 -0.9770
16 Li :g500 -0.5687 -0.0015 -0.4401 -0.9628
17 F :px -0.3036 0.0024 -0.2889 0.3017
18 F :px -0.2484 0.0275 0.7676 -0.5373
19 F :px 1.0479 -0.1073 -3.4697 2.4143
20 F :px -1.3687 0.0722 3.5911 -2.0273
23 F :dxz -0.0504 0.0170 -0.1168 0.0850
24 F :fxxx -0.0028 -0.0000 0.0146 -0.0098
25 F :fxyy -0.0028 -0.0000 0.0146 -0.0098
26 F :fxzz -0.0041 0.0007 0.0136 -0.0074
27 F :fxxx -0.1046 0.0101 0.3514 -0.2386
28 F :fxyy -0.1046 0.0101 0.3514 -0.2386
29 F :fxzz -0.0995 0.0092 0.3550 -0.2546
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :py -0.0287 -0.0115 0.0595 0.0161 0.1022 -0.0220 -0.0000
2 Li :py -0.0509 -0.1652 -0.3417 -0.1916 1.6396 -0.1348 -0.0000
3 Li :py -0.0324 0.5549 2.1182 0.9806 -2.6407 0.1745 0.0000
4 Li :py 0.0039 -1.2841 -1.2712 -0.3840 0.9046 -0.0512 0.0000
5 Li :dyz -0.0222 0.1086 -0.1963 0.8687 0.3285 1.2640 0.0000
6 Li :dyz 0.0126 -0.4667 0.8390 -3.8938 -1.6294 -5.8100 -0.0000
7 Li :dyz -0.0330 0.2420 -0.5607 1.7880 0.4455 1.3343 0.0000
8 Li :fxxy 0.0014 0.0096 0.0305 0.0053 -0.0767 0.0522 0.2451
9 Li :fyyy 0.0014 0.0096 0.0305 0.0053 -0.0767 0.0522 -0.0817
10 Li :fyzz -0.0067 0.0120 0.0285 0.0655 -0.0737 -0.1683 -0.0000
11 Li :fxxy 0.0016 -0.0249 -0.0680 -0.0140 0.2005 -0.1628 -0.7885
12 Li :fyyy 0.0016 -0.0249 -0.0680 -0.0140 0.2005 -0.1628 0.2628
13 Li :fyzz -0.0031 -0.0245 -0.0618 -0.1524 0.1840 0.6697 0.0000
14 Li :g500 -0.0009 0.0362 -0.0650 0.2955 0.1177 0.4465 0.0214
15 Li :g500 -0.0009 0.0362 -0.0650 0.2955 0.1177 0.4465 -0.0071
16 Li :g500 -0.0034 0.0371 -0.0647 0.3004 0.1178 0.4501 0.0000
17 F :py -0.9177 0.0572 -0.0915 -0.1786 -0.1160 0.0370 -0.0000
18 F :py 0.0065 0.0020 0.0012 -0.0095 -0.0114 -0.0517 0.0000
19 F :py 0.0089 -0.0083 -0.0045 0.0666 0.0511 0.2079 -0.0000
20 F :py -0.0513 0.0099 -0.0159 -0.0856 -0.0695 -0.3062 0.0000
23 F :dyz 0.0098 0.0035 -0.0006 0.0284 -0.0128 -0.0102 -0.0000
27 F :fxxy -0.0014 0.0007 0.0005 -0.0082 -0.0057 -0.0223 -0.0006
28 F :fyyy -0.0014 0.0007 0.0005 -0.0082 -0.0057 -0.0223 0.0002
29 F :fyzz -0.0032 0.0009 -0.0001 -0.0089 -0.0039 -0.0120 0.0000
Orbital 8 9 10 11
1 Li :py 0.0629 0.3338 0.0066 -0.0625
2 Li :py 0.6919 -0.2001 -1.1488 0.3502
3 Li :py -0.1246 2.3655 0.0109 -0.0395
4 Li :py 0.0249 -0.6400 0.0049 0.0016
5 Li :dyz -1.6820 -0.0401 -1.0912 -2.8103
6 Li :dyz 7.7784 -0.0701 2.8803 11.0392
7 Li :dyz -1.0743 0.0322 -0.8844 -1.0911
8 Li :fxxy 0.0636 0.1695 0.0388 -0.0476
9 Li :fyyy 0.0636 0.1695 0.0388 -0.0476
10 Li :fyzz -0.2669 0.2139 -0.1560 0.3144
11 Li :fxxy -0.2026 -0.4737 0.1023 0.0127
12 Li :fyyy -0.2026 -0.4737 0.1023 0.0127
13 Li :fyzz 0.9398 -0.5433 -0.6184 0.1940
14 Li :g500 -0.5638 -0.0091 -0.3629 -0.9770
15 Li :g500 -0.5638 -0.0091 -0.3629 -0.9770
16 Li :g500 -0.5687 -0.0015 -0.4401 -0.9628
17 F :py -0.3036 0.0024 -0.2889 0.3017
18 F :py -0.2484 0.0275 0.7676 -0.5373
19 F :py 1.0479 -0.1073 -3.4697 2.4143
20 F :py -1.3687 0.0722 3.5911 -2.0273
23 F :dyz -0.0504 0.0170 -0.1168 0.0850
24 F :fxxy -0.0028 -0.0000 0.0146 -0.0098
25 F :fyyy -0.0028 -0.0000 0.0146 -0.0098
26 F :fyzz -0.0041 0.0007 0.0136 -0.0074
27 F :fxxy -0.1046 0.0101 0.3514 -0.2386
28 F :fyyy -0.1046 0.0101 0.3514 -0.2386
29 F :fyzz -0.0995 0.0092 0.3550 -0.2546
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :dxy -0.8049 -1.6915 0.7988 3.0921 0.0979 -0.0000 0.2314
2 Li :dxy 3.6119 7.8180 -3.7672 -11.5245 -0.3865 0.0000 -0.8545
3 Li :dxy -1.8060 -1.6655 0.7331 1.4449 0.0452 -0.0000 0.0914
4 Li :fxyz -0.0296 0.1562 0.3649 -0.1431 0.1663 -0.0000 1.5514
5 Li :fxyz 0.0911 -0.5885 -1.1366 0.0768 -0.1474 0.0000 -1.0250
6 Li :g500 -0.2750 -0.5899 0.2772 1.0741 0.1457 -0.2887 0.0747
7 Li :g500 -0.2750 -0.5899 0.2772 1.0741 0.1457 0.2887 0.0747
8 Li :g500 -0.2745 -0.5799 0.3073 1.0912 -0.6187 -0.0000 0.1208
10 F :dxy -0.0005 0.0000 -0.0060 0.0012 -0.0000 0.0000 0.0115
11 F :dxy -0.0040 0.0075 -0.0118 0.0044 0.0192 -0.0000 0.0970
13 F :fxyz -0.0007 0.0022 0.0096 -0.0009 -0.0346 -0.0000 0.0158
Orbital 8 9 10
1 Li :dxy -0.8184 -0.1437 0.1713
2 Li :dxy 9.9062 0.3711 -0.2841
3 Li :dxy -0.9567 -0.0217 0.0315
4 Li :fxyz -0.0014 -0.5430 0.3011
5 Li :fxyz -0.0069 0.0413 -0.1736
6 Li :g500 -1.0939 0.0027 0.0111
7 Li :g500 -1.0939 0.0027 0.0111
8 Li :g500 -1.1011 -0.4503 0.1105
9 F :dxy -0.0007 0.0004 -0.0332
10 F :dxy 0.0012 0.1329 -0.0292
11 F :dxy 0.0175 1.3150 -0.0193
12 F :fxyz 0.0007 0.0001 -0.0924
13 F :fxyz -0.0075 0.0093 1.0517
14 F :g500 -0.0005 -0.0286 -0.0225
15 F :g500 -0.0005 -0.0286 -0.0225
16 F :g500 -0.0003 -0.0278 -0.0238
Total CPU time used in SIRIUS : 2.49 seconds
Total wall time used in SIRIUS : 0.91 seconds
Date and time (Linux) : Wed Jan 22 22:03:45 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 -26.1119
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -2.4273
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 : -107.2974713959919768
Iter. 1: Coupled cluster CC2 energy : -107.2973122404889210
Iter. 2: Coupled cluster CC2 energy : -107.3005108460376675
Iter. 3: Coupled cluster CC2 energy : -107.3016505597395849
Iter. 4: Coupled cluster CC2 energy : -107.3015324102636896
Iter. 5: Coupled cluster CC2 energy : -107.3015168266776840
Iter. 6: Coupled cluster CC2 energy : -107.3015491123942411
Iter. 7: Coupled cluster CC2 energy : -107.3015537596784981
Iter. 8: Coupled cluster CC2 energy : -107.3015514004653710
Iter. 9: Coupled cluster CC2 energy : -107.3015513313931280
Iter. 10: Coupled cluster CC2 energy : -107.3015511661731409
Iter. 11: Coupled cluster CC2 energy : -107.3015511079663185
Iter. 12: Coupled cluster CC2 energy : -107.3015511362787890
Iter. 13: Coupled cluster CC2 energy : -107.3015511422308066
CC2 energy converged to within 0.10D-07 is -107.301551142231
Final 2-norm of the CC vector function: 8.41720321D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9908046130
Total MP2 energy: -107.2974713960
Total CC2 energy: -107.3015511422
+--------------------------------------------+
! 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.144
Start vector guessed from diagonal
... selected element no.113
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2251605416 6.1269300066
2 0.2782412514 7.5713295945
3 0.2835983568 7.7171038475
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.076390600623853
@@ 1 2 -107.023309890846789
@@ 1 3 -107.017952785456004
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1269 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9106 %
Double Excitation Contribution : 8.0894 %
||T1||/||T2|| : 3.3707
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 | | 0.825396 |
| 1 1 | 2 2 | 58 | | 0.332191 |
| 1 1 | 3 2 | 59 | | 0.276522 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 3 1 1 2 | 115 57 | 6612 | 0.070447 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | 7078 | 0.064421 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | 10642 | 0.070447 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | 11232 | 0.064421 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9414
Printed all single excitations greater than 0.191740
Printed all double excitations greater than 0.056884
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5713 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1882 %
Double Excitation Contribution : 7.8118 %
||T1||/||T2|| : 3.4353
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 | | -0.572089 |
| 2 2 | 2 1 | 114 | | 0.323545 |
| 3 3 | 1 1 | 144 | | 0.572089 |
| 3 3 | 2 1 | 145 | | -0.323545 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | -0.056175 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.062109 |
| 3 3 3 3 | 2 1 1 1 | 145 144 | 10584 | 0.056175 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | 0.062109 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9370
Printed all single excitations greater than 0.192029
Printed all double excitations greater than 0.055899
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.7171 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1050 %
Double Excitation Contribution : 8.8950 %
||T1||/||T2|| : 3.2004
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 | | 0.596469 |
| 2 2 | 2 1 | 114 | | -0.292447 |
| 3 3 | 1 1 | 144 | | 0.596469 |
| 3 3 | 2 1 | 145 | | -0.292447 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | 0.063611 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | 0.063611 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9438
Printed all single excitations greater than 0.190898
Printed all double excitations greater than 0.059649
--------------------------
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.144
Start vector guessed from diagonal
... selected element no.113
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2241980095 6.1007381744
2 0.2737415267 7.4488858571
3 0.2770569475 7.5391030466
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.077353132776963
@@ 1 2 -107.027809615537691
@@ 1 3 -107.024494194726302
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1007 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7797 %
Double Excitation Contribution (+/-): 1.1729 % / 2.0474 %
||T1||/||T2|| : 5.4821
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 | | 0.840438 |
| 1 1 | 2 2 | 58 | | 0.344944 |
| 1 1 | 3 2 | 59 | | 0.282761 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 7 1 2 1 | 63 1 | (+) 1954 | -0.007676 |
| 1 1 1 1 | 13 1 2 1 | 69 1 | (+) 2347 | 0.009047 |
| 1 1 1 1 | 14 1 2 1 | 70 1 | (+) 2416 | -0.009325 |
| 1 1 1 1 | 23 1 2 1 | 79 1 | (+) 3082 | 0.008733 |
| 1 1 1 1 | 1 7 2 1 | 57 7 | (-) 1603 | -0.009855 |
| 1 1 1 1 | 1 8 2 1 | 57 8 | (-) 1604 | 0.008568 |
| 1 1 1 1 | 1 13 2 1 | 57 13 | (-) 1609 | 0.013057 |
| 1 1 1 1 | 1 14 2 1 | 57 14 | (-) 1610 | -0.008814 |
| 1 1 1 1 | 1 23 2 1 | 57 23 | (-) 1619 | 0.009708 |
| 1 1 1 1 | 1 24 2 1 | 57 24 | (-) 1620 | 0.009161 |
| 1 1 1 1 | 1 31 2 1 | 57 31 | (-) 1627 | 0.008635 |
| 1 1 1 1 | 4 1 2 2 | 60 57 | (-) 1827 | 0.012416 |
| 1 1 1 1 | 6 1 2 2 | 62 57 | (-) 1948 | 0.013084 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | -0.018105 |
| 1 1 1 1 | 8 1 2 2 | 64 57 | (-) 2073 | -0.018136 |
| 1 1 1 1 | 9 1 2 2 | 65 57 | (-) 2137 | 0.009139 |
| 1 1 1 1 | 11 1 2 2 | 67 57 | (-) 2268 | -0.028406 |
| 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | 0.012135 |
| 1 1 1 1 | 14 1 2 2 | 70 57 | (-) 2472 | 0.016680 |
| 1 1 1 1 | 15 1 2 2 | 71 57 | (-) 2542 | 0.008968 |
| 1 1 1 1 | 16 1 2 2 | 72 57 | (-) 2613 | 0.021663 |
| 1 1 1 1 | 18 1 2 2 | 74 57 | (-) 2758 | -0.027042 |
| 1 1 1 1 | 28 1 2 2 | 84 57 | (-) 3543 | -0.012717 |
| 1 1 1 1 | 11 2 2 2 | 67 58 | (-) 2269 | -0.010942 |
| 1 1 1 1 | 16 2 2 2 | 72 58 | (-) 2614 | 0.008451 |
| 1 1 1 1 | 18 2 2 2 | 74 58 | (-) 2759 | -0.010748 |
| 1 1 1 1 | 11 3 2 2 | 67 59 | (-) 2270 | -0.008727 |
| 1 1 1 1 | 16 3 2 2 | 72 59 | (-) 2615 | 0.007564 |
| 1 1 1 1 | 18 3 2 2 | 74 59 | (-) 2760 | -0.009021 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (+) 6385 | -0.017147 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | -0.019332 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | (+) 6498 | 0.023276 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | 0.026318 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | 0.032751 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | 0.035797 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | (+) 6727 | 0.020584 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | (-) 6727 | 0.022756 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | (+) 7078 | 0.029952 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | (-) 7078 | 0.032767 |
| 2 1 2 1 | 9 1 1 2 | 121 57 | (+) 7317 | 0.016659 |
| 2 1 2 1 | 9 1 1 2 | 121 57 | (-) 7317 | 0.017972 |
| 2 1 2 1 | 10 1 1 2 | 122 57 | (+) 7438 | -0.016108 |
| 2 1 2 1 | 10 1 1 2 | 122 57 | (-) 7438 | -0.016865 |
| 2 1 2 1 | 13 1 1 2 | 125 57 | (+) 7807 | 0.008022 |
| 2 1 2 1 | 13 1 1 2 | 125 57 | (-) 7807 | 0.008137 |
| 2 1 2 1 | 15 1 1 2 | 127 57 | (+) 8058 | -0.011157 |
| 2 1 2 1 | 15 1 1 2 | 127 57 | (-) 8058 | -0.012405 |
| 2 1 2 1 | 17 1 1 2 | 129 57 | (+) 8313 | -0.008589 |
| 2 1 2 1 | 17 1 1 2 | 129 57 | (-) 8313 | -0.008327 |
| 2 1 2 1 | 18 1 1 2 | 130 57 | (+) 8442 | 0.008156 |
| 2 1 2 1 | 18 1 1 2 | 130 57 | (-) 8442 | 0.009239 |
| 2 1 2 1 | 2 2 1 2 | 114 58 | (+) 6499 | 0.007796 |
| 2 1 2 1 | 2 2 1 2 | 114 58 | (-) 6499 | 0.009874 |
| 2 1 2 1 | 3 2 1 2 | 115 58 | (+) 6613 | 0.011919 |
| 2 1 2 1 | 3 2 1 2 | 115 58 | (-) 6613 | 0.013604 |
| 2 1 2 1 | 4 2 1 2 | 116 58 | (+) 6728 | 0.007453 |
| 2 1 2 1 | 4 2 1 2 | 116 58 | (-) 6728 | 0.008780 |
| 2 1 2 1 | 7 2 1 2 | 119 58 | (+) 7079 | 0.011640 |
| 2 1 2 1 | 7 2 1 2 | 119 58 | (-) 7079 | 0.012907 |
| 2 1 2 1 | 2 3 1 2 | 114 59 | (+) 6500 | 0.007877 |
| 2 1 2 1 | 2 3 1 2 | 114 59 | (-) 6500 | 0.008941 |
| 2 1 2 1 | 3 3 1 2 | 115 59 | (+) 6614 | 0.010115 |
| 2 1 2 1 | 3 3 1 2 | 115 59 | (-) 6614 | 0.010924 |
| 2 1 2 1 | 4 3 1 2 | 116 59 | (+) 6729 | 0.007609 |
| 2 1 2 1 | 4 3 1 2 | 116 59 | (-) 6729 | 0.008537 |
| 2 1 2 1 | 7 3 1 2 | 119 59 | (+) 7080 | 0.009759 |
| 2 1 2 1 | 7 3 1 2 | 119 59 | (-) 7080 | 0.010604 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (+) 10353 | -0.017147 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | -0.019332 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | (+) 10497 | 0.023276 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | 0.026318 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | 0.032751 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | 0.035797 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | (+) 10788 | 0.020584 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | (-) 10788 | 0.022756 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | (+) 11232 | 0.029952 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | (-) 11232 | 0.032767 |
| 3 1 3 1 | 9 1 1 2 | 152 57 | (+) 11533 | 0.016659 |
| 3 1 3 1 | 9 1 1 2 | 152 57 | (-) 11533 | 0.017972 |
| 3 1 3 1 | 10 1 1 2 | 153 57 | (+) 11685 | -0.016108 |
| 3 1 3 1 | 10 1 1 2 | 153 57 | (-) 11685 | -0.016865 |
| 3 1 3 1 | 13 1 1 2 | 156 57 | (+) 12147 | 0.008022 |
| 3 1 3 1 | 13 1 1 2 | 156 57 | (-) 12147 | 0.008137 |
| 3 1 3 1 | 15 1 1 2 | 158 57 | (+) 12460 | -0.011157 |
| 3 1 3 1 | 15 1 1 2 | 158 57 | (-) 12460 | -0.012405 |
| 3 1 3 1 | 17 1 1 2 | 160 57 | (+) 12777 | -0.008589 |
| 3 1 3 1 | 17 1 1 2 | 160 57 | (-) 12777 | -0.008327 |
| 3 1 3 1 | 18 1 1 2 | 161 57 | (+) 12937 | 0.008156 |
| 3 1 3 1 | 18 1 1 2 | 161 57 | (-) 12937 | 0.009239 |
| 3 1 3 1 | 2 2 1 2 | 145 58 | (+) 10498 | 0.007796 |
| 3 1 3 1 | 2 2 1 2 | 145 58 | (-) 10498 | 0.009874 |
| 3 1 3 1 | 3 2 1 2 | 146 58 | (+) 10643 | 0.011919 |
| 3 1 3 1 | 3 2 1 2 | 146 58 | (-) 10643 | 0.013604 |
| 3 1 3 1 | 4 2 1 2 | 147 58 | (+) 10789 | 0.007453 |
| 3 1 3 1 | 4 2 1 2 | 147 58 | (-) 10789 | 0.008780 |
| 3 1 3 1 | 7 2 1 2 | 150 58 | (+) 11233 | 0.011640 |
| 3 1 3 1 | 7 2 1 2 | 150 58 | (-) 11233 | 0.012907 |
| 3 1 3 1 | 2 3 1 2 | 145 59 | (+) 10499 | 0.007877 |
| 3 1 3 1 | 2 3 1 2 | 145 59 | (-) 10499 | 0.008941 |
| 3 1 3 1 | 3 3 1 2 | 146 59 | (+) 10644 | 0.010115 |
| 3 1 3 1 | 3 3 1 2 | 146 59 | (-) 10644 | 0.010924 |
| 3 1 3 1 | 4 3 1 2 | 147 59 | (+) 10790 | 0.007609 |
| 3 1 3 1 | 4 3 1 2 | 147 59 | (-) 10790 | 0.008537 |
| 3 1 3 1 | 7 3 1 2 | 150 59 | (+) 11234 | 0.009759 |
| 3 1 3 1 | 7 3 1 2 | 150 59 | (-) 11234 | 0.010604 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.196753
Printed all double excitations greater than 0.007178
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4489 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3338 %
Double Excitation Contribution (+/-): 1.0674 % / 1.5988 %
||T1||/||T2|| : 6.0421
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 | | 0.566208 |
| 2 2 | 2 1 | 114 | | -0.344780 |
| 3 3 | 1 1 | 144 | | 0.566208 |
| 3 3 | 2 1 | 145 | | -0.344780 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 13 1 1 | 113 13 | (+) 6341 | -0.007327 |
| 2 1 2 1 | 1 13 1 1 | 113 13 | (-) 6341 | 0.007916 |
| 2 1 2 1 | 1 4 1 2 | 113 60 | (+) 6388 | 0.007248 |
| 2 1 2 1 | 1 4 1 2 | 113 60 | (-) 6388 | -0.007573 |
| 2 1 2 1 | 1 6 1 2 | 113 62 | (+) 6390 | 0.007879 |
| 2 1 2 1 | 1 6 1 2 | 113 62 | (-) 6390 | -0.008166 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | (+) 6391 | -0.009826 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | (-) 6391 | 0.010545 |
| 2 1 2 1 | 1 8 1 2 | 113 64 | (+) 6392 | -0.009769 |
| 2 1 2 1 | 1 8 1 2 | 113 64 | (-) 6392 | 0.010178 |
| 2 1 2 1 | 1 11 1 2 | 113 67 | (+) 6395 | -0.015665 |
| 2 1 2 1 | 1 11 1 2 | 113 67 | (-) 6395 | 0.016611 |
| 2 1 2 1 | 2 11 1 2 | 114 67 | (+) 6508 | 0.008402 |
| 2 1 2 1 | 2 11 1 2 | 114 67 | (-) 6508 | -0.008891 |
| 2 1 2 1 | 1 13 1 2 | 113 69 | (-) 6397 | -0.006729 |
| 2 1 2 1 | 1 14 1 2 | 113 70 | (+) 6398 | 0.008427 |
| 2 1 2 1 | 1 14 1 2 | 113 70 | (-) 6398 | -0.008753 |
| 2 1 2 1 | 1 15 1 2 | 113 71 | (-) 6399 | -0.006546 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | 0.011405 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | -0.012172 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | (+) 6513 | -0.006874 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | 0.007291 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | -0.014165 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | 0.014926 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | (+) 6515 | 0.008252 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | (-) 6515 | -0.008660 |
| 2 1 2 1 | 1 28 1 2 | 113 84 | (+) 6412 | -0.006819 |
| 2 1 2 1 | 1 28 1 2 | 113 84 | (-) 6412 | 0.007218 |
| 3 1 3 1 | 1 13 1 1 | 144 13 | (+) 10309 | -0.007327 |
| 3 1 3 1 | 1 13 1 1 | 144 13 | (-) 10309 | 0.007916 |
| 3 1 3 1 | 1 4 1 2 | 144 60 | (+) 10356 | 0.007248 |
| 3 1 3 1 | 1 4 1 2 | 144 60 | (-) 10356 | -0.007573 |
| 3 1 3 1 | 1 6 1 2 | 144 62 | (+) 10358 | 0.007879 |
| 3 1 3 1 | 1 6 1 2 | 144 62 | (-) 10358 | -0.008166 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | (+) 10359 | -0.009826 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | (-) 10359 | 0.010545 |
| 3 1 3 1 | 1 8 1 2 | 144 64 | (+) 10360 | -0.009769 |
| 3 1 3 1 | 1 8 1 2 | 144 64 | (-) 10360 | 0.010178 |
| 3 1 3 1 | 1 11 1 2 | 144 67 | (+) 10363 | -0.015665 |
| 3 1 3 1 | 1 11 1 2 | 144 67 | (-) 10363 | 0.016611 |
| 3 1 3 1 | 2 11 1 2 | 145 67 | (+) 10507 | 0.008402 |
| 3 1 3 1 | 2 11 1 2 | 145 67 | (-) 10507 | -0.008891 |
| 3 1 3 1 | 1 13 1 2 | 144 69 | (-) 10365 | -0.006729 |
| 3 1 3 1 | 1 14 1 2 | 144 70 | (+) 10366 | 0.008427 |
| 3 1 3 1 | 1 14 1 2 | 144 70 | (-) 10366 | -0.008753 |
| 3 1 3 1 | 1 15 1 2 | 144 71 | (-) 10367 | -0.006546 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | 0.011405 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | -0.012172 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | (+) 10512 | -0.006874 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | 0.007291 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | -0.014165 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | 0.014926 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | (+) 10514 | 0.008252 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | (-) 10514 | -0.008660 |
| 3 1 3 1 | 1 28 1 2 | 144 84 | (+) 10380 | -0.006819 |
| 3 1 3 1 | 1 28 1 2 | 144 84 | (-) 10380 | 0.007218 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.011544 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | 0.025263 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.014534 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.024418 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.014832 |
| 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | -0.013124 |
| 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | -0.008314 |
| 2 2 2 2 | 17 1 1 1 | 129 113 | (-) 8369 | -0.007266 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | -0.011384 |
| 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | -0.007263 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | -0.013954 |
| 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.007725 |
| 2 2 2 2 | 10 2 1 1 | 122 114 | (-) 7495 | 0.007900 |
| 3 2 3 2 | 1 1 1 1 | 144 113 | (+) 10409 | -0.023857 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | 0.022012 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | (-) 10553 | 0.010013 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | 0.024411 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | 0.021935 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | 0.014341 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | 0.012546 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | 0.019548 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | 0.021269 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | (+) 11589 | 0.011689 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | 0.012907 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | (+) 11741 | -0.010110 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | (-) 11741 | -0.011383 |
| 3 2 3 2 | 15 1 1 1 | 158 113 | (+) 12516 | -0.006677 |
| 3 2 3 2 | 15 1 1 1 | 158 113 | (-) 12516 | -0.007479 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | 0.022012 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | (-) 10410 | -0.010013 |
| 3 2 3 2 | 2 2 1 1 | 145 114 | (+) 10554 | -0.017850 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | -0.014508 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | -0.009857 |
| 3 2 3 2 | 4 2 1 1 | 147 114 | (+) 10845 | -0.010388 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | -0.010978 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | -0.012073 |
| 3 2 3 2 | 9 2 1 1 | 152 114 | (-) 11590 | -0.006645 |
| 3 2 3 2 | 10 2 1 1 | 153 114 | (-) 11742 | 0.006834 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | 0.024411 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | -0.021935 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | -0.014508 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | 0.009857 |
| 3 2 3 2 | 3 3 1 1 | 146 115 | (+) 10700 | -0.008776 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | 0.014341 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | -0.012546 |
| 3 2 3 2 | 2 4 1 1 | 145 116 | (+) 10556 | -0.010388 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | 0.019548 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | -0.021269 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | -0.010978 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | 0.012073 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | (+) 10417 | 0.011689 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | -0.012907 |
| 3 2 3 2 | 2 9 1 1 | 145 121 | (-) 10561 | 0.006645 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | (+) 10418 | -0.010110 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | (-) 10418 | 0.011383 |
| 3 2 3 2 | 2 10 1 1 | 145 122 | (-) 10562 | -0.006834 |
| 3 2 3 2 | 1 15 1 1 | 144 127 | (+) 10423 | -0.006677 |
| 3 2 3 2 | 1 15 1 1 | 144 127 | (-) 10423 | 0.007479 |
| 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | 0.011544 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | 0.025263 |
| 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | 0.014534 |
| 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | 0.024418 |
| 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | 0.014832 |
| 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | -0.013124 |
| 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | -0.008314 |
| 3 3 3 3 | 17 1 1 1 | 160 144 | (-) 12864 | -0.007266 |
| 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | -0.011384 |
| 3 3 3 3 | 4 2 1 1 | 147 145 | (-) 10876 | -0.007263 |
| 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | -0.013954 |
| 3 3 3 3 | 9 2 1 1 | 152 145 | (-) 11621 | -0.007725 |
| 3 3 3 3 | 10 2 1 1 | 153 145 | (-) 11773 | 0.007900 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9482
Printed all single excitations greater than 0.197316
Printed all double excitations greater than 0.006531
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.5391 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1857 %
Double Excitation Contribution (+/-): 0.8360 % / 1.9783 %
||T1||/||T2|| : 5.8764
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 | | 0.580369 |
| 2 2 | 2 1 | 114 | | -0.336111 |
| 3 3 | 1 1 | 144 | | -0.580369 |
| 3 3 | 2 1 | 145 | | 0.336111 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 13 1 1 | 113 13 | (+) 6341 | -0.007518 |
| 2 1 2 1 | 1 13 1 1 | 113 13 | (-) 6341 | 0.008176 |
| 2 1 2 1 | 1 4 1 2 | 113 60 | (+) 6388 | 0.007306 |
| 2 1 2 1 | 1 4 1 2 | 113 60 | (-) 6388 | -0.007920 |
| 2 1 2 1 | 1 6 1 2 | 113 62 | (+) 6390 | 0.007980 |
| 2 1 2 1 | 1 6 1 2 | 113 62 | (-) 6390 | -0.008546 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | (+) 6391 | -0.010053 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | (-) 6391 | 0.011040 |
| 2 1 2 1 | 1 8 1 2 | 113 64 | (+) 6392 | -0.009920 |
| 2 1 2 1 | 1 8 1 2 | 113 64 | (-) 6392 | 0.010588 |
| 2 1 2 1 | 1 11 1 2 | 113 67 | (+) 6395 | -0.016032 |
| 2 1 2 1 | 1 11 1 2 | 113 67 | (-) 6395 | 0.017210 |
| 2 1 2 1 | 2 11 1 2 | 114 67 | (+) 6508 | 0.008111 |
| 2 1 2 1 | 2 11 1 2 | 114 67 | (-) 6508 | -0.008827 |
| 2 1 2 1 | 1 13 1 2 | 113 69 | (-) 6397 | -0.006953 |
| 2 1 2 1 | 1 14 1 2 | 113 70 | (+) 6398 | 0.008609 |
| 2 1 2 1 | 1 14 1 2 | 113 70 | (-) 6398 | -0.009039 |
| 2 1 2 1 | 1 15 1 2 | 113 71 | (-) 6399 | -0.006750 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | 0.011703 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | -0.012553 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | 0.007197 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | -0.014559 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | 0.015366 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | (+) 6515 | 0.008065 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | (-) 6515 | -0.008502 |
| 2 1 2 1 | 1 28 1 2 | 113 84 | (+) 6412 | -0.007024 |
| 2 1 2 1 | 1 28 1 2 | 113 84 | (-) 6412 | 0.007408 |
| 3 1 3 1 | 1 13 1 1 | 144 13 | (+) 10309 | 0.007518 |
| 3 1 3 1 | 1 13 1 1 | 144 13 | (-) 10309 | -0.008176 |
| 3 1 3 1 | 1 4 1 2 | 144 60 | (+) 10356 | -0.007306 |
| 3 1 3 1 | 1 4 1 2 | 144 60 | (-) 10356 | 0.007920 |
| 3 1 3 1 | 1 6 1 2 | 144 62 | (+) 10358 | -0.007980 |
| 3 1 3 1 | 1 6 1 2 | 144 62 | (-) 10358 | 0.008546 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | (+) 10359 | 0.010053 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | (-) 10359 | -0.011040 |
| 3 1 3 1 | 1 8 1 2 | 144 64 | (+) 10360 | 0.009920 |
| 3 1 3 1 | 1 8 1 2 | 144 64 | (-) 10360 | -0.010588 |
| 3 1 3 1 | 1 11 1 2 | 144 67 | (+) 10363 | 0.016032 |
| 3 1 3 1 | 1 11 1 2 | 144 67 | (-) 10363 | -0.017210 |
| 3 1 3 1 | 2 11 1 2 | 145 67 | (+) 10507 | -0.008111 |
| 3 1 3 1 | 2 11 1 2 | 145 67 | (-) 10507 | 0.008827 |
| 3 1 3 1 | 1 13 1 2 | 144 69 | (-) 10365 | 0.006953 |
| 3 1 3 1 | 1 14 1 2 | 144 70 | (+) 10366 | -0.008609 |
| 3 1 3 1 | 1 14 1 2 | 144 70 | (-) 10366 | 0.009039 |
| 3 1 3 1 | 1 15 1 2 | 144 71 | (-) 10367 | 0.006750 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | -0.011703 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | 0.012553 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | -0.007197 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | 0.014559 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | -0.015366 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | (+) 10514 | -0.008065 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | (-) 10514 | 0.008502 |
| 3 1 3 1 | 1 28 1 2 | 144 84 | (+) 10380 | 0.007024 |
| 3 1 3 1 | 1 28 1 2 | 144 84 | (-) 10380 | -0.007408 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.012289 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | 0.026466 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.015167 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.025239 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.015279 |
| 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | -0.013504 |
| 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | -0.008532 |
| 2 2 2 2 | 17 1 1 1 | 129 113 | (-) 8369 | -0.007461 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | -0.011543 |
| 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | -0.007317 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | -0.013834 |
| 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.007570 |
| 2 2 2 2 | 10 2 1 1 | 122 114 | (-) 7495 | 0.007769 |
| 3 2 3 2 | 1 1 1 1 | 144 113 | (-) 10409 | -0.026791 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | 0.009941 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | (-) 10553 | 0.024457 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | 0.021464 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | 0.027125 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | 0.012189 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | 0.015958 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | 0.020616 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | 0.021674 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | (+) 11589 | 0.012351 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | 0.012999 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | (+) 11741 | -0.010891 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | (-) 11741 | -0.011268 |
| 3 2 3 2 | 15 1 1 1 | 158 113 | (+) 12516 | -0.007329 |
| 3 2 3 2 | 15 1 1 1 | 158 113 | (-) 12516 | -0.007264 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | -0.009941 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | (-) 10410 | 0.024457 |
| 3 2 3 2 | 2 2 1 1 | 145 114 | (-) 10554 | -0.019382 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | -0.009350 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | -0.015391 |
| 3 2 3 2 | 4 2 1 1 | 147 114 | (-) 10845 | -0.011187 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | -0.011323 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | -0.011582 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | -0.021464 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | 0.027125 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | 0.009350 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | -0.015391 |
| 3 2 3 2 | 3 3 1 1 | 146 115 | (-) 10700 | -0.008910 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | -0.012189 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | 0.015958 |
| 3 2 3 2 | 2 4 1 1 | 145 116 | (-) 10556 | -0.011187 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | -0.020616 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | 0.021674 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | 0.011323 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | -0.011582 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | (+) 10417 | -0.012351 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | 0.012999 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | (+) 10418 | 0.010891 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | (-) 10418 | -0.011268 |
| 3 2 3 2 | 1 15 1 1 | 144 127 | (+) 10423 | 0.007329 |
| 3 2 3 2 | 1 15 1 1 | 144 127 | (-) 10423 | -0.007264 |
| 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | -0.012289 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | -0.026466 |
| 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | -0.015167 |
| 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | -0.025239 |
| 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | -0.015279 |
| 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | 0.013504 |
| 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | 0.008532 |
| 3 3 3 3 | 17 1 1 1 | 160 144 | (-) 12864 | 0.007461 |
| 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | 0.011543 |
| 3 3 3 3 | 4 2 1 1 | 147 145 | (-) 10876 | 0.007317 |
| 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | 0.013834 |
| 3 3 3 3 | 9 2 1 1 | 152 145 | (-) 11621 | 0.007570 |
| 3 3 3 3 | 10 2 1 1 | 153 145 | (-) 11773 | -0.007769 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9597
Printed all single excitations greater than 0.197166
Printed all double excitations greater than 0.006710
*******************************************************************************
--------------------------
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. 64
Start vector guessed from diagonal
... selected element no. 65
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2145382750 5.8378834298
2 0.2898318177 7.8867249484
3 0.2941627634 8.0045759764
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.087012867193252
@@ 2 2 -107.011719324505094
@@ 2 3 -107.007388378785436
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8379 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8014 %
Double Excitation Contribution : 8.1986 %
||T1||/||T2|| : 3.3462
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 | | 0.824166 |
| 1 2 | 2 1 | 64 | | 0.335683 |
| 1 2 | 3 1 | 65 | | 0.269796 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 26 2 2 | 48 82 | 10902 | 0.061930 |
| 2 1 1 1 | 18 26 2 2 | 49 82 | 10903 | 0.080629 |
| 2 1 1 1 | 22 26 2 2 | 53 82 | 10907 | 0.070839 |
| 1 1 2 1 | 18 26 1 2 | 80 82 | 10934 | 0.069627 |
| 1 1 2 1 | 22 26 1 2 | 84 82 | 10938 | 0.062175 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9428
Printed all single excitations greater than 0.191626
Printed all double excitations greater than 0.057267
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8867 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0053 %
Double Excitation Contribution : 7.9947 %
||T1||/||T2|| : 3.3924
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 | | -0.807371 |
| 2 1 | 2 2 | 33 | | 0.459127 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 15 42 1 1 | 15 42 | 5509 | -0.072195 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | 5513 | -0.063686 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | 5540 | -0.070748 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | 5544 | -0.063132 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9386
Printed all single excitations greater than 0.191839
Printed all double excitations greater than 0.056550
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.0046 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0035 %
Double Excitation Contribution : 7.9965 %
||T1||/||T2|| : 3.3920
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 64 | | 0.704437 |
| 1 2 | 3 1 | 65 | | -0.473842 |
| 1 2 | 4 1 | 66 | | 0.302201 |
| 1 2 | 7 1 | 69 | | 0.240580 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 27 27 1 2 | 89 83 | 11077 | 0.073259 |
| 1 1 2 1 | 31 27 1 2 | 93 83 | 11081 | 0.061157 |
| 4 1 3 1 | 2 27 1 2 | 120 83 | 11108 | 0.061425 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9396
Printed all single excitations greater than 0.191837
Printed all double excitations greater than 0.056556
*******************************************************************************
--------------------------
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. 64
Start vector guessed from diagonal
... selected element no. 65
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2140497704 5.8245905415
2 0.2889037528 7.8614710162
3 0.2921484992 7.9497650585
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.087501371865173
@@ 2 2 -107.012647389464007
@@ 2 3 -107.009402643015179
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8246 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0053 %
Double Excitation Contribution (+/-): 0.9525 % / 2.0422 %
||T1||/||T2|| : 5.6915
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 | | 0.841126 |
| 1 2 | 2 1 | 64 | | 0.352824 |
| 1 2 | 3 1 | 65 | | 0.272075 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | -0.040173 |
| 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | -0.036013 |
| 1 1 2 1 | 18 26 1 2 | 80 82 | (-) 10934 | -0.035479 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9540
Printed all single excitations greater than 0.196983
Printed all double excitations greater than 0.034610
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8615 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9117 %
Double Excitation Contribution (+/-): 1.0702 % / 2.0181 %
||T1||/||T2|| : 5.6018
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 | | -0.820772 |
| 2 1 | 2 2 | 33 | | 0.477415 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.036104 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.035887 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9509
Printed all single excitations greater than 0.196887
Printed all double excitations greater than 0.035147
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.9498 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0406 %
Double Excitation Contribution (+/-): 0.9462 % / 2.0132 %
||T1||/||T2|| : 5.7263
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 | | -0.218756 |
| 1 2 | 2 1 | 64 | | 0.710559 |
| 1 2 | 3 1 | 65 | | -0.470082 |
| 1 2 | 4 1 | 66 | | 0.324129 |
| 1 2 | 7 1 | 69 | | 0.268709 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 26 2 2 | 47 82 | (-) 10901 | -0.007173 |
| 2 1 1 1 | 17 26 2 2 | 48 82 | (-) 10902 | 0.009118 |
| 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | 0.012868 |
| 2 1 1 1 | 19 26 2 2 | 50 82 | (-) 10904 | 0.007768 |
| 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | 0.010230 |
| 2 1 1 1 | 3 27 2 2 | 34 83 | (-) 11022 | -0.009000 |
| 2 1 1 1 | 5 27 2 2 | 36 83 | (-) 11024 | -0.010376 |
| 2 1 1 1 | 6 27 2 2 | 37 83 | (-) 11025 | 0.014553 |
| 2 1 1 1 | 7 27 2 2 | 38 83 | (-) 11026 | 0.011987 |
| 2 1 1 1 | 10 27 2 2 | 41 83 | (-) 11029 | 0.021715 |
| 2 1 1 1 | 12 27 2 2 | 43 83 | (-) 11031 | -0.008650 |
| 2 1 1 1 | 13 27 2 2 | 44 83 | (-) 11032 | -0.009718 |
| 2 1 1 1 | 14 27 2 2 | 45 83 | (-) 11033 | -0.009942 |
| 2 1 1 1 | 15 27 2 2 | 46 83 | (-) 11034 | -0.014878 |
| 2 1 1 1 | 17 27 2 2 | 48 83 | (-) 11036 | 0.018724 |
| 2 1 1 1 | 27 27 2 2 | 58 83 | (-) 11046 | 0.008898 |
| 2 1 1 1 | 1 29 1 2 | 1 85 | (-) 11257 | 0.012864 |
| 2 1 1 1 | 2 29 1 2 | 2 85 | (-) 11258 | -0.010735 |
| 2 1 1 1 | 24 29 1 2 | 24 85 | (+) 11280 | 0.009949 |
| 2 1 1 1 | 24 29 1 2 | 24 85 | (-) 11280 | -0.010774 |
| 2 1 1 1 | 25 29 1 2 | 25 85 | (+) 11281 | -0.012882 |
| 2 1 1 1 | 25 29 1 2 | 25 85 | (-) 11281 | 0.013951 |
| 2 1 1 1 | 26 29 1 2 | 26 85 | (+) 11282 | -0.019136 |
| 2 1 1 1 | 26 29 1 2 | 26 85 | (-) 11282 | 0.020432 |
| 2 1 1 1 | 27 29 1 2 | 27 85 | (+) 11283 | -0.010564 |
| 2 1 1 1 | 27 29 1 2 | 27 85 | (-) 11283 | 0.011444 |
| 2 1 1 1 | 30 29 1 2 | 30 85 | (+) 11286 | -0.016490 |
| 2 1 1 1 | 30 29 1 2 | 30 85 | (-) 11286 | 0.017641 |
| 2 1 1 1 | 1 29 2 2 | 32 85 | (+) 11288 | -0.010509 |
| 2 1 1 1 | 1 29 2 2 | 32 85 | (-) 11288 | 0.011328 |
| 2 1 1 1 | 2 29 2 2 | 33 85 | (+) 11289 | 0.008633 |
| 2 1 1 1 | 2 29 2 2 | 33 85 | (-) 11289 | -0.009267 |
| 2 1 1 1 | 3 30 2 2 | 34 86 | (-) 11424 | -0.010267 |
| 2 1 1 1 | 4 30 2 2 | 35 86 | (-) 11425 | -0.012582 |
| 2 1 1 1 | 5 30 2 2 | 36 86 | (-) 11426 | -0.009201 |
| 2 1 1 1 | 8 30 2 2 | 39 86 | (-) 11429 | -0.012754 |
| 2 1 1 1 | 10 30 2 2 | 41 86 | (-) 11431 | -0.007474 |
| 2 1 1 1 | 11 30 2 2 | 42 86 | (-) 11432 | 0.007007 |
| 2 1 1 1 | 27 32 2 2 | 58 88 | (+) 11716 | -0.009561 |
| 2 1 1 1 | 21 34 1 2 | 21 90 | (-) 11947 | -0.008034 |
| 2 1 1 1 | 25 34 1 2 | 25 90 | (-) 11951 | -0.008573 |
| 2 1 1 1 | 27 34 1 2 | 27 90 | (-) 11953 | -0.007076 |
| 2 1 1 1 | 21 34 2 2 | 52 90 | (-) 11978 | -0.008626 |
| 2 1 1 1 | 25 34 2 2 | 56 90 | (-) 11982 | -0.008041 |
| 2 1 1 1 | 4 35 1 2 | 4 91 | (+) 12064 | 0.011062 |
| 2 1 1 1 | 5 35 1 2 | 5 91 | (+) 12065 | -0.008350 |
| 2 1 1 1 | 14 41 1 2 | 14 97 | (+) 12878 | 0.009223 |
| 2 1 1 1 | 16 44 1 2 | 16 100 | (+) 13282 | -0.008872 |
| 2 1 1 1 | 25 45 2 2 | 56 101 | (+) 13456 | -0.013820 |
| 2 1 1 1 | 26 45 2 2 | 57 101 | (+) 13457 | 0.009555 |
| 2 1 1 1 | 2 48 1 2 | 2 104 | (+) 13804 | 0.017705 |
| 2 1 1 1 | 3 48 1 2 | 3 104 | (+) 13805 | -0.011880 |
| 2 1 1 1 | 4 48 1 2 | 4 104 | (+) 13806 | 0.007731 |
| 1 1 2 1 | 17 26 1 2 | 79 82 | (+) 10933 | -0.007563 |
| 1 1 2 1 | 17 26 1 2 | 79 82 | (-) 10933 | 0.008175 |
| 1 1 2 1 | 18 26 1 2 | 80 82 | (+) 10934 | -0.010650 |
| 1 1 2 1 | 18 26 1 2 | 80 82 | (-) 10934 | 0.010249 |
| 1 1 2 1 | 19 26 1 2 | 81 82 | (-) 10935 | 0.006991 |
| 1 1 2 1 | 22 26 1 2 | 84 82 | (+) 10938 | -0.008414 |
| 1 1 2 1 | 22 26 1 2 | 84 82 | (-) 10938 | 0.008718 |
| 1 1 2 1 | 53 26 1 2 | 115 82 | (-) 10969 | -0.007873 |
| 1 1 2 1 | 54 26 1 2 | 116 82 | (-) 10970 | 0.007068 |
| 1 1 2 1 | 25 27 1 2 | 87 83 | (-) 11075 | 0.017473 |
| 1 1 2 1 | 26 27 1 2 | 88 83 | (-) 11076 | -0.023139 |
| 1 1 2 1 | 27 27 1 2 | 89 83 | (-) 11077 | -0.033751 |
| 1 1 2 1 | 28 27 1 2 | 90 83 | (-) 11078 | -0.018756 |
| 1 1 2 1 | 31 27 1 2 | 93 83 | (-) 11081 | -0.029931 |
| 1 1 2 1 | 33 27 1 2 | 95 83 | (-) 11083 | -0.019730 |
| 1 1 2 1 | 34 27 1 2 | 96 83 | (-) 11084 | 0.015945 |
| 1 1 2 1 | 37 27 1 2 | 99 83 | (-) 11087 | -0.007909 |
| 1 1 2 1 | 39 27 1 2 | 101 83 | (-) 11089 | 0.009765 |
| 1 1 2 1 | 41 27 1 2 | 103 83 | (-) 11091 | 0.009443 |
| 1 1 2 1 | 56 27 1 2 | 118 83 | (+) 11106 | -0.014028 |
| 1 1 2 1 | 56 27 1 2 | 118 83 | (-) 11106 | 0.015812 |
| 1 1 2 1 | 15 28 1 2 | 77 84 | (-) 11199 | -0.009430 |
| 1 1 2 1 | 16 28 1 2 | 78 84 | (-) 11200 | -0.008495 |
| 1 1 2 1 | 19 28 1 2 | 81 84 | (-) 11203 | -0.014250 |
| 1 1 2 1 | 22 28 1 2 | 84 84 | (-) 11206 | 0.007103 |
| 1 1 2 1 | 24 28 1 2 | 86 84 | (-) 11208 | 0.010291 |
| 1 1 2 1 | 26 28 1 2 | 88 84 | (-) 11210 | -0.012495 |
| 1 1 2 1 | 50 29 1 2 | 112 85 | (+) 11368 | -0.008094 |
| 1 1 2 1 | 51 29 1 2 | 113 85 | (+) 11369 | 0.007996 |
| 1 1 2 1 | 3 30 1 2 | 65 86 | (+) 11455 | 0.008378 |
| 1 1 2 1 | 3 30 1 2 | 65 86 | (-) 11455 | -0.009090 |
| 1 1 2 1 | 4 30 1 2 | 66 86 | (+) 11456 | 0.009829 |
| 1 1 2 1 | 4 30 1 2 | 66 86 | (-) 11456 | -0.012512 |
| 1 1 2 1 | 5 30 1 2 | 67 86 | (+) 11457 | 0.007509 |
| 1 1 2 1 | 5 30 1 2 | 67 86 | (-) 11457 | -0.007972 |
| 1 1 2 1 | 8 30 1 2 | 70 86 | (+) 11460 | 0.010354 |
| 1 1 2 1 | 8 30 1 2 | 70 86 | (-) 11460 | -0.011745 |
| 1 1 2 1 | 36 33 1 2 | 98 89 | (+) 11890 | 0.012863 |
| 1 1 2 1 | 37 33 1 2 | 99 89 | (+) 11891 | -0.007133 |
| 1 1 2 1 | 45 33 1 2 | 107 89 | (-) 11899 | 0.006999 |
| 1 1 2 1 | 8 41 1 2 | 70 97 | (+) 12934 | -0.007914 |
| 1 1 2 1 | 48 42 1 2 | 110 98 | (+) 13108 | -0.009154 |
| 4 1 3 1 | 3 26 1 2 | 121 82 | (-) 10975 | 0.010124 |
| 4 1 3 1 | 4 26 1 2 | 122 82 | (-) 10976 | -0.007899 |
| 4 1 3 1 | 13 26 1 2 | 131 82 | (-) 10985 | 0.008211 |
| 4 1 3 1 | 1 27 1 2 | 119 83 | (+) 11107 | 0.018532 |
| 4 1 3 1 | 1 27 1 2 | 119 83 | (-) 11107 | -0.020011 |
| 4 1 3 1 | 2 27 1 2 | 120 83 | (+) 11108 | 0.027107 |
| 4 1 3 1 | 2 27 1 2 | 120 83 | (-) 11108 | -0.030823 |
| 4 1 3 1 | 3 27 1 2 | 121 83 | (+) 11109 | 0.014737 |
| 4 1 3 1 | 3 27 1 2 | 121 83 | (-) 11109 | -0.015947 |
| 4 1 3 1 | 6 27 1 2 | 124 83 | (+) 11112 | 0.024316 |
| 4 1 3 1 | 6 27 1 2 | 124 83 | (-) 11112 | -0.026609 |
| 4 1 3 1 | 8 27 1 2 | 126 83 | (+) 11114 | 0.016161 |
| 4 1 3 1 | 8 27 1 2 | 126 83 | (-) 11114 | -0.017388 |
| 4 1 3 1 | 9 27 1 2 | 127 83 | (+) 11115 | -0.012755 |
| 4 1 3 1 | 9 27 1 2 | 127 83 | (-) 11115 | 0.013918 |
| 4 1 3 1 | 14 27 1 2 | 132 83 | (+) 11120 | -0.008328 |
| 4 1 3 1 | 14 27 1 2 | 132 83 | (-) 11120 | 0.008786 |
| 4 1 3 1 | 16 27 1 2 | 134 83 | (+) 11122 | -0.007930 |
| 4 1 3 1 | 16 27 1 2 | 134 83 | (-) 11122 | 0.008388 |
| 4 1 3 1 | 9 28 1 2 | 127 84 | (-) 11249 | -0.012239 |
| 4 1 3 1 | 10 28 1 2 | 128 84 | (-) 11250 | 0.015944 |
| 4 1 3 1 | 11 28 1 2 | 129 84 | (-) 11251 | 0.023544 |
| 4 1 3 1 | 12 28 1 2 | 130 84 | (-) 11252 | 0.013218 |
| 4 1 3 1 | 15 28 1 2 | 133 84 | (-) 11255 | 0.020203 |
| 4 1 3 1 | 3 29 1 2 | 121 85 | (-) 11377 | 0.008504 |
| 4 1 3 1 | 10 29 1 2 | 128 85 | (-) 11384 | 0.008179 |
| 4 1 3 1 | 6 38 1 2 | 124 94 | (+) 12586 | 0.019909 |
| 4 1 3 1 | 7 38 1 2 | 125 94 | (+) 12587 | -0.013351 |
| 4 1 3 1 | 8 38 1 2 | 126 94 | (+) 12588 | 0.007623 |
| 4 2 3 2 | 16 4 1 1 | 134 116 | (+) 15544 | 0.008445 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.197018
Printed all double excitations greater than 0.006881
*******************************************************************************
--------------------------
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. 80
Start vector guessed from diagonal
... selected element no. 81
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2145382750 5.8378834298
2 0.2898318177 7.8867249484
3 0.2941627634 8.0045759764
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.087012867193309
@@ 3 2 -107.011719324505080
@@ 3 3 -107.007388378785464
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8379 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8014 %
Double Excitation Contribution : 8.1986 %
||T1||/||T2|| : 3.3462
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 | | 0.824166 |
| 1 3 | 2 1 | 80 | | 0.335683 |
| 1 3 | 3 1 | 81 | | 0.269796 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 47 1 2 | 19 103 | 13687 | 0.069627 |
| 3 1 1 1 | 23 47 1 2 | 23 103 | 13691 | 0.062175 |
| 3 1 1 1 | 18 47 2 2 | 49 103 | 13717 | 0.061930 |
| 3 1 1 1 | 19 47 2 2 | 50 103 | 13718 | 0.080629 |
| 3 1 1 1 | 23 47 2 2 | 54 103 | 13722 | 0.070839 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9428
Printed all single excitations greater than 0.191626
Printed all double excitations greater than 0.057267
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8867 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0053 %
Double Excitation Contribution : 7.9947 %
||T1||/||T2|| : 3.3924
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 | | -0.807371 |
| 3 1 | 2 2 | 33 | | 0.459127 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 15 42 1 1 | 15 42 | 5509 | -0.070748 |
| 3 1 1 1 | 19 42 1 1 | 19 42 | 5513 | -0.063132 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | 5540 | -0.072195 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | 5544 | -0.063686 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9386
Printed all single excitations greater than 0.191839
Printed all double excitations greater than 0.056550
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.0046 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0035 %
Double Excitation Contribution : 7.9965 %
||T1||/||T2|| : 3.3920
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 80 | | 0.704437 |
| 1 3 | 3 1 | 81 | | -0.473842 |
| 1 3 | 4 1 | 82 | | 0.302201 |
| 1 3 | 7 1 | 85 | | 0.240580 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 48 2 2 | 59 104 | 13861 | 0.061425 |
| 1 1 3 1 | 12 48 1 2 | 90 104 | 13892 | 0.073259 |
| 1 1 3 1 | 16 48 1 2 | 94 104 | 13896 | 0.061157 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9396
Printed all single excitations greater than 0.191837
Printed all double excitations greater than 0.056556
*******************************************************************************
--------------------------
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. 80
Start vector guessed from diagonal
... selected element no. 81
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2140497704 5.8245905415
2 0.2889037528 7.8614710162
3 0.2921484992 7.9497650585
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.087501371865230
@@ 3 2 -107.012647389464021
@@ 3 3 -107.009402643015207
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8246 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0053 %
Double Excitation Contribution (+/-): 0.9525 % / 2.0422 %
||T1||/||T2|| : 5.6915
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 | | 0.841126 |
| 1 3 | 2 1 | 80 | | 0.352824 |
| 1 3 | 3 1 | 81 | | 0.272075 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 47 1 2 | 19 103 | (-) 13687 | -0.035479 |
| 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | -0.040173 |
| 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | -0.036013 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9540
Printed all single excitations greater than 0.196983
Printed all double excitations greater than 0.034610
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8615 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9117 %
Double Excitation Contribution (+/-): 1.0702 % / 2.0181 %
||T1||/||T2|| : 5.6018
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 | | -0.820772 |
| 3 1 | 2 2 | 33 | | 0.477415 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.035887 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.036104 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9509
Printed all single excitations greater than 0.196887
Printed all double excitations greater than 0.035147
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.9498 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0406 %
Double Excitation Contribution (+/-): 0.9462 % / 2.0132 %
||T1||/||T2|| : 5.7263
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 | | -0.218756 |
| 1 3 | 2 1 | 80 | | 0.710559 |
| 1 3 | 3 1 | 81 | | -0.470082 |
| 1 3 | 4 1 | 82 | | 0.324129 |
| 1 3 | 7 1 | 85 | | 0.268709 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 47 1 2 | 18 103 | (-) 13686 | 0.008175 |
| 3 1 1 1 | 19 47 1 2 | 19 103 | (-) 13687 | 0.010249 |
| 3 1 1 1 | 20 47 1 2 | 20 103 | (-) 13688 | 0.006991 |
| 3 1 1 1 | 23 47 1 2 | 23 103 | (-) 13691 | 0.008718 |
| 3 1 1 1 | 17 47 2 2 | 48 103 | (-) 13716 | -0.007173 |
| 3 1 1 1 | 18 47 2 2 | 49 103 | (-) 13717 | 0.009118 |
| 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | 0.012868 |
| 3 1 1 1 | 20 47 2 2 | 51 103 | (-) 13719 | 0.007768 |
| 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | 0.010230 |
| 3 1 1 1 | 4 48 1 2 | 4 104 | (-) 13806 | -0.009000 |
| 3 1 1 1 | 6 48 1 2 | 6 104 | (-) 13808 | -0.010376 |
| 3 1 1 1 | 7 48 1 2 | 7 104 | (-) 13809 | 0.014553 |
| 3 1 1 1 | 8 48 1 2 | 8 104 | (-) 13810 | 0.011987 |
| 3 1 1 1 | 11 48 1 2 | 11 104 | (-) 13813 | 0.021715 |
| 3 1 1 1 | 13 48 1 2 | 13 104 | (-) 13815 | -0.008650 |
| 3 1 1 1 | 14 48 1 2 | 14 104 | (-) 13816 | -0.009718 |
| 3 1 1 1 | 15 48 1 2 | 15 104 | (-) 13817 | -0.009942 |
| 3 1 1 1 | 16 48 1 2 | 16 104 | (-) 13818 | -0.014878 |
| 3 1 1 1 | 18 48 1 2 | 18 104 | (-) 13820 | 0.018724 |
| 3 1 1 1 | 28 48 1 2 | 28 104 | (-) 13830 | 0.008898 |
| 3 1 1 1 | 26 48 2 2 | 57 104 | (-) 13859 | 0.015812 |
| 3 1 1 1 | 27 48 2 2 | 58 104 | (-) 13860 | -0.020011 |
| 3 1 1 1 | 28 48 2 2 | 59 104 | (-) 13861 | -0.030823 |
| 3 1 1 1 | 29 48 2 2 | 60 104 | (-) 13862 | -0.015947 |
| 3 1 1 1 | 16 49 2 2 | 47 105 | (-) 13983 | -0.009430 |
| 3 1 1 1 | 17 49 2 2 | 48 105 | (-) 13984 | -0.008495 |
| 3 1 1 1 | 20 49 2 2 | 51 105 | (-) 13987 | -0.014250 |
| 3 1 1 1 | 23 49 2 2 | 54 105 | (-) 13990 | 0.007103 |
| 3 1 1 1 | 25 49 2 2 | 56 105 | (-) 13992 | 0.010291 |
| 3 1 1 1 | 27 49 2 2 | 58 105 | (-) 13994 | -0.012495 |
| 3 1 1 1 | 2 50 1 2 | 2 106 | (-) 14072 | 0.012864 |
| 3 1 1 1 | 3 50 1 2 | 3 106 | (-) 14073 | -0.010735 |
| 3 1 1 1 | 4 51 1 2 | 4 107 | (-) 14208 | -0.009090 |
| 3 1 1 1 | 5 51 1 2 | 5 107 | (-) 14209 | -0.012512 |
| 3 1 1 1 | 6 51 1 2 | 6 107 | (-) 14210 | -0.007972 |
| 3 1 1 1 | 9 51 1 2 | 9 107 | (-) 14213 | -0.011745 |
| 3 1 1 1 | 4 51 2 2 | 35 107 | (-) 14239 | -0.010267 |
| 3 1 1 1 | 5 51 2 2 | 36 107 | (-) 14240 | -0.012582 |
| 3 1 1 1 | 6 51 2 2 | 37 107 | (-) 14241 | -0.009201 |
| 3 1 1 1 | 9 51 2 2 | 40 107 | (-) 14244 | -0.012754 |
| 3 1 1 1 | 11 51 2 2 | 42 107 | (-) 14246 | -0.007474 |
| 3 1 1 1 | 12 51 2 2 | 43 107 | (-) 14247 | 0.007007 |
| 3 1 1 1 | 28 53 1 2 | 28 109 | (+) 14500 | -0.009561 |
| 3 1 1 1 | 22 55 1 2 | 22 111 | (-) 14762 | -0.008034 |
| 3 1 1 1 | 26 55 1 2 | 26 111 | (-) 14766 | -0.008573 |
| 3 1 1 1 | 28 55 1 2 | 28 111 | (-) 14768 | -0.007076 |
| 4 1 2 1 | 1 48 1 2 | 63 104 | (-) 13865 | -0.026609 |
| 4 1 2 1 | 3 48 1 2 | 65 104 | (-) 13867 | -0.017388 |
| 4 1 2 1 | 4 48 1 2 | 66 104 | (-) 13868 | 0.013918 |
| 4 1 2 1 | 9 48 1 2 | 71 104 | (-) 13873 | 0.008786 |
| 4 1 2 1 | 11 48 1 2 | 73 104 | (-) 13875 | 0.008388 |
| 4 1 2 1 | 6 54 1 2 | 68 110 | (+) 14674 | 0.012863 |
| 4 1 2 1 | 7 54 1 2 | 69 110 | (+) 14675 | -0.007133 |
| 4 1 2 1 | 15 54 1 2 | 77 110 | (-) 14683 | 0.006999 |
| 1 1 3 1 | 7 47 1 2 | 85 103 | (-) 13753 | -0.007873 |
| 1 1 3 1 | 8 47 1 2 | 86 103 | (-) 13754 | 0.007068 |
| 1 1 3 1 | 13 47 1 2 | 91 103 | (-) 13759 | 0.010124 |
| 1 1 3 1 | 14 47 1 2 | 92 103 | (-) 13760 | -0.007899 |
| 1 1 3 1 | 23 47 1 2 | 101 103 | (-) 13769 | 0.008211 |
| 1 1 3 1 | 10 48 1 2 | 88 104 | (-) 13890 | 0.017473 |
| 1 1 3 1 | 11 48 1 2 | 89 104 | (-) 13891 | -0.023139 |
| 1 1 3 1 | 12 48 1 2 | 90 104 | (-) 13892 | -0.033751 |
| 1 1 3 1 | 13 48 1 2 | 91 104 | (-) 13893 | -0.018756 |
| 1 1 3 1 | 16 48 1 2 | 94 104 | (-) 13896 | -0.029931 |
| 1 1 3 1 | 18 48 1 2 | 96 104 | (-) 13898 | -0.019730 |
| 1 1 3 1 | 19 48 1 2 | 97 104 | (-) 13899 | 0.015945 |
| 1 1 3 1 | 22 48 1 2 | 100 104 | (-) 13902 | -0.007909 |
| 1 1 3 1 | 24 48 1 2 | 102 104 | (-) 13904 | 0.009765 |
| 1 1 3 1 | 26 48 1 2 | 104 104 | (-) 13906 | 0.009443 |
| 1 1 3 1 | 19 49 1 2 | 97 105 | (-) 14033 | -0.010774 |
| 1 1 3 1 | 20 49 1 2 | 98 105 | (-) 14034 | 0.013951 |
| 1 1 3 1 | 21 49 1 2 | 99 105 | (-) 14035 | 0.020432 |
| 1 1 3 1 | 22 49 1 2 | 100 105 | (-) 14036 | 0.011444 |
| 1 1 3 1 | 25 49 1 2 | 103 105 | (-) 14039 | 0.017641 |
| 1 1 3 1 | 27 49 1 2 | 105 105 | (-) 14041 | 0.011328 |
| 1 1 3 1 | 28 49 1 2 | 106 105 | (-) 14042 | -0.009267 |
| 1 1 3 1 | 50 49 1 2 | 128 105 | (-) 14064 | -0.012239 |
| 1 1 3 1 | 51 49 1 2 | 129 105 | (-) 14065 | 0.015944 |
| 1 1 3 1 | 52 49 1 2 | 130 105 | (-) 14066 | 0.023544 |
| 1 1 3 1 | 53 49 1 2 | 131 105 | (-) 14067 | 0.013218 |
| 1 1 3 1 | 56 49 1 2 | 134 105 | (-) 14070 | 0.020203 |
| 1 1 3 1 | 4 50 1 2 | 82 106 | (+) 14152 | -0.008094 |
| 1 1 3 1 | 5 50 1 2 | 83 106 | (+) 14153 | 0.007996 |
| 1 1 3 1 | 13 50 1 2 | 91 106 | (-) 14161 | 0.008504 |
| 1 1 3 1 | 20 50 1 2 | 98 106 | (-) 14168 | 0.008179 |
| 1 1 3 1 | 47 54 1 2 | 125 110 | (-) 14731 | -0.008626 |
| 1 1 3 1 | 51 54 1 2 | 129 110 | (-) 14735 | -0.008041 |
| 1 1 3 1 | 30 55 1 2 | 108 111 | (+) 14848 | 0.011062 |
| 1 1 3 1 | 31 55 1 2 | 109 111 | (+) 14849 | -0.008350 |
| 3 2 1 2 | 9 6 2 1 | 40 118 | (+) 15718 | -0.007914 |
| 3 2 1 2 | 26 10 1 1 | 26 122 | (+) 16240 | -0.013820 |
| 3 2 1 2 | 27 10 1 1 | 27 122 | (+) 16241 | 0.009555 |
| 1 2 3 2 | 16 3 1 1 | 94 115 | (+) 15370 | 0.019909 |
| 1 2 3 2 | 17 3 1 1 | 95 115 | (+) 15371 | -0.013351 |
| 1 2 3 2 | 18 3 1 1 | 96 115 | (+) 15372 | 0.007623 |
| 1 2 3 2 | 40 5 1 1 | 118 117 | (+) 15662 | 0.009223 |
| 1 2 3 2 | 2 7 1 1 | 80 119 | (+) 15892 | -0.009154 |
| 1 2 3 2 | 42 8 1 1 | 120 120 | (+) 16066 | -0.008872 |
| 1 2 3 2 | 28 12 1 1 | 106 124 | (+) 16588 | 0.017705 |
| 1 2 3 2 | 29 12 1 1 | 107 124 | (+) 16589 | -0.011880 |
| 1 2 3 2 | 30 12 1 1 | 108 124 | (+) 16590 | 0.007731 |
| 1 2 3 2 | 26 25 1 1 | 104 137 | (+) 18328 | 0.008445 |
| 4 1 1 2 | 15 32 2 1 | 31 94 | (+) 32089 | 0.010650 |
| 4 1 1 2 | 16 32 2 1 | 32 94 | (+) 32090 | -0.027107 |
| 4 1 1 2 | 3 38 1 1 | 3 100 | (+) 32625 | 0.008414 |
| 4 1 1 2 | 4 38 1 1 | 4 100 | (+) 32626 | -0.024316 |
| 4 1 1 2 | 5 38 1 1 | 5 100 | (+) 32627 | 0.016490 |
| 4 1 1 2 | 6 38 1 1 | 6 100 | (+) 32628 | -0.010354 |
| 4 1 1 2 | 14 42 2 1 | 30 104 | (+) 33028 | 0.012755 |
| 4 1 1 2 | 15 42 2 1 | 31 104 | (+) 33029 | -0.008633 |
| 4 1 1 2 | 12 52 2 1 | 28 114 | (+) 33966 | 0.007930 |
| 3 1 2 2 | 14 29 1 1 | 46 91 | (+) 31822 | 0.014028 |
| 3 1 2 2 | 15 29 1 1 | 47 91 | (+) 31823 | -0.009949 |
| 3 1 2 2 | 1 32 1 1 | 33 94 | (+) 32091 | 0.019136 |
| 3 1 2 2 | 2 32 1 1 | 34 94 | (+) 32092 | -0.009829 |
| 3 1 2 2 | 10 49 1 1 | 42 111 | (+) 33698 | 0.008328 |
| 2 1 3 2 | 22 30 1 1 | 85 92 | (+) 31955 | 0.007563 |
| 2 1 3 2 | 23 30 1 1 | 86 92 | (+) 31956 | -0.018532 |
| 2 1 3 2 | 24 30 1 1 | 87 92 | (+) 31957 | 0.012882 |
| 2 1 3 2 | 25 30 1 1 | 88 92 | (+) 31958 | -0.008378 |
| 2 1 3 2 | 9 33 1 1 | 72 95 | (+) 32224 | -0.014737 |
| 2 1 3 2 | 10 33 1 1 | 73 95 | (+) 32225 | 0.010564 |
| 2 1 3 2 | 11 33 1 1 | 74 95 | (+) 32226 | -0.007509 |
| 2 1 3 2 | 21 40 1 1 | 84 102 | (+) 32894 | -0.016161 |
| 2 1 3 2 | 22 40 1 1 | 85 102 | (+) 32895 | 0.010509 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.197018
Printed all double excitations greater than 0.006881
*******************************************************************************
--------------------------
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. 64
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 65
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2782414203 7.5713341907
2 0.2794618336 7.6045433266
3 0.3445363892 9.3753120615
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.023309721940279
@@ 4 2 -107.022089308612891
@@ 4 3 -106.957014753006661
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5713 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8827 %
Double Excitation Contribution : 8.1173 %
||T1||/||T2|| : 3.3644
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 | | 0.571148 |
| 2 3 | 2 1 | 65 | | -0.323013 |
| 3 2 | 1 1 | 33 | | 0.571135 |
| 3 2 | 2 1 | 34 | | -0.323005 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.057139 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.057141 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9315
Printed all single excitations greater than 0.191711
Printed all double excitations greater than 0.056982
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6045 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1286 %
Double Excitation Contribution : 7.8714 %
||T1||/||T2|| : 3.4211
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 | | -0.574302 |
| 2 3 | 2 1 | 65 | | 0.320318 |
| 3 2 | 1 1 | 33 | | 0.574456 |
| 3 2 | 2 1 | 34 | | -0.320405 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.056831 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.056816 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9336
Printed all single excitations greater than 0.191967
Printed all double excitations greater than 0.056112
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3753 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5729 %
Double Excitation Contribution : 8.4271 %
||T1||/||T2|| : 3.2964
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 | | 0.342099 |
| 2 3 | 2 1 | 65 | | 0.554198 |
| 3 2 | 1 1 | 33 | | 0.342245 |
| 3 2 | 2 1 | 34 | | 0.554443 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | -0.019098 |
| 4 1 1 1 | 15 6 1 2 | 15 62 | 23705 | 0.012381 |
| 4 1 1 1 | 5 6 2 2 | 21 62 | 23711 | -0.015510 |
| 4 1 1 1 | 6 6 2 2 | 22 62 | 23712 | 0.012623 |
| 4 1 1 1 | 15 6 2 2 | 31 62 | 23721 | -0.012852 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | -0.027346 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | 0.041241 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.054148 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.033686 |
| 4 1 1 1 | 1 11 1 2 | 1 67 | 24161 | 0.012779 |
| 4 1 1 1 | 5 11 1 2 | 5 67 | 24165 | 0.012845 |
| 4 1 1 1 | 15 11 2 2 | 31 67 | 24191 | 0.012153 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.021555 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.023230 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.038123 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.019006 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | 0.031519 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.020412 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.016321 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.047418 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | 0.028153 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | -0.025478 |
| 3 1 2 1 | 7 7 1 2 | 39 63 | 23823 | 0.012546 |
| 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | -0.015835 |
| 3 1 2 1 | 11 7 1 2 | 43 63 | 23827 | -0.013847 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | -0.024223 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | 0.037248 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.047765 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.030279 |
| 3 1 2 1 | 4 11 1 2 | 36 67 | 24196 | 0.011682 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.015903 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | -0.012704 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | -0.022718 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.015228 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.019176 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.019808 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.033682 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.015901 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | 0.027741 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.018116 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.014161 |
| 2 1 3 1 | 5 6 1 2 | 68 62 | 23758 | 0.015222 |
| 2 1 3 1 | 7 6 1 2 | 70 62 | 23760 | 0.016272 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | -0.020373 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | 23762 | -0.020533 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | -0.032546 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | 0.013123 |
| 2 1 3 1 | 15 6 1 2 | 78 62 | 23768 | 0.017985 |
| 2 1 3 1 | 16 6 1 2 | 79 62 | 23769 | 0.012133 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | 0.024482 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | -0.029505 |
| 2 1 3 1 | 29 6 1 2 | 92 62 | 23782 | -0.014317 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.041942 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | 0.024399 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | -0.022342 |
| 2 1 3 1 | 9 7 1 2 | 72 63 | 23856 | -0.014411 |
| 2 1 3 1 | 11 7 1 2 | 74 63 | 23858 | -0.012283 |
| 2 1 3 1 | 31 10 1 2 | 94 66 | 24160 | 0.012682 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.015895 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | -0.012700 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | -0.022712 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.021554 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.023217 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.038101 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.018997 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | 0.031510 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.020403 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.016313 |
| 4 2 1 2 | 10 8 1 1 | 10 120 | 29152 | 0.015215 |
| 4 2 1 2 | 12 8 1 1 | 12 120 | 29154 | 0.016264 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | -0.020362 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | 29156 | -0.020523 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | -0.032531 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | 0.013117 |
| 4 2 1 2 | 4 8 2 1 | 20 120 | 29162 | 0.017976 |
| 4 2 1 2 | 5 8 2 1 | 21 120 | 29163 | 0.012128 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.024471 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | -0.029491 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | 0.041226 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | 0.054121 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.033670 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.047395 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | 0.028140 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.025466 |
| 4 2 1 2 | 12 9 1 1 | 12 121 | 29248 | 0.012540 |
| 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | -0.015828 |
| 4 2 1 2 | 16 9 1 1 | 16 121 | 29252 | -0.013842 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | 0.015221 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | -0.019088 |
| 3 2 2 2 | 19 7 1 1 | 51 119 | 29099 | 0.012375 |
| 3 2 2 2 | 25 7 1 1 | 57 119 | 29105 | -0.015503 |
| 3 2 2 2 | 26 7 1 1 | 58 119 | 29106 | 0.012618 |
| 3 2 2 2 | 2 8 1 1 | 34 120 | 29176 | -0.014311 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.024216 |
| 3 2 2 2 | 4 12 1 1 | 36 124 | 29554 | 0.012150 |
| 3 2 2 2 | 9 12 1 1 | 41 124 | 29559 | 0.011679 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.019174 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.019798 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.033663 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.015893 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | 0.027734 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.018108 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.014154 |
| 2 2 3 2 | 4 7 1 1 | 67 119 | 29115 | -0.012847 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | 0.037232 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | 0.047742 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.030264 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.041921 |
| 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | 0.024387 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.022332 |
| 2 2 3 2 | 14 8 1 1 | 77 120 | 29219 | -0.014405 |
| 2 2 3 2 | 16 8 1 1 | 79 120 | 29221 | -0.012278 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.027337 |
| 2 2 3 2 | 4 12 1 1 | 67 124 | 29585 | 0.012681 |
| 2 2 3 2 | 5 12 1 1 | 68 124 | 29586 | 0.012777 |
| 2 2 3 2 | 9 12 1 1 | 72 124 | 29590 | 0.012842 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9583
Printed all single excitations greater than 0.191387
Printed all double excitations greater than 0.011612
*******************************************************************************
--------------------------
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. 64
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 65
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2770552777 7.5390576089
2 0.2792187213 7.5979279041
3 0.3440936138 9.3632635295
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.024495864531701
@@ 4 2 -107.022332420925210
@@ 4 3 -106.957457528425067
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5391 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1857 %
Double Excitation Contribution (+/-): 0.8360 % / 1.9783 %
||T1||/||T2|| : 5.8764
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 | | 0.580366 |
| 2 3 | 2 1 | 65 | | -0.336175 |
| 3 2 | 1 1 | 33 | | 0.580329 |
| 3 2 | 2 1 | 34 | | -0.336152 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.014556 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.015364 |
| 4 1 1 1 | 12 5 1 2 | 12 61 | (+) 23608 | -0.007022 |
| 4 1 1 1 | 12 5 1 2 | 12 61 | (-) 23608 | 0.007407 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.010125 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.014312 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.009630 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | (+) 23537 | -0.007516 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | 0.008174 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.014211 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.019464 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.028444 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.016565 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.024906 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.015113 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.013241 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | 0.008272 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | 0.007350 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.013460 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | 0.007428 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.007399 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.009261 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | -0.009355 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.012628 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.008878 |
| 2 1 3 1 | 19 4 1 2 | 82 60 | (+) 23584 | 0.007305 |
| 2 1 3 1 | 19 4 1 2 | 82 60 | (-) 23584 | -0.007918 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | 0.007979 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | -0.008545 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.010053 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.011039 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | -0.009920 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | 0.010588 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.016033 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.017211 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | -0.006953 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | (+) 23594 | 0.008609 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | (-) 23594 | -0.009039 |
| 2 1 3 1 | 30 4 1 2 | 93 60 | (-) 23595 | -0.006750 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.011703 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.012553 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.012574 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.009936 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.017274 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.021463 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.025140 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.012190 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.014559 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.020617 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.022009 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.012351 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.013162 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.010889 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.011528 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | (+) 23682 | -0.007327 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | (-) 23682 | 0.007521 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | 0.008113 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.008829 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.007199 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | 0.008066 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | -0.008504 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.011324 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.011962 |
| 4 2 1 2 | 8 6 2 1 | 24 118 | (+) 28978 | 0.007305 |
| 4 2 1 2 | 8 6 2 1 | 24 118 | (-) 28978 | -0.007919 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | 0.007980 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | -0.008545 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | -0.010053 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | 0.011040 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | -0.009921 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | 0.010589 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | -0.016034 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | 0.017212 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.014212 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.019466 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.028446 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.016567 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.024907 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.015114 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.013242 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | 0.008273 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | 0.007351 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | 0.008113 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | -0.008829 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.007199 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | 0.008067 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | -0.008505 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.010126 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.014313 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.009631 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.013460 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | 0.007428 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | -0.007400 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | -0.006954 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | (+) 28988 | 0.008609 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | (-) 28988 | -0.009040 |
| 3 2 2 2 | 3 6 1 1 | 35 118 | (-) 28989 | -0.006750 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | 0.011704 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | -0.012554 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.014557 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.015365 |
| 3 2 2 2 | 16 6 1 1 | 48 118 | (+) 29002 | -0.007023 |
| 3 2 2 2 | 16 6 1 1 | 48 118 | (-) 29002 | 0.007407 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.009937 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.021465 |
| 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.009356 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.012190 |
| 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | -0.012351 |
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | 0.010890 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | (+) 28931 | -0.007517 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | 0.008175 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.012575 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.017275 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.025142 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.014560 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.022011 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.013163 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.011529 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | (-) 29045 | 0.007521 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.009262 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.012629 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.008878 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.011963 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.020618 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.011325 |
| 2 3 3 3 | 6 1 1 1 | 69 144 | (+) 31467 | 0.007328 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9596
Printed all single excitations greater than 0.197166
Printed all double excitations greater than 0.006710
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5979 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0535 %
Double Excitation Contribution (+/-): 0.8665 % / 2.0800 %
||T1||/||T2|| : 5.7392
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 | | -0.588936 |
| 2 3 | 2 1 | 65 | | 0.329142 |
| 3 2 | 1 1 | 33 | | 0.589037 |
| 3 2 | 2 1 | 34 | | -0.329197 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.014809 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.015631 |
| 4 1 1 1 | 12 5 1 2 | 12 61 | (+) 23608 | -0.007140 |
| 4 1 1 1 | 12 5 1 2 | 12 61 | (-) 23608 | 0.007532 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | -0.008894 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.011292 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.014583 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.009822 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | (+) 23537 | -0.007644 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | 0.008316 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.016426 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.020833 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.029366 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.017110 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.025417 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.015396 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.013488 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | 0.008416 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | 0.007480 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.013323 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | 0.007302 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.007295 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.009613 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | -0.009541 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.012580 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.009003 |
| 2 1 3 1 | 19 4 1 2 | 82 60 | (+) 23584 | 0.007452 |
| 2 1 3 1 | 19 4 1 2 | 82 60 | (-) 23584 | -0.008067 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | 0.008136 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | -0.008705 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.010243 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.011257 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | -0.010108 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | 0.010778 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.016334 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.017527 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | -0.007082 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | (+) 23594 | 0.008756 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | (-) 23594 | -0.009191 |
| 2 1 3 1 | 30 4 1 2 | 93 60 | (-) 23595 | -0.006884 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.011907 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.012771 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.013091 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.010440 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.017868 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.022325 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.025763 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.012652 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.014882 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.021294 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.022325 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.012619 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.013362 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.011149 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.011685 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | (+) 23682 | -0.007519 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | (-) 23682 | 0.007601 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | 0.007984 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.008676 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.007078 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | 0.007929 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | -0.008355 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.011508 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.011661 |
| 4 2 1 2 | 8 6 2 1 | 24 118 | (+) 28978 | -0.007451 |
| 4 2 1 2 | 8 6 2 1 | 24 118 | (-) 28978 | 0.008065 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | -0.008134 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | 0.008703 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | 0.010241 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.011255 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | 0.010106 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | -0.010776 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | 0.016331 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | -0.017524 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | -0.016424 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | 0.020830 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.029361 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | 0.017107 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.025413 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | 0.015393 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.013486 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | -0.008415 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | -0.007478 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | -0.007983 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | 0.008674 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.007077 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | -0.007927 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | 0.008354 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | -0.011290 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | -0.014581 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.009820 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.013322 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | -0.007301 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.007294 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | 0.007081 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | (+) 28988 | -0.008755 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | (-) 28988 | 0.009189 |
| 3 2 2 2 | 3 6 1 1 | 35 118 | (-) 28989 | 0.006883 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.011905 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.012769 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.014807 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.015628 |
| 3 2 2 2 | 16 6 1 1 | 48 118 | (+) 29002 | 0.007139 |
| 3 2 2 2 | 16 6 1 1 | 48 118 | (-) 29002 | -0.007531 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | 0.010438 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.022321 |
| 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | -0.009539 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | 0.012649 |
| 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | 0.012617 |
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.011148 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | (+) 28931 | 0.007643 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | -0.008315 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | -0.013090 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | 0.017866 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.025758 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | 0.014879 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.022321 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | 0.013360 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.011683 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | (-) 29045 | -0.007600 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | -0.009611 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | -0.012578 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.009002 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.011659 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.008894 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.021291 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.011507 |
| 2 3 3 3 | 6 1 1 1 | 69 144 | (+) 31467 | -0.007518 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.197031
Printed all double excitations greater than 0.006866
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3633 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8220 %
Double Excitation Contribution (+/-): 1.0051 % / 2.1729 %
||T1||/||T2|| : 5.5196
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 | | 0.361423 |
| 2 3 | 2 1 | 65 | | 0.562618 |
| 3 2 | 1 1 | 33 | | 0.361032 |
| 3 2 | 2 1 | 34 | | 0.561985 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.009532 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.010085 |
| 4 1 1 1 | 5 6 2 2 | 21 62 | (+) 23711 | -0.007205 |
| 4 1 1 1 | 5 6 2 2 | 21 62 | (-) 23711 | 0.007848 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | 0.015426 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | -0.018007 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.027230 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.016033 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.010030 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.014395 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.020186 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.010706 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.016657 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.010737 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.008617 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.023958 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | -0.014264 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | 0.012864 |
| 3 1 2 1 | 9 7 1 2 | 41 63 | (-) 23825 | 0.008069 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | 0.013841 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | -0.015981 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.021543 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.023996 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | 0.009072 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.014306 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.007667 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.008371 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.011221 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.011981 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.007497 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.008051 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.008780 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.022738 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.012600 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.016912 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.017845 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.010979 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.009077 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.013571 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.014665 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.008834 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.009526 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.007479 |
| 2 1 3 1 | 5 6 1 2 | 68 62 | (-) 23758 | -0.007679 |
| 2 1 3 1 | 7 6 1 2 | 70 62 | (+) 23760 | 0.007375 |
| 2 1 3 1 | 7 6 1 2 | 70 62 | (-) 23760 | -0.008222 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | -0.009439 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | 0.010304 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | (+) 23762 | -0.009520 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | (-) 23762 | 0.010371 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | -0.015246 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | 0.016462 |
| 2 1 3 1 | 15 6 1 2 | 78 62 | (+) 23768 | 0.008595 |
| 2 1 3 1 | 15 6 1 2 | 78 62 | (-) 23768 | -0.009089 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | 0.011475 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | -0.012380 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | -0.014114 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | 0.014925 |
| 2 1 3 1 | 29 6 1 2 | 92 62 | (-) 23782 | 0.007242 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.019705 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.021186 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | (+) 23850 | 0.011466 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | -0.012358 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | -0.010554 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | 0.011274 |
| 2 1 3 1 | 9 7 1 2 | 72 63 | (+) 23856 | -0.007228 |
| 2 1 3 1 | 9 7 1 2 | 72 63 | (-) 23856 | 0.007347 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | -0.007673 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | 0.008377 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | -0.011234 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | 0.011995 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.010050 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.014410 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.020203 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.010713 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.016678 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.010751 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.008627 |
| 4 2 1 2 | 10 8 1 1 | 10 120 | (-) 29152 | -0.007689 |
| 4 2 1 2 | 12 8 1 1 | 12 120 | (+) 29154 | 0.007384 |
| 4 2 1 2 | 12 8 1 1 | 12 120 | (-) 29154 | -0.008231 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | -0.009449 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | 0.010316 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | (+) 29156 | -0.009530 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | (-) 29156 | 0.010381 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | -0.015261 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | 0.016477 |
| 4 2 1 2 | 4 8 2 1 | 20 120 | (+) 29162 | 0.008604 |
| 4 2 1 2 | 4 8 2 1 | 20 120 | (-) 29162 | -0.009098 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | 0.011488 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.012394 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | -0.014131 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | 0.014943 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | -0.018034 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | -0.027262 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.016051 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.023982 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | -0.014280 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.012879 |
| 4 2 1 2 | 14 9 1 1 | 14 121 | (-) 29250 | 0.008079 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | 0.007507 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | -0.008061 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.009543 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.010097 |
| 3 2 2 2 | 25 7 1 1 | 57 119 | (+) 29105 | -0.007215 |
| 3 2 2 2 | 25 7 1 1 | 57 119 | (-) 29105 | 0.007858 |
| 3 2 2 2 | 2 8 1 1 | 34 120 | (-) 29176 | 0.007252 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.022766 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | 0.013858 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.016925 |
| 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | -0.021569 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.010988 |
| 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | -0.009082 |
| 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | -0.008845 |
| 3 2 2 2 | 28 21 1 1 | 60 133 | (+) 30424 | -0.011480 |
| 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | 0.010566 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.008796 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.012615 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.017859 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.009084 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.014683 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.009539 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.007489 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | -0.016003 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | -0.024024 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.014321 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.021207 |
| 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | -0.012372 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.011287 |
| 2 2 3 2 | 14 8 1 1 | 77 120 | (-) 29219 | 0.007357 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.015443 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.013588 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.019725 |
| 2 3 3 3 | 7 1 1 1 | 70 144 | (+) 31468 | 0.007237 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9579
Printed all single excitations greater than 0.196796
Printed all double excitations greater than 0.007131
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 : -107.3015511422308066
Iter. 1: Coupled cluster CCSD energy : -107.2874778944087808
Iter. 2: Coupled cluster CCSD energy : -107.2909081150933446
Iter. 3: Coupled cluster CCSD energy : -107.2927423381771064
Iter. 4: Coupled cluster CCSD energy : -107.2925702911200148
Iter. 5: Coupled cluster CCSD energy : -107.2925115034488925
Iter. 6: Coupled cluster CCSD energy : -107.2924993129712448
Iter. 7: Coupled cluster CCSD energy : -107.2924908576125631
Iter. 8: Coupled cluster CCSD energy : -107.2924863746920465
Iter. 9: Coupled cluster CCSD energy : -107.2924868186469780
Iter. 10: Coupled cluster CCSD energy : -107.2924868332229948
Iter. 11: Coupled cluster CCSD energy : -107.2924868959711375
Iter. 12: Coupled cluster CCSD energy : -107.2924869185216039
Iter. 13: Coupled cluster CCSD energy : -107.2924869060733073
Iter. 14: Coupled cluster CCSD energy : -107.2924868915821293
Iter. 15: Coupled cluster CCSD energy : -107.2924868880407558
CCSD energy converged to within 0.10D-07 is -107.292486888041
Final 2-norm of the CC vector function: 8.77584494D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9908046130
Total RSTAR energy: -107.3015511422
Total CCSD energy: -107.2924868880
+--------------------------------------------+
! 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 0.2660795257 7.2403922046
2 0.3104572517 8.4479715580
3 0.3259148929 8.8685953707
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.026407362328058
@@ 1 2 -106.982029636295707
@@ 1 3 -106.966571995132981
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2404 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3428 %
Double Excitation Contribution : 4.6572 %
||T1||/||T2|| : 4.5246
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 | | 0.814600 |
| 1 1 | 2 2 | 58 | | 0.369155 |
| 1 1 | 3 2 | 59 | | 0.281894 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 18 1 2 2 | 74 57 | 2758 | -0.046426 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | 7078 | 0.046734 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | 11232 | 0.046734 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9412
Printed all single excitations greater than 0.195287
Printed all double excitations greater than 0.043161
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4480 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2094 %
Double Excitation Contribution : 4.7906 %
||T1||/||T2|| : 4.4580
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 | | -0.541593 |
| 2 2 | 2 1 | 114 | | 0.363688 |
| 3 3 | 1 1 | 144 | | 0.541593 |
| 3 3 | 2 1 | 145 | | -0.363688 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 7 1 1 | 113 7 | 6335 | -0.009915 |
| 2 1 2 1 | 1 8 1 1 | 113 8 | 6336 | 0.009158 |
| 2 1 2 1 | 1 13 1 1 | 113 13 | 6341 | 0.012876 |
| 2 1 2 1 | 1 14 1 1 | 113 14 | 6342 | -0.010386 |
| 2 1 2 1 | 1 23 1 1 | 113 23 | 6351 | 0.010620 |
| 2 1 2 1 | 1 6 1 2 | 113 62 | 6390 | -0.009569 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | 6391 | 0.011800 |
| 2 1 2 1 | 1 8 1 2 | 113 64 | 6392 | 0.012577 |
| 2 1 2 1 | 2 8 1 2 | 114 64 | 6505 | -0.009166 |
| 2 1 2 1 | 1 11 1 2 | 113 67 | 6395 | 0.022052 |
| 2 1 2 1 | 2 11 1 2 | 114 67 | 6508 | -0.014219 |
| 2 1 2 1 | 1 14 1 2 | 113 70 | 6398 | -0.012106 |
| 2 1 2 1 | 2 14 1 2 | 114 70 | 6511 | 0.009462 |
| 2 1 2 1 | 1 15 1 2 | 113 71 | 6399 | -0.009321 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | 6400 | -0.017532 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | 6513 | 0.012217 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | 6402 | 0.022446 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | 6515 | -0.015164 |
| 2 1 2 1 | 1 28 1 2 | 113 84 | 6412 | 0.011268 |
| 3 1 3 1 | 1 7 1 1 | 144 7 | 10303 | 0.009915 |
| 3 1 3 1 | 1 8 1 1 | 144 8 | 10304 | -0.009158 |
| 3 1 3 1 | 1 13 1 1 | 144 13 | 10309 | -0.012876 |
| 3 1 3 1 | 1 14 1 1 | 144 14 | 10310 | 0.010386 |
| 3 1 3 1 | 1 23 1 1 | 144 23 | 10319 | -0.010620 |
| 3 1 3 1 | 1 6 1 2 | 144 62 | 10358 | 0.009569 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | 10359 | -0.011800 |
| 3 1 3 1 | 1 8 1 2 | 144 64 | 10360 | -0.012577 |
| 3 1 3 1 | 2 8 1 2 | 145 64 | 10504 | 0.009166 |
| 3 1 3 1 | 1 11 1 2 | 144 67 | 10363 | -0.022052 |
| 3 1 3 1 | 2 11 1 2 | 145 67 | 10507 | 0.014219 |
| 3 1 3 1 | 1 14 1 2 | 144 70 | 10366 | 0.012106 |
| 3 1 3 1 | 2 14 1 2 | 145 70 | 10510 | -0.009462 |
| 3 1 3 1 | 1 15 1 2 | 144 71 | 10367 | 0.009321 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | 10368 | 0.017532 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | 10512 | -0.012217 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | 10370 | -0.022446 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | 10514 | 0.015164 |
| 3 1 3 1 | 1 28 1 2 | 144 84 | 10380 | -0.011268 |
| 2 2 2 2 | 1 1 1 1 | 113 113 | 6441 | 0.015804 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | -0.033459 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.040740 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | 6783 | -0.026006 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | 7134 | -0.040357 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | 7373 | -0.024761 |
| 2 2 2 2 | 10 1 1 1 | 122 113 | 7494 | 0.023464 |
| 2 2 2 2 | 13 1 1 1 | 125 113 | 7863 | -0.012041 |
| 2 2 2 2 | 15 1 1 1 | 127 113 | 8114 | 0.015666 |
| 2 2 2 2 | 17 1 1 1 | 129 113 | 8369 | 0.013589 |
| 2 2 2 2 | 18 1 1 1 | 130 113 | 8498 | -0.010187 |
| 2 2 2 2 | 2 2 1 1 | 114 114 | 6555 | 0.015894 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | 6669 | 0.030861 |
| 2 2 2 2 | 4 2 1 1 | 116 114 | 6784 | 0.022025 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | 7135 | 0.028237 |
| 2 2 2 2 | 9 2 1 1 | 121 114 | 7374 | 0.015043 |
| 2 2 2 2 | 10 2 1 1 | 122 114 | 7495 | -0.016324 |
| 2 2 2 2 | 15 2 1 1 | 127 114 | 8115 | -0.011004 |
| 2 2 2 2 | 3 3 1 1 | 115 115 | 6670 | 0.011614 |
| 2 2 2 2 | 4 3 1 1 | 116 115 | 6785 | 0.014584 |
| 2 2 2 2 | 7 3 1 1 | 119 115 | 7136 | 0.015310 |
| 2 2 2 2 | 7 4 1 1 | 119 116 | 7137 | 0.010841 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | 10553 | -0.009668 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | 10698 | -0.024493 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | 10844 | -0.014760 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | 11288 | -0.029458 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | 11589 | -0.018910 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | 11741 | 0.017283 |
| 3 2 3 2 | 13 1 1 1 | 156 113 | 12203 | -0.008859 |
| 3 2 3 2 | 15 1 1 1 | 158 113 | 12516 | 0.011904 |
| 3 2 3 2 | 17 1 1 1 | 160 113 | 12833 | 0.010276 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | 10410 | 0.009668 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | 10699 | 0.013077 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | 11289 | 0.019086 |
| 3 2 3 2 | 9 2 1 1 | 152 114 | 11590 | 0.011091 |
| 3 2 3 2 | 10 2 1 1 | 153 114 | 11742 | -0.011617 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | 10411 | 0.024493 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | 10555 | -0.013077 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | 10412 | 0.014760 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | 10415 | 0.029458 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | 10559 | -0.019086 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | 10417 | 0.018910 |
| 3 2 3 2 | 2 9 1 1 | 145 121 | 10561 | -0.011091 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | 10418 | -0.017283 |
| 3 2 3 2 | 2 10 1 1 | 145 122 | 10562 | 0.011617 |
| 3 2 3 2 | 1 13 1 1 | 144 125 | 10421 | 0.008859 |
| 3 2 3 2 | 1 15 1 1 | 144 127 | 10423 | -0.011904 |
| 3 2 3 2 | 1 17 1 1 | 144 129 | 10425 | -0.010276 |
| 3 3 3 3 | 1 1 1 1 | 144 144 | 10440 | -0.015804 |
| 3 3 3 3 | 2 1 1 1 | 145 144 | 10584 | 0.033459 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | 0.040740 |
| 3 3 3 3 | 4 1 1 1 | 147 144 | 10875 | 0.026006 |
| 3 3 3 3 | 7 1 1 1 | 150 144 | 11319 | 0.040357 |
| 3 3 3 3 | 9 1 1 1 | 152 144 | 11620 | 0.024761 |
| 3 3 3 3 | 10 1 1 1 | 153 144 | 11772 | -0.023464 |
| 3 3 3 3 | 13 1 1 1 | 156 144 | 12234 | 0.012041 |
| 3 3 3 3 | 15 1 1 1 | 158 144 | 12547 | -0.015666 |
| 3 3 3 3 | 17 1 1 1 | 160 144 | 12864 | -0.013589 |
| 3 3 3 3 | 18 1 1 1 | 161 144 | 13024 | 0.010187 |
| 3 3 3 3 | 2 2 1 1 | 145 145 | 10585 | -0.015894 |
| 3 3 3 3 | 3 2 1 1 | 146 145 | 10730 | -0.030861 |
| 3 3 3 3 | 4 2 1 1 | 147 145 | 10876 | -0.022025 |
| 3 3 3 3 | 7 2 1 1 | 150 145 | 11320 | -0.028237 |
| 3 3 3 3 | 9 2 1 1 | 152 145 | 11621 | -0.015043 |
| 3 3 3 3 | 10 2 1 1 | 153 145 | 11773 | 0.016324 |
| 3 3 3 3 | 15 2 1 1 | 158 145 | 12548 | 0.011004 |
| 3 3 3 3 | 3 3 1 1 | 146 146 | 10731 | -0.011614 |
| 3 3 3 3 | 4 3 1 1 | 147 146 | 10877 | -0.014584 |
| 3 3 3 3 | 7 3 1 1 | 150 146 | 11321 | -0.015310 |
| 3 3 3 3 | 7 4 1 1 | 150 147 | 11322 | -0.010841 |
| 1 2 2 1 | 29 1 1 1 | 91 1 | 19321 | -0.010673 |
| 4 2 3 1 | 9 1 1 1 | 127 1 | 23227 | 0.010732 |
| 4 3 2 1 | 9 1 1 1 | 71 1 | 26756 | -0.010732 |
| 1 3 3 1 | 29 1 1 1 | 107 1 | 29942 | -0.010673 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9420
Printed all single excitations greater than 0.195151
Printed all double excitations greater than 0.008755
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.8686 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0718 %
Double Excitation Contribution : 4.9282 %
||T1||/||T2|| : 4.3922
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 | | 0.598816 |
| 2 2 | 2 1 | 114 | | -0.310184 |
| 3 3 | 1 1 | 144 | | 0.598816 |
| 3 3 | 2 1 | 145 | | -0.310184 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 7 1 1 | 113 7 | 6335 | 0.010747 |
| 2 1 2 1 | 1 8 1 1 | 113 8 | 6336 | -0.010037 |
| 2 1 2 1 | 1 13 1 1 | 113 13 | 6341 | -0.014023 |
| 2 1 2 1 | 1 14 1 1 | 113 14 | 6342 | 0.011335 |
| 2 1 2 1 | 1 23 1 1 | 113 23 | 6351 | -0.011650 |
| 2 1 2 1 | 1 24 1 1 | 113 24 | 6352 | -0.009344 |
| 2 1 2 1 | 1 6 1 2 | 113 62 | 6390 | 0.009793 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | 6391 | -0.012086 |
| 2 1 2 1 | 1 8 1 2 | 113 64 | 6392 | -0.013180 |
| 2 1 2 1 | 1 11 1 2 | 113 67 | 6395 | -0.023543 |
| 2 1 2 1 | 2 11 1 2 | 114 67 | 6508 | 0.010831 |
| 2 1 2 1 | 1 13 1 2 | 113 69 | 6397 | 0.009283 |
| 2 1 2 1 | 1 14 1 2 | 113 70 | 6398 | 0.012788 |
| 2 1 2 1 | 1 15 1 2 | 113 71 | 6399 | 0.010411 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | 6400 | 0.018885 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | 6513 | -0.009708 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | 6402 | -0.024401 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | 6515 | 0.012275 |
| 2 1 2 1 | 1 28 1 2 | 113 84 | 6412 | -0.012376 |
| 3 1 3 1 | 1 7 1 1 | 144 7 | 10303 | 0.010747 |
| 3 1 3 1 | 1 8 1 1 | 144 8 | 10304 | -0.010037 |
| 3 1 3 1 | 1 13 1 1 | 144 13 | 10309 | -0.014023 |
| 3 1 3 1 | 1 14 1 1 | 144 14 | 10310 | 0.011335 |
| 3 1 3 1 | 1 23 1 1 | 144 23 | 10319 | -0.011650 |
| 3 1 3 1 | 1 24 1 1 | 144 24 | 10320 | -0.009344 |
| 3 1 3 1 | 1 6 1 2 | 144 62 | 10358 | 0.009793 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | 10359 | -0.012086 |
| 3 1 3 1 | 1 8 1 2 | 144 64 | 10360 | -0.013180 |
| 3 1 3 1 | 1 11 1 2 | 144 67 | 10363 | -0.023543 |
| 3 1 3 1 | 2 11 1 2 | 145 67 | 10507 | 0.010831 |
| 3 1 3 1 | 1 13 1 2 | 144 69 | 10365 | 0.009283 |
| 3 1 3 1 | 1 14 1 2 | 144 70 | 10366 | 0.012788 |
| 3 1 3 1 | 1 15 1 2 | 144 71 | 10367 | 0.010411 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | 10368 | 0.018885 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | 10512 | -0.009708 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | 10370 | -0.024401 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | 10514 | 0.012275 |
| 3 1 3 1 | 1 28 1 2 | 144 84 | 10380 | -0.012376 |
| 2 2 2 2 | 1 1 1 1 | 113 113 | 6441 | -0.017339 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | 0.033894 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | 0.041781 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | 6783 | 0.026373 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | 7134 | 0.042817 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | 7373 | 0.027158 |
| 2 2 2 2 | 10 1 1 1 | 122 113 | 7494 | -0.025338 |
| 2 2 2 2 | 13 1 1 1 | 125 113 | 7863 | 0.013106 |
| 2 2 2 2 | 15 1 1 1 | 127 113 | 8114 | -0.017028 |
| 2 2 2 2 | 17 1 1 1 | 129 113 | 8369 | -0.015139 |
| 2 2 2 2 | 18 1 1 1 | 130 113 | 8498 | 0.011323 |
| 2 2 2 2 | 2 2 1 1 | 114 114 | 6555 | -0.013377 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | 6669 | -0.023467 |
| 2 2 2 2 | 4 2 1 1 | 116 114 | 6784 | -0.016895 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | 7135 | -0.021962 |
| 2 2 2 2 | 9 2 1 1 | 121 114 | 7374 | -0.012308 |
| 2 2 2 2 | 10 2 1 1 | 122 114 | 7495 | 0.013145 |
| 2 2 2 2 | 15 2 1 1 | 127 114 | 8115 | 0.009023 |
| 3 2 3 2 | 1 1 1 1 | 144 113 | 10409 | -0.028111 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | 10553 | 0.027146 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | 10698 | 0.032995 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | 10844 | 0.020576 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | 11288 | 0.032918 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | 11589 | 0.020881 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | 11741 | -0.018964 |
| 3 2 3 2 | 13 1 1 1 | 156 113 | 12203 | 0.009658 |
| 3 2 3 2 | 15 1 1 1 | 158 113 | 12516 | -0.012871 |
| 3 2 3 2 | 17 1 1 1 | 160 113 | 12833 | -0.011417 |
| 3 2 3 2 | 18 1 1 1 | 161 113 | 12993 | 0.009037 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | 10410 | 0.027146 |
| 3 2 3 2 | 2 2 1 1 | 145 114 | 10554 | -0.021288 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | 10699 | -0.017922 |
| 3 2 3 2 | 4 2 1 1 | 147 114 | 10845 | -0.013206 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | 11289 | -0.016455 |
| 3 2 3 2 | 9 2 1 1 | 152 114 | 11590 | -0.009060 |
| 3 2 3 2 | 10 2 1 1 | 153 114 | 11742 | 0.009657 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | 10411 | 0.032995 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | 10555 | -0.017922 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | 10412 | 0.020576 |
| 3 2 3 2 | 2 4 1 1 | 145 116 | 10556 | -0.013206 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | 10415 | 0.032918 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | 10559 | -0.016455 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | 10417 | 0.020881 |
| 3 2 3 2 | 2 9 1 1 | 145 121 | 10561 | -0.009060 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | 10418 | -0.018964 |
| 3 2 3 2 | 2 10 1 1 | 145 122 | 10562 | 0.009657 |
| 3 2 3 2 | 1 13 1 1 | 144 125 | 10421 | 0.009658 |
| 3 2 3 2 | 1 15 1 1 | 144 127 | 10423 | -0.012871 |
| 3 2 3 2 | 1 17 1 1 | 144 129 | 10425 | -0.011417 |
| 3 2 3 2 | 1 18 1 1 | 144 130 | 10426 | 0.009037 |
| 3 3 3 3 | 1 1 1 1 | 144 144 | 10440 | -0.017339 |
| 3 3 3 3 | 2 1 1 1 | 145 144 | 10584 | 0.033894 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | 0.041781 |
| 3 3 3 3 | 4 1 1 1 | 147 144 | 10875 | 0.026373 |
| 3 3 3 3 | 7 1 1 1 | 150 144 | 11319 | 0.042817 |
| 3 3 3 3 | 9 1 1 1 | 152 144 | 11620 | 0.027158 |
| 3 3 3 3 | 10 1 1 1 | 153 144 | 11772 | -0.025338 |
| 3 3 3 3 | 13 1 1 1 | 156 144 | 12234 | 0.013106 |
| 3 3 3 3 | 15 1 1 1 | 158 144 | 12547 | -0.017028 |
| 3 3 3 3 | 17 1 1 1 | 160 144 | 12864 | -0.015139 |
| 3 3 3 3 | 18 1 1 1 | 161 144 | 13024 | 0.011323 |
| 3 3 3 3 | 2 2 1 1 | 145 145 | 10585 | -0.013377 |
| 3 3 3 3 | 3 2 1 1 | 146 145 | 10730 | -0.023467 |
| 3 3 3 3 | 4 2 1 1 | 147 145 | 10876 | -0.016895 |
| 3 3 3 3 | 7 2 1 1 | 150 145 | 11320 | -0.021962 |
| 3 3 3 3 | 9 2 1 1 | 152 145 | 11621 | -0.012308 |
| 3 3 3 3 | 10 2 1 1 | 153 145 | 11773 | 0.013145 |
| 3 3 3 3 | 15 2 1 1 | 158 145 | 12548 | 0.009023 |
| 1 2 2 1 | 29 1 1 1 | 91 1 | 19321 | 0.011752 |
| 4 2 3 1 | 9 1 1 1 | 127 1 | 23227 | -0.011752 |
| 4 3 2 1 | 9 1 1 1 | 71 1 | 26756 | -0.011752 |
| 1 3 3 1 | 29 1 1 1 | 107 1 | 29942 | -0.011752 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.195010
Printed all double excitations greater than 0.008880
--------------------------
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 0.2635297940 7.1710104763
2 0.3017909835 8.2121504032
3 0.3073264354 8.3627777110
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.028957094004369
@@ 1 2 -106.990695904537262
@@ 1 3 -106.985160452660892
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1710 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3654 %
Double Excitation Contribution (+/-): 0.4819 % / 1.1527 %
||T1||/||T2|| : 7.7575
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 | | 0.812886 |
| 1 1 | 2 2 | 58 | | 0.379193 |
| 1 1 | 3 2 | 59 | | 0.284548 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 13 1 2 1 | 69 1 | (+) 2347 | 0.005966 |
| 1 1 1 1 | 14 1 2 1 | 70 1 | (+) 2416 | -0.006359 |
| 1 1 1 1 | 23 1 2 1 | 79 1 | (+) 3082 | 0.005823 |
| 1 1 1 1 | 30 1 2 1 | 86 1 | (-) 3656 | 0.006073 |
| 1 1 1 1 | 1 7 2 1 | 57 7 | (-) 1603 | -0.007470 |
| 1 1 1 1 | 1 8 2 1 | 57 8 | (-) 1604 | 0.006894 |
| 1 1 1 1 | 1 13 2 1 | 57 13 | (-) 1609 | 0.010424 |
| 1 1 1 1 | 1 14 2 1 | 57 14 | (-) 1610 | -0.007196 |
| 1 1 1 1 | 1 23 2 1 | 57 23 | (-) 1619 | 0.007842 |
| 1 1 1 1 | 1 24 2 1 | 57 24 | (-) 1620 | 0.007714 |
| 1 1 1 1 | 1 31 2 1 | 57 31 | (-) 1627 | 0.007321 |
| 1 1 1 1 | 4 1 2 2 | 60 57 | (-) 1827 | 0.006820 |
| 1 1 1 1 | 6 1 2 2 | 62 57 | (-) 1948 | 0.007962 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | -0.011172 |
| 1 1 1 1 | 8 1 2 2 | 64 57 | (-) 2073 | -0.011694 |
| 1 1 1 1 | 9 1 2 2 | 65 57 | (-) 2137 | 0.006183 |
| 1 1 1 1 | 11 1 2 2 | 67 57 | (-) 2268 | -0.020530 |
| 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | 0.008598 |
| 1 1 1 1 | 14 1 2 2 | 70 57 | (-) 2472 | 0.012388 |
| 1 1 1 1 | 15 1 2 2 | 71 57 | (-) 2542 | 0.007382 |
| 1 1 1 1 | 16 1 2 2 | 72 57 | (-) 2613 | 0.017238 |
| 1 1 1 1 | 18 1 2 2 | 74 57 | (-) 2758 | -0.023108 |
| 1 1 1 1 | 22 1 2 2 | 78 57 | (-) 3060 | 0.005759 |
| 1 1 1 1 | 26 1 2 2 | 82 57 | (-) 3378 | -0.005175 |
| 1 1 1 1 | 28 1 2 2 | 84 57 | (-) 3543 | -0.011824 |
| 1 1 1 1 | 33 1 2 2 | 89 57 | (-) 3973 | 0.006712 |
| 1 1 1 1 | 8 2 2 2 | 64 58 | (-) 2074 | -0.005460 |
| 1 1 1 1 | 11 2 2 2 | 67 58 | (-) 2269 | -0.009495 |
| 1 1 1 1 | 14 2 2 2 | 70 58 | (-) 2473 | 0.005720 |
| 1 1 1 1 | 16 2 2 2 | 72 58 | (-) 2614 | 0.007923 |
| 1 1 1 1 | 18 2 2 2 | 74 58 | (-) 2759 | -0.010726 |
| 1 1 1 1 | 28 2 2 2 | 84 58 | (-) 3544 | -0.005511 |
| 1 1 1 1 | 11 3 2 2 | 67 59 | (-) 2270 | -0.006876 |
| 1 1 1 1 | 16 3 2 2 | 72 59 | (-) 2615 | 0.006327 |
| 1 1 1 1 | 18 3 2 2 | 74 59 | (-) 2760 | -0.008265 |
| 1 1 1 1 | 18 6 2 2 | 74 62 | (-) 2763 | -0.005579 |
| 2 1 2 1 | 17 1 1 1 | 129 1 | (-) 8257 | -0.005937 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (+) 6385 | -0.008110 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | -0.009479 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | (+) 6498 | 0.011759 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | 0.013877 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | 0.017805 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | 0.020958 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | (+) 6727 | 0.011731 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | (-) 6727 | 0.013826 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | (+) 7078 | 0.019257 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | (-) 7078 | 0.023382 |
| 2 1 2 1 | 9 1 1 2 | 121 57 | (+) 7317 | 0.011062 |
| 2 1 2 1 | 9 1 1 2 | 121 57 | (-) 7317 | 0.013339 |
| 2 1 2 1 | 10 1 1 2 | 122 57 | (+) 7438 | -0.011136 |
| 2 1 2 1 | 10 1 1 2 | 122 57 | (-) 7438 | -0.013269 |
| 2 1 2 1 | 13 1 1 2 | 125 57 | (+) 7807 | 0.005675 |
| 2 1 2 1 | 13 1 1 2 | 125 57 | (-) 7807 | 0.006595 |
| 2 1 2 1 | 15 1 1 2 | 127 57 | (+) 8058 | -0.008023 |
| 2 1 2 1 | 15 1 1 2 | 127 57 | (-) 8058 | -0.010316 |
| 2 1 2 1 | 17 1 1 2 | 129 57 | (+) 8313 | -0.005974 |
| 2 1 2 1 | 17 1 1 2 | 129 57 | (-) 8313 | -0.006521 |
| 2 1 2 1 | 18 1 1 2 | 130 57 | (+) 8442 | 0.005802 |
| 2 1 2 1 | 18 1 1 2 | 130 57 | (-) 8442 | 0.007807 |
| 2 1 2 1 | 2 2 1 2 | 114 58 | (-) 6499 | 0.006423 |
| 2 1 2 1 | 3 2 1 2 | 115 58 | (+) 6613 | 0.007762 |
| 2 1 2 1 | 3 2 1 2 | 115 58 | (-) 6613 | 0.009736 |
| 2 1 2 1 | 4 2 1 2 | 116 58 | (-) 6728 | 0.006380 |
| 2 1 2 1 | 7 2 1 2 | 119 58 | (+) 7079 | 0.008708 |
| 2 1 2 1 | 7 2 1 2 | 119 58 | (-) 7079 | 0.010946 |
| 2 1 2 1 | 9 2 1 2 | 121 58 | (-) 7318 | 0.006197 |
| 2 1 2 1 | 10 2 1 2 | 122 58 | (-) 7439 | -0.006203 |
| 2 1 2 1 | 3 3 1 2 | 115 59 | (+) 6614 | 0.006139 |
| 2 1 2 1 | 3 3 1 2 | 115 59 | (-) 6614 | 0.007089 |
| 2 1 2 1 | 4 3 1 2 | 116 59 | (-) 6729 | 0.005417 |
| 2 1 2 1 | 7 3 1 2 | 119 59 | (+) 7080 | 0.006838 |
| 2 1 2 1 | 7 3 1 2 | 119 59 | (-) 7080 | 0.008207 |
| 2 1 2 1 | 7 6 1 2 | 119 62 | (-) 7083 | 0.005501 |
| 3 1 3 1 | 17 1 1 1 | 160 1 | (-) 12721 | -0.005937 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (+) 10353 | -0.008110 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | -0.009479 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | (+) 10497 | 0.011759 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | 0.013877 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | 0.017805 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | 0.020958 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | (+) 10788 | 0.011731 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | (-) 10788 | 0.013826 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | (+) 11232 | 0.019257 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | (-) 11232 | 0.023382 |
| 3 1 3 1 | 9 1 1 2 | 152 57 | (+) 11533 | 0.011062 |
| 3 1 3 1 | 9 1 1 2 | 152 57 | (-) 11533 | 0.013339 |
| 3 1 3 1 | 10 1 1 2 | 153 57 | (+) 11685 | -0.011136 |
| 3 1 3 1 | 10 1 1 2 | 153 57 | (-) 11685 | -0.013269 |
| 3 1 3 1 | 13 1 1 2 | 156 57 | (+) 12147 | 0.005675 |
| 3 1 3 1 | 13 1 1 2 | 156 57 | (-) 12147 | 0.006595 |
| 3 1 3 1 | 15 1 1 2 | 158 57 | (+) 12460 | -0.008023 |
| 3 1 3 1 | 15 1 1 2 | 158 57 | (-) 12460 | -0.010316 |
| 3 1 3 1 | 17 1 1 2 | 160 57 | (+) 12777 | -0.005974 |
| 3 1 3 1 | 17 1 1 2 | 160 57 | (-) 12777 | -0.006521 |
| 3 1 3 1 | 18 1 1 2 | 161 57 | (+) 12937 | 0.005802 |
| 3 1 3 1 | 18 1 1 2 | 161 57 | (-) 12937 | 0.007807 |
| 3 1 3 1 | 2 2 1 2 | 145 58 | (-) 10498 | 0.006423 |
| 3 1 3 1 | 3 2 1 2 | 146 58 | (+) 10643 | 0.007762 |
| 3 1 3 1 | 3 2 1 2 | 146 58 | (-) 10643 | 0.009736 |
| 3 1 3 1 | 4 2 1 2 | 147 58 | (-) 10789 | 0.006380 |
| 3 1 3 1 | 7 2 1 2 | 150 58 | (+) 11233 | 0.008708 |
| 3 1 3 1 | 7 2 1 2 | 150 58 | (-) 11233 | 0.010946 |
| 3 1 3 1 | 9 2 1 2 | 152 58 | (-) 11534 | 0.006197 |
| 3 1 3 1 | 10 2 1 2 | 153 58 | (-) 11686 | -0.006203 |
| 3 1 3 1 | 3 3 1 2 | 146 59 | (+) 10644 | 0.006139 |
| 3 1 3 1 | 3 3 1 2 | 146 59 | (-) 10644 | 0.007089 |
| 3 1 3 1 | 4 3 1 2 | 147 59 | (-) 10790 | 0.005417 |
| 3 1 3 1 | 7 3 1 2 | 150 59 | (+) 11234 | 0.006838 |
| 3 1 3 1 | 7 3 1 2 | 150 59 | (-) 11234 | 0.008207 |
| 3 1 3 1 | 7 6 1 2 | 150 62 | (-) 11237 | 0.005501 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9474
Printed all single excitations greater than 0.198359
Printed all double excitations greater than 0.005114
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2122 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5820 %
Double Excitation Contribution (+/-): 0.5012 % / 0.9167 %
||T1||/||T2|| : 8.3381
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 | | 0.516469 |
| 2 2 | 2 1 | 114 | | -0.378784 |
| 2 2 | 3 1 | 115 | | -0.216571 |
| 3 3 | 1 1 | 144 | | 0.516469 |
| 3 3 | 2 1 | 145 | | -0.378784 |
| 3 3 | 3 1 | 146 | | -0.216571 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 13 1 1 | 113 13 | (-) 6341 | 0.006032 |
| 2 1 2 1 | 1 14 1 1 | 113 14 | (-) 6342 | -0.004860 |
| 2 1 2 1 | 1 23 1 1 | 113 23 | (-) 6351 | 0.005025 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | (+) 6391 | -0.004948 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | (-) 6391 | 0.005401 |
| 2 1 2 1 | 1 8 1 2 | 113 64 | (+) 6392 | -0.005426 |
| 2 1 2 1 | 1 8 1 2 | 113 64 | (-) 6392 | 0.005948 |
| 2 1 2 1 | 1 11 1 2 | 113 67 | (+) 6395 | -0.009114 |
| 2 1 2 1 | 1 11 1 2 | 113 67 | (-) 6395 | 0.010431 |
| 2 1 2 1 | 2 11 1 2 | 114 67 | (+) 6508 | 0.006408 |
| 2 1 2 1 | 2 11 1 2 | 114 67 | (-) 6508 | -0.007328 |
| 2 1 2 1 | 1 14 1 2 | 113 70 | (+) 6398 | 0.005190 |
| 2 1 2 1 | 1 14 1 2 | 113 70 | (-) 6398 | -0.005760 |
| 2 1 2 1 | 2 14 1 2 | 114 70 | (-) 6511 | 0.004870 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | 0.007118 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | -0.008329 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | (+) 6513 | -0.005515 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | 0.006318 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | -0.009142 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | 0.010679 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | (+) 6515 | 0.006844 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | (-) 6515 | -0.007875 |
| 2 1 2 1 | 1 28 1 2 | 113 84 | (-) 6412 | 0.005387 |
| 3 1 3 1 | 1 13 1 1 | 144 13 | (-) 10309 | 0.006032 |
| 3 1 3 1 | 1 14 1 1 | 144 14 | (-) 10310 | -0.004860 |
| 3 1 3 1 | 1 23 1 1 | 144 23 | (-) 10319 | 0.005025 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | (+) 10359 | -0.004948 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | (-) 10359 | 0.005401 |
| 3 1 3 1 | 1 8 1 2 | 144 64 | (+) 10360 | -0.005426 |
| 3 1 3 1 | 1 8 1 2 | 144 64 | (-) 10360 | 0.005948 |
| 3 1 3 1 | 1 11 1 2 | 144 67 | (+) 10363 | -0.009114 |
| 3 1 3 1 | 1 11 1 2 | 144 67 | (-) 10363 | 0.010431 |
| 3 1 3 1 | 2 11 1 2 | 145 67 | (+) 10507 | 0.006408 |
| 3 1 3 1 | 2 11 1 2 | 145 67 | (-) 10507 | -0.007328 |
| 3 1 3 1 | 1 14 1 2 | 144 70 | (+) 10366 | 0.005190 |
| 3 1 3 1 | 1 14 1 2 | 144 70 | (-) 10366 | -0.005760 |
| 3 1 3 1 | 2 14 1 2 | 145 70 | (-) 10510 | 0.004870 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | 0.007118 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | -0.008329 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | (+) 10512 | -0.005515 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | 0.006318 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | -0.009142 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | 0.010679 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | (+) 10514 | 0.006844 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | (-) 10514 | -0.007875 |
| 3 1 3 1 | 1 28 1 2 | 144 84 | (-) 10380 | 0.005387 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.005282 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | 0.013896 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.008574 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.017695 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.011585 |
| 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | -0.010777 |
| 2 2 2 2 | 13 1 1 1 | 125 113 | (-) 7863 | 0.005636 |
| 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | -0.007398 |
| 2 2 2 2 | 17 1 1 1 | 129 113 | (-) 8369 | -0.006447 |
| 2 2 2 2 | 18 1 1 1 | 130 113 | (-) 8498 | 0.004931 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | -0.007875 |
| 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | -0.005084 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | -0.012338 |
| 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.007624 |
| 2 2 2 2 | 10 2 1 1 | 122 114 | (-) 7495 | 0.007812 |
| 2 2 2 2 | 15 2 1 1 | 127 114 | (-) 8115 | 0.005656 |
| 2 2 2 2 | 7 3 1 1 | 119 115 | (-) 7136 | -0.005630 |
| 3 2 3 2 | 1 1 1 1 | 144 113 | (+) 10409 | -0.010702 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | 0.011485 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | 0.013715 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | 0.011105 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | 0.008605 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | 0.006746 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | 0.012701 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | 0.013729 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | (+) 11589 | 0.007625 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | 0.008897 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | (+) 11741 | -0.006961 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | (-) 11741 | -0.008134 |
| 3 2 3 2 | 15 1 1 1 | 158 113 | (-) 12516 | -0.005633 |
| 3 2 3 2 | 17 1 1 1 | 160 113 | (-) 12833 | -0.004866 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | 0.011485 |
| 3 2 3 2 | 2 2 1 1 | 145 114 | (+) 10554 | -0.011537 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | -0.011161 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | -0.006255 |
| 3 2 3 2 | 4 2 1 1 | 147 114 | (+) 10845 | -0.008088 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | -0.009721 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | -0.009535 |
| 3 2 3 2 | 9 2 1 1 | 152 114 | (+) 11590 | -0.004885 |
| 3 2 3 2 | 9 2 1 1 | 152 114 | (-) 11590 | -0.005675 |
| 3 2 3 2 | 10 2 1 1 | 153 114 | (+) 11742 | 0.005328 |
| 3 2 3 2 | 10 2 1 1 | 153 114 | (-) 11742 | 0.005900 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | 0.013715 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | -0.011105 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | -0.011161 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | 0.006255 |
| 3 2 3 2 | 3 3 1 1 | 146 115 | (+) 10700 | -0.009221 |
| 3 2 3 2 | 4 3 1 1 | 147 115 | (+) 10846 | -0.005530 |
| 3 2 3 2 | 7 3 1 1 | 150 115 | (+) 11290 | -0.006009 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | 0.008605 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | -0.006746 |
| 3 2 3 2 | 2 4 1 1 | 145 116 | (+) 10556 | -0.008088 |
| 3 2 3 2 | 3 4 1 1 | 146 116 | (+) 10701 | -0.005530 |
| 3 2 3 2 | 4 4 1 1 | 147 116 | (+) 10847 | -0.005235 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | 0.012701 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | -0.013729 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | -0.009721 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | 0.009535 |
| 3 2 3 2 | 3 7 1 1 | 146 119 | (+) 10704 | -0.006009 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | (+) 10417 | 0.007625 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | -0.008897 |
| 3 2 3 2 | 2 9 1 1 | 145 121 | (+) 10561 | -0.004885 |
| 3 2 3 2 | 2 9 1 1 | 145 121 | (-) 10561 | 0.005675 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | (+) 10418 | -0.006961 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | (-) 10418 | 0.008134 |
| 3 2 3 2 | 2 10 1 1 | 145 122 | (+) 10562 | 0.005328 |
| 3 2 3 2 | 2 10 1 1 | 145 122 | (-) 10562 | -0.005900 |
| 3 2 3 2 | 1 15 1 1 | 144 127 | (-) 10423 | 0.005633 |
| 3 2 3 2 | 1 17 1 1 | 144 129 | (-) 10425 | 0.004866 |
| 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | 0.005282 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | 0.013896 |
| 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | 0.008574 |
| 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | 0.017695 |
| 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | 0.011585 |
| 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | -0.010777 |
| 3 3 3 3 | 13 1 1 1 | 156 144 | (-) 12234 | 0.005636 |
| 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | -0.007398 |
| 3 3 3 3 | 17 1 1 1 | 160 144 | (-) 12864 | -0.006447 |
| 3 3 3 3 | 18 1 1 1 | 161 144 | (-) 13024 | 0.004931 |
| 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | -0.007875 |
| 3 3 3 3 | 4 2 1 1 | 147 145 | (-) 10876 | -0.005084 |
| 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | -0.012338 |
| 3 3 3 3 | 9 2 1 1 | 152 145 | (-) 11621 | -0.007624 |
| 3 3 3 3 | 10 2 1 1 | 153 145 | (-) 11773 | 0.007812 |
| 3 3 3 3 | 15 2 1 1 | 158 145 | (-) 12548 | 0.005656 |
| 3 3 3 3 | 7 3 1 1 | 150 146 | (-) 11321 | -0.005630 |
| 1 2 2 1 | 29 1 1 1 | 91 1 | (-) 19321 | 0.005110 |
| 4 2 3 1 | 9 1 1 1 | 127 1 | (-) 23227 | -0.005110 |
| 4 3 2 1 | 9 1 1 1 | 71 1 | (-) 26756 | -0.005110 |
| 1 3 3 1 | 29 1 1 1 | 107 1 | (-) 29942 | -0.005110 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.198577
Printed all double excitations greater than 0.004763
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3628 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4946 %
Double Excitation Contribution (+/-): 0.3480 % / 1.1574 %
||T1||/||T2|| : 8.0888
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 | | 0.537747 |
| 2 2 | 2 1 | 114 | | -0.374908 |
| 3 3 | 1 1 | 144 | | -0.537747 |
| 3 3 | 2 1 | 145 | | 0.374908 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 7 1 1 | 113 7 | (-) 6335 | -0.004918 |
| 2 1 2 1 | 1 13 1 1 | 113 13 | (-) 6341 | 0.006393 |
| 2 1 2 1 | 1 14 1 1 | 113 14 | (-) 6342 | -0.005158 |
| 2 1 2 1 | 1 23 1 1 | 113 23 | (-) 6351 | 0.005278 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | (+) 6391 | -0.005005 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | (-) 6391 | 0.005872 |
| 2 1 2 1 | 1 8 1 2 | 113 64 | (+) 6392 | -0.005426 |
| 2 1 2 1 | 1 8 1 2 | 113 64 | (-) 6392 | 0.006286 |
| 2 1 2 1 | 1 11 1 2 | 113 67 | (+) 6395 | -0.009264 |
| 2 1 2 1 | 1 11 1 2 | 113 67 | (-) 6395 | 0.010991 |
| 2 1 2 1 | 2 11 1 2 | 114 67 | (+) 6508 | 0.006050 |
| 2 1 2 1 | 2 11 1 2 | 114 67 | (-) 6508 | -0.007410 |
| 2 1 2 1 | 1 14 1 2 | 113 70 | (+) 6398 | 0.005242 |
| 2 1 2 1 | 1 14 1 2 | 113 70 | (-) 6398 | -0.006052 |
| 2 1 2 1 | 2 14 1 2 | 114 70 | (-) 6511 | 0.004930 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | 0.007278 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | -0.008740 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | (+) 6513 | -0.005278 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | 0.006354 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | -0.009375 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | 0.011184 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | (+) 6515 | 0.006575 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | (-) 6515 | -0.007883 |
| 2 1 2 1 | 1 28 1 2 | 113 84 | (-) 6412 | 0.005614 |
| 3 1 3 1 | 1 7 1 1 | 144 7 | (-) 10303 | 0.004918 |
| 3 1 3 1 | 1 13 1 1 | 144 13 | (-) 10309 | -0.006393 |
| 3 1 3 1 | 1 14 1 1 | 144 14 | (-) 10310 | 0.005158 |
| 3 1 3 1 | 1 23 1 1 | 144 23 | (-) 10319 | -0.005278 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | (+) 10359 | 0.005005 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | (-) 10359 | -0.005872 |
| 3 1 3 1 | 1 8 1 2 | 144 64 | (+) 10360 | 0.005426 |
| 3 1 3 1 | 1 8 1 2 | 144 64 | (-) 10360 | -0.006286 |
| 3 1 3 1 | 1 11 1 2 | 144 67 | (+) 10363 | 0.009264 |
| 3 1 3 1 | 1 11 1 2 | 144 67 | (-) 10363 | -0.010991 |
| 3 1 3 1 | 2 11 1 2 | 145 67 | (+) 10507 | -0.006050 |
| 3 1 3 1 | 2 11 1 2 | 145 67 | (-) 10507 | 0.007410 |
| 3 1 3 1 | 1 14 1 2 | 144 70 | (+) 10366 | -0.005242 |
| 3 1 3 1 | 1 14 1 2 | 144 70 | (-) 10366 | 0.006052 |
| 3 1 3 1 | 2 14 1 2 | 145 70 | (-) 10510 | -0.004930 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | -0.007278 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | 0.008740 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | (+) 10512 | 0.005278 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | -0.006354 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | 0.009375 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | -0.011184 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | (+) 10514 | -0.006575 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | (-) 10514 | 0.007883 |
| 3 1 3 1 | 1 28 1 2 | 144 84 | (-) 10380 | -0.005614 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.005776 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | 0.014904 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.009142 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.018657 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.012145 |
| 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | -0.011296 |
| 2 2 2 2 | 13 1 1 1 | 125 113 | (-) 7863 | 0.005897 |
| 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | -0.007732 |
| 2 2 2 2 | 17 1 1 1 | 129 113 | (-) 8369 | -0.006739 |
| 2 2 2 2 | 18 1 1 1 | 130 113 | (-) 8498 | 0.005130 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | -0.008200 |
| 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | -0.005221 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | -0.012489 |
| 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.007619 |
| 2 2 2 2 | 10 2 1 1 | 122 114 | (-) 7495 | 0.007830 |
| 2 2 2 2 | 15 2 1 1 | 127 114 | (-) 8115 | 0.005645 |
| 2 2 2 2 | 7 3 1 1 | 119 115 | (-) 7136 | -0.005305 |
| 3 2 3 2 | 1 1 1 1 | 144 113 | (-) 10409 | -0.012776 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | (-) 10553 | 0.013570 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | 0.010344 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | 0.016322 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | 0.006183 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | 0.010330 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | 0.012293 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | 0.015647 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | (+) 11589 | 0.007771 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | 0.009511 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | (+) 11741 | -0.007034 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | (-) 11741 | -0.008828 |
| 3 2 3 2 | 15 1 1 1 | 158 113 | (+) 12516 | -0.004909 |
| 3 2 3 2 | 15 1 1 1 | 158 113 | (-) 12516 | -0.005940 |
| 3 2 3 2 | 17 1 1 1 | 160 113 | (-) 12833 | -0.005099 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | (-) 10410 | 0.013570 |
| 3 2 3 2 | 2 2 1 1 | 145 114 | (-) 10554 | -0.013209 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | -0.005631 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | -0.012696 |
| 3 2 3 2 | 4 2 1 1 | 147 114 | (-) 10845 | -0.009187 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | -0.008270 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | -0.011349 |
| 3 2 3 2 | 9 2 1 1 | 152 114 | (-) 11590 | -0.005873 |
| 3 2 3 2 | 10 2 1 1 | 153 114 | (+) 11742 | 0.004952 |
| 3 2 3 2 | 10 2 1 1 | 153 114 | (-) 11742 | 0.006389 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | -0.010344 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | 0.016322 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | 0.005631 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | -0.012696 |
| 3 2 3 2 | 3 3 1 1 | 146 115 | (-) 10700 | -0.009891 |
| 3 2 3 2 | 4 3 1 1 | 147 115 | (-) 10846 | -0.006077 |
| 3 2 3 2 | 7 3 1 1 | 150 115 | (-) 11290 | -0.006448 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | -0.006183 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | 0.010330 |
| 3 2 3 2 | 2 4 1 1 | 145 116 | (-) 10556 | -0.009187 |
| 3 2 3 2 | 3 4 1 1 | 146 116 | (-) 10701 | -0.006077 |
| 3 2 3 2 | 4 4 1 1 | 147 116 | (-) 10847 | -0.005712 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | -0.012293 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | 0.015647 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | 0.008270 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | -0.011349 |
| 3 2 3 2 | 3 7 1 1 | 146 119 | (-) 10704 | -0.006448 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | (+) 10417 | -0.007771 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | 0.009511 |
| 3 2 3 2 | 2 9 1 1 | 145 121 | (-) 10561 | -0.005873 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | (+) 10418 | 0.007034 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | (-) 10418 | -0.008828 |
| 3 2 3 2 | 2 10 1 1 | 145 122 | (+) 10562 | -0.004952 |
| 3 2 3 2 | 2 10 1 1 | 145 122 | (-) 10562 | 0.006389 |
| 3 2 3 2 | 1 15 1 1 | 144 127 | (+) 10423 | 0.004909 |
| 3 2 3 2 | 1 15 1 1 | 144 127 | (-) 10423 | -0.005940 |
| 3 2 3 2 | 1 17 1 1 | 144 129 | (-) 10425 | -0.005099 |
| 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | -0.005776 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | -0.014904 |
| 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | -0.009142 |
| 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | -0.018657 |
| 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | -0.012145 |
| 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | 0.011296 |
| 3 3 3 3 | 13 1 1 1 | 156 144 | (-) 12234 | -0.005897 |
| 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | 0.007732 |
| 3 3 3 3 | 17 1 1 1 | 160 144 | (-) 12864 | 0.006739 |
| 3 3 3 3 | 18 1 1 1 | 161 144 | (-) 13024 | -0.005130 |
| 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | 0.008200 |
| 3 3 3 3 | 4 2 1 1 | 147 145 | (-) 10876 | 0.005221 |
| 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | 0.012489 |
| 3 3 3 3 | 9 2 1 1 | 152 145 | (-) 11621 | 0.007619 |
| 3 3 3 3 | 10 2 1 1 | 153 145 | (-) 11773 | -0.007830 |
| 3 3 3 3 | 15 2 1 1 | 158 145 | (-) 12548 | -0.005645 |
| 3 3 3 3 | 7 3 1 1 | 150 146 | (-) 11321 | 0.005305 |
| 1 2 2 1 | 29 1 1 1 | 91 1 | (-) 19321 | 0.005327 |
| 4 2 3 1 | 9 1 1 1 | 127 1 | (-) 23227 | -0.005268 |
| 4 3 2 1 | 9 1 1 1 | 71 1 | (-) 26756 | 0.005268 |
| 1 3 3 1 | 29 1 1 1 | 107 1 | (-) 29942 | 0.005327 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9326
Printed all single excitations greater than 0.198489
Printed all double excitations greater than 0.004908
*******************************************************************************
--------------------------
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 0.2503214180 6.8115922823
2 0.3274425821 8.9101659092
3 0.3294914302 8.9659179023
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.042165469999347
@@ 2 2 -106.965044305906147
@@ 2 3 -106.962995457794236
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8116 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1247 %
Double Excitation Contribution : 4.8753 %
||T1||/||T2|| : 4.4172
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 | | 0.816350 |
| 1 2 | 2 1 | 64 | | 0.367487 |
| 1 2 | 3 1 | 65 | | 0.275257 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 26 2 2 | 49 82 | 10903 | 0.053488 |
| 2 1 1 1 | 22 26 2 2 | 53 82 | 10907 | 0.059175 |
| 1 1 2 1 | 22 26 1 2 | 84 82 | 10938 | 0.046031 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9411
Printed all single excitations greater than 0.195064
Printed all double excitations greater than 0.044160
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9102 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3632 %
Double Excitation Contribution : 4.6368 %
||T1||/||T2|| : 4.5351
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 | | -0.747358 |
| 2 1 | 2 2 | 33 | | 0.512788 |
| 2 1 | 3 2 | 34 | | 0.240932 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 42 1 1 | 19 42 | 5513 | -0.043325 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9388
Printed all single excitations greater than 0.195308
Printed all double excitations greater than 0.043066
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9659 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2600 %
Double Excitation Contribution : 4.7400 %
||T1||/||T2|| : 4.4830
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 | | -0.220975 |
| 1 2 | 2 1 | 64 | | 0.655048 |
| 1 2 | 3 1 | 65 | | -0.481752 |
| 1 2 | 4 1 | 66 | | 0.319675 |
| 1 2 | 7 1 | 69 | | 0.285981 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 27 27 1 2 | 89 83 | 11077 | 0.044434 |
| 1 1 2 1 | 31 27 1 2 | 93 83 | 11081 | 0.047286 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9477
Printed all single excitations greater than 0.195202
Printed all double excitations greater than 0.043543
*******************************************************************************
--------------------------
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 0.2477824194 6.7425026146
2 0.3251540200 8.8478909650
3 0.3258585602 8.8670624802
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.044704468645619
@@ 2 2 -106.967332868063266
@@ 2 3 -106.966628327821766
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7425 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3923 %
Double Excitation Contribution (+/-): 0.4065 % / 1.2013 %
||T1||/||T2|| : 7.8230
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 | | 0.815544 |
| 1 2 | 2 1 | 64 | | 0.388123 |
| 1 2 | 3 1 | 65 | | 0.270865 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | -0.026039 |
| 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | -0.029165 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9437
Printed all single excitations greater than 0.198386
Printed all double excitations greater than 0.025359
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8479 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4337 %
Double Excitation Contribution (+/-): 0.4302 % / 1.1361 %
||T1||/||T2|| : 7.9274
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 | | -0.754398 |
| 2 1 | 2 2 | 33 | | 0.536331 |
| 2 1 | 3 2 | 34 | | 0.259573 |
| 2 1 | 4 2 | 35 | | 0.203061 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 26 2 1 1 | 26 2 | (-) 160 | -0.005412 |
| 2 1 1 1 | 10 41 2 1 | 41 41 | (-) 5401 | 0.007078 |
| 2 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | -0.006312 |
| 2 1 1 1 | 16 41 2 1 | 47 41 | (+) 5407 | 0.005644 |
| 2 1 1 1 | 16 41 2 1 | 47 41 | (-) 5407 | -0.009792 |
| 2 1 1 1 | 17 41 2 1 | 48 41 | (+) 5408 | -0.005796 |
| 2 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | 0.006412 |
| 2 1 1 1 | 26 41 2 1 | 57 41 | (+) 5417 | 0.005318 |
| 2 1 1 1 | 26 41 2 1 | 57 41 | (-) 5417 | -0.007116 |
| 2 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | -0.007192 |
| 2 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | -0.007971 |
| 2 1 1 1 | 14 42 1 1 | 14 42 | (+) 5508 | -0.005546 |
| 2 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | 0.012076 |
| 2 1 1 1 | 15 42 1 1 | 15 42 | (+) 5509 | -0.014710 |
| 2 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.019544 |
| 2 1 1 1 | 16 42 1 1 | 16 42 | (+) 5510 | -0.008573 |
| 2 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | 0.011969 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | (+) 5513 | -0.017573 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.021623 |
| 2 1 1 1 | 21 42 1 1 | 21 42 | (+) 5515 | -0.010962 |
| 2 1 1 1 | 21 42 1 1 | 21 42 | (-) 5515 | 0.012957 |
| 2 1 1 1 | 22 42 1 1 | 22 42 | (+) 5516 | 0.010093 |
| 2 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | -0.012040 |
| 2 1 1 1 | 25 42 1 1 | 25 42 | (+) 5519 | -0.005132 |
| 2 1 1 1 | 25 42 1 1 | 25 42 | (-) 5519 | 0.005923 |
| 2 1 1 1 | 27 42 1 1 | 27 42 | (+) 5521 | 0.007283 |
| 2 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | -0.009263 |
| 2 1 1 1 | 29 42 1 1 | 29 42 | (+) 5523 | 0.005799 |
| 2 1 1 1 | 29 42 1 1 | 29 42 | (-) 5523 | -0.006178 |
| 2 1 1 1 | 30 42 1 1 | 30 42 | (+) 5524 | -0.005264 |
| 2 1 1 1 | 30 42 1 1 | 30 42 | (-) 5524 | 0.007016 |
| 2 1 1 1 | 13 42 2 1 | 44 42 | (+) 5538 | 0.007698 |
| 2 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | -0.008838 |
| 2 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | -0.010920 |
| 2 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | 0.012568 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | -0.016899 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.019630 |
| 2 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | -0.010381 |
| 2 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | 0.012052 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.017809 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.021467 |
| 2 1 1 1 | 21 42 2 1 | 52 42 | (+) 5546 | -0.010932 |
| 2 1 1 1 | 21 42 2 1 | 52 42 | (-) 5546 | 0.012940 |
| 2 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | 0.010079 |
| 2 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | -0.011985 |
| 2 1 1 1 | 25 42 2 1 | 56 42 | (+) 5550 | -0.005089 |
| 2 1 1 1 | 25 42 2 1 | 56 42 | (-) 5550 | 0.005904 |
| 2 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | 0.007135 |
| 2 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | -0.009183 |
| 2 1 1 1 | 29 42 2 1 | 60 42 | (+) 5554 | 0.005737 |
| 2 1 1 1 | 29 42 2 1 | 60 42 | (-) 5554 | -0.006180 |
| 2 1 1 1 | 30 42 2 1 | 61 42 | (+) 5555 | -0.005171 |
| 2 1 1 1 | 30 42 2 1 | 61 42 | (-) 5555 | 0.007005 |
| 2 1 1 1 | 2 43 1 1 | 2 43 | (-) 5630 | -0.005751 |
| 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.006803 |
| 2 1 1 1 | 4 43 1 1 | 4 43 | (-) 5632 | 0.007798 |
| 2 1 1 1 | 7 43 1 1 | 7 43 | (-) 5635 | 0.013387 |
| 2 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.005351 |
| 2 1 1 1 | 10 43 1 1 | 10 43 | (-) 5638 | -0.008395 |
| 2 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | -0.011362 |
| 2 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | 0.015108 |
| 2 1 1 1 | 24 43 1 1 | 24 43 | (-) 5652 | 0.007757 |
| 2 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | -0.008587 |
| 2 1 1 1 | 24 43 2 1 | 55 43 | (+) 5683 | 0.008415 |
| 2 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | -0.013338 |
| 2 1 1 1 | 25 43 2 1 | 56 43 | (+) 5684 | 0.005155 |
| 2 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | -0.009331 |
| 2 1 1 1 | 28 43 2 1 | 59 43 | (+) 5687 | 0.012206 |
| 2 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.015413 |
| 2 1 1 1 | 30 43 2 1 | 61 43 | (+) 5689 | 0.006603 |
| 2 1 1 1 | 30 43 2 1 | 61 43 | (-) 5689 | -0.008036 |
| 2 1 1 1 | 31 43 2 1 | 62 43 | (+) 5690 | -0.007297 |
| 2 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | 0.008746 |
| 2 1 1 1 | 16 44 2 1 | 47 44 | (-) 5809 | 0.006442 |
| 2 1 1 1 | 23 44 2 1 | 54 44 | (-) 5816 | 0.006862 |
| 2 1 1 1 | 5 46 1 1 | 5 46 | (-) 6035 | -0.005655 |
| 2 1 1 1 | 5 46 2 1 | 36 46 | (-) 6066 | -0.005603 |
| 1 1 2 1 | 24 1 1 1 | 86 1 | (-) 86 | 0.005511 |
| 1 1 2 1 | 3 41 1 1 | 65 41 | (-) 5425 | -0.006764 |
| 1 1 2 1 | 32 41 1 1 | 94 41 | (-) 5454 | 0.006683 |
| 1 1 2 1 | 34 41 1 1 | 96 41 | (-) 5456 | 0.008298 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | -0.010462 |
| 1 1 2 1 | 36 41 1 1 | 98 41 | (-) 5458 | -0.010532 |
| 1 1 2 1 | 37 41 1 1 | 99 41 | (-) 5459 | 0.005634 |
| 1 1 2 1 | 39 41 1 1 | 101 41 | (-) 5461 | -0.019462 |
| 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | 0.008127 |
| 1 1 2 1 | 42 41 1 1 | 104 41 | (-) 5464 | 0.010639 |
| 1 1 2 1 | 43 41 1 1 | 105 41 | (-) 5465 | 0.007573 |
| 1 1 2 1 | 44 41 1 1 | 106 41 | (-) 5466 | 0.015632 |
| 1 1 2 1 | 46 41 1 1 | 108 41 | (-) 5468 | -0.021162 |
| 1 1 2 1 | 56 41 1 1 | 118 41 | (-) 5478 | -0.010603 |
| 1 1 2 1 | 25 42 1 1 | 87 42 | (-) 5581 | 0.006759 |
| 1 1 2 1 | 35 42 1 1 | 97 42 | (-) 5591 | 0.005023 |
| 1 1 2 1 | 36 42 1 1 | 98 42 | (-) 5592 | 0.005021 |
| 1 1 2 1 | 5 43 1 1 | 67 43 | (+) 5695 | -0.005636 |
| 1 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | 0.006904 |
| 1 1 2 1 | 8 43 1 1 | 70 43 | (-) 5698 | -0.005017 |
| 1 1 2 1 | 22 43 1 1 | 84 43 | (+) 5712 | -0.005400 |
| 1 1 2 1 | 22 43 1 1 | 84 43 | (-) 5712 | 0.006291 |
| 1 1 2 1 | 23 43 1 1 | 85 43 | (+) 5713 | 0.008008 |
| 1 1 2 1 | 23 43 1 1 | 85 43 | (-) 5713 | -0.009285 |
| 1 1 2 1 | 24 43 1 1 | 86 43 | (+) 5714 | 0.011552 |
| 1 1 2 1 | 24 43 1 1 | 86 43 | (-) 5714 | -0.013605 |
| 1 1 2 1 | 25 43 1 1 | 87 43 | (+) 5715 | 0.008107 |
| 1 1 2 1 | 25 43 1 1 | 87 43 | (-) 5715 | -0.009344 |
| 1 1 2 1 | 28 43 1 1 | 90 43 | (+) 5718 | 0.012612 |
| 1 1 2 1 | 28 43 1 1 | 90 43 | (-) 5718 | -0.015248 |
| 1 1 2 1 | 30 43 1 1 | 92 43 | (+) 5720 | 0.006643 |
| 1 1 2 1 | 30 43 1 1 | 92 43 | (-) 5720 | -0.008116 |
| 1 1 2 1 | 31 43 1 1 | 93 43 | (+) 5721 | -0.007295 |
| 1 1 2 1 | 31 43 1 1 | 93 43 | (-) 5721 | 0.008648 |
| 1 1 2 1 | 36 43 1 1 | 98 43 | (+) 5726 | -0.005377 |
| 1 1 2 1 | 36 43 1 1 | 98 43 | (-) 5726 | 0.006784 |
| 1 1 2 1 | 39 43 1 1 | 101 43 | (-) 5729 | -0.005008 |
| 1 1 2 1 | 33 44 1 1 | 95 44 | (-) 5857 | -0.005965 |
| 1 1 2 1 | 37 44 1 1 | 99 44 | (-) 5861 | -0.007178 |
| 1 1 2 1 | 32 45 1 1 | 94 45 | (-) 5990 | 0.005736 |
| 4 1 3 1 | 11 1 1 1 | 129 1 | (-) 129 | -0.005416 |
| 4 1 3 1 | 5 41 1 1 | 123 41 | (-) 5483 | 0.006128 |
| 4 1 3 1 | 8 44 1 1 | 126 44 | (+) 5888 | 0.005261 |
| 4 1 3 1 | 8 44 1 1 | 126 44 | (-) 5888 | -0.006490 |
| 4 1 3 1 | 12 44 1 1 | 130 44 | (+) 5892 | 0.005674 |
| 4 1 3 1 | 12 44 1 1 | 130 44 | (-) 5892 | -0.007056 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.198427
Printed all double excitations greater than 0.005006
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.8671 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4341 %
Double Excitation Contribution (+/-): 0.3942 % / 1.1717 %
||T1||/||T2|| : 7.9285
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 | | -0.268193 |
| 1 2 | 2 1 | 64 | | 0.649987 |
| 1 2 | 3 1 | 65 | | -0.481805 |
| 1 2 | 4 1 | 66 | | 0.346748 |
| 1 2 | 7 1 | 69 | | 0.322694 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 26 1 2 | 1 82 | (-) 10855 | -0.005408 |
| 2 1 1 1 | 8 26 1 2 | 8 82 | (-) 10862 | -0.005765 |
| 2 1 1 1 | 17 26 2 2 | 48 82 | (-) 10902 | 0.005857 |
| 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | 0.009297 |
| 2 1 1 1 | 19 26 2 2 | 50 82 | (-) 10904 | 0.005912 |
| 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | 0.009919 |
| 2 1 1 1 | 24 26 2 2 | 55 82 | (-) 10909 | 0.005937 |
| 2 1 1 1 | 25 26 2 2 | 56 82 | (-) 10910 | -0.005920 |
| 2 1 1 1 | 5 27 2 2 | 36 83 | (-) 11024 | -0.005708 |
| 2 1 1 1 | 6 27 2 2 | 37 83 | (-) 11025 | 0.007982 |
| 2 1 1 1 | 7 27 2 2 | 38 83 | (-) 11026 | 0.006791 |
| 2 1 1 1 | 10 27 2 2 | 41 83 | (-) 11029 | 0.013676 |
| 2 1 1 1 | 12 27 2 2 | 43 83 | (-) 11031 | -0.005584 |
| 2 1 1 1 | 13 27 2 2 | 44 83 | (-) 11032 | -0.006038 |
| 2 1 1 1 | 14 27 2 2 | 45 83 | (-) 11033 | -0.007090 |
| 2 1 1 1 | 15 27 2 2 | 46 83 | (-) 11034 | -0.010129 |
| 2 1 1 1 | 17 27 2 2 | 48 83 | (-) 11036 | 0.013351 |
| 2 1 1 1 | 27 27 2 2 | 58 83 | (-) 11046 | 0.006511 |
| 2 1 1 1 | 29 27 2 2 | 60 83 | (-) 11048 | -0.005011 |
| 2 1 1 1 | 27 28 1 2 | 27 84 | (-) 11149 | -0.005746 |
| 2 1 1 1 | 1 29 1 2 | 1 85 | (-) 11257 | 0.011387 |
| 2 1 1 1 | 2 29 1 2 | 2 85 | (-) 11258 | -0.010235 |
| 2 1 1 1 | 5 29 1 2 | 5 85 | (-) 11261 | 0.005296 |
| 2 1 1 1 | 7 29 1 2 | 7 85 | (-) 11263 | -0.006725 |
| 2 1 1 1 | 9 29 1 2 | 9 85 | (-) 11265 | -0.006287 |
| 2 1 1 1 | 24 29 1 2 | 24 85 | (-) 11280 | -0.005644 |
| 2 1 1 1 | 25 29 1 2 | 25 85 | (+) 11281 | -0.006901 |
| 2 1 1 1 | 25 29 1 2 | 25 85 | (-) 11281 | 0.007964 |
| 2 1 1 1 | 26 29 1 2 | 26 85 | (+) 11282 | -0.011024 |
| 2 1 1 1 | 26 29 1 2 | 26 85 | (-) 11282 | 0.012621 |
| 2 1 1 1 | 27 29 1 2 | 27 85 | (+) 11283 | -0.006458 |
| 2 1 1 1 | 27 29 1 2 | 27 85 | (-) 11283 | 0.007593 |
| 2 1 1 1 | 30 29 1 2 | 30 85 | (+) 11286 | -0.011285 |
| 2 1 1 1 | 30 29 1 2 | 30 85 | (-) 11286 | 0.013345 |
| 2 1 1 1 | 1 29 2 2 | 32 85 | (+) 11288 | -0.007495 |
| 2 1 1 1 | 1 29 2 2 | 32 85 | (-) 11288 | 0.008943 |
| 2 1 1 1 | 2 29 2 2 | 33 85 | (+) 11289 | 0.006342 |
| 2 1 1 1 | 2 29 2 2 | 33 85 | (-) 11289 | -0.007717 |
| 2 1 1 1 | 7 29 2 2 | 38 85 | (-) 11294 | -0.005093 |
| 2 1 1 1 | 3 30 2 2 | 34 86 | (-) 11424 | -0.007124 |
| 2 1 1 1 | 4 30 2 2 | 35 86 | (-) 11425 | -0.010089 |
| 2 1 1 1 | 5 30 2 2 | 36 86 | (-) 11426 | -0.007224 |
| 2 1 1 1 | 8 30 2 2 | 39 86 | (-) 11429 | -0.011944 |
| 2 1 1 1 | 10 30 2 2 | 41 86 | (-) 11431 | -0.007399 |
| 2 1 1 1 | 11 30 2 2 | 42 86 | (-) 11432 | 0.007266 |
| 2 1 1 1 | 16 30 2 2 | 47 86 | (-) 11437 | 0.005130 |
| 2 1 1 1 | 20 34 1 2 | 20 90 | (-) 11946 | -0.005698 |
| 2 1 1 1 | 21 34 1 2 | 21 90 | (-) 11947 | -0.008659 |
| 2 1 1 1 | 22 34 1 2 | 22 90 | (-) 11948 | -0.005437 |
| 2 1 1 1 | 25 34 1 2 | 25 90 | (-) 11951 | -0.010141 |
| 2 1 1 1 | 27 34 1 2 | 27 90 | (-) 11953 | -0.008013 |
| 2 1 1 1 | 28 34 1 2 | 28 90 | (-) 11954 | 0.006161 |
| 2 1 1 1 | 21 34 2 2 | 52 90 | (+) 11978 | 0.005193 |
| 2 1 1 1 | 21 34 2 2 | 52 90 | (-) 11978 | -0.008139 |
| 2 1 1 1 | 25 34 2 2 | 56 90 | (+) 11982 | 0.006063 |
| 2 1 1 1 | 25 34 2 2 | 56 90 | (-) 11982 | -0.008436 |
| 2 1 1 1 | 27 34 2 2 | 58 90 | (+) 11984 | 0.005491 |
| 2 1 1 1 | 27 34 2 2 | 58 90 | (-) 11984 | -0.006963 |
| 2 1 1 1 | 4 35 1 2 | 4 91 | (+) 12064 | 0.005673 |
| 2 1 1 1 | 5 35 1 2 | 5 91 | (+) 12065 | -0.005178 |
| 2 1 1 1 | 14 41 1 2 | 14 97 | (+) 12878 | 0.005825 |
| 2 1 1 1 | 16 44 1 2 | 16 100 | (+) 13282 | -0.005808 |
| 2 1 1 1 | 25 45 2 2 | 56 101 | (+) 13456 | -0.008311 |
| 2 1 1 1 | 26 45 2 2 | 57 101 | (+) 13457 | 0.006554 |
| 2 1 1 1 | 2 48 1 2 | 2 104 | (+) 13804 | 0.011105 |
| 2 1 1 1 | 3 48 1 2 | 3 104 | (+) 13805 | -0.008471 |
| 2 1 1 1 | 4 48 1 2 | 4 104 | (+) 13806 | 0.005944 |
| 2 1 1 1 | 7 48 1 2 | 7 104 | (+) 13809 | 0.005083 |
| 1 1 2 1 | 18 26 1 2 | 80 82 | (+) 10934 | -0.006773 |
| 1 1 2 1 | 18 26 1 2 | 80 82 | (-) 10934 | 0.006969 |
| 1 1 2 1 | 22 26 1 2 | 84 82 | (+) 10938 | -0.006682 |
| 1 1 2 1 | 22 26 1 2 | 84 82 | (-) 10938 | 0.007481 |
| 1 1 2 1 | 53 26 1 2 | 115 82 | (-) 10969 | -0.005718 |
| 1 1 2 1 | 54 26 1 2 | 116 82 | (-) 10970 | 0.005275 |
| 1 1 2 1 | 25 27 1 2 | 87 83 | (-) 11075 | 0.008852 |
| 1 1 2 1 | 26 27 1 2 | 88 83 | (-) 11076 | -0.012835 |
| 1 1 2 1 | 27 27 1 2 | 89 83 | (-) 11077 | -0.020368 |
| 1 1 2 1 | 28 27 1 2 | 90 83 | (-) 11078 | -0.012348 |
| 1 1 2 1 | 31 27 1 2 | 93 83 | (-) 11081 | -0.022632 |
| 1 1 2 1 | 33 27 1 2 | 95 83 | (-) 11083 | -0.015745 |
| 1 1 2 1 | 34 27 1 2 | 96 83 | (-) 11084 | 0.013486 |
| 1 1 2 1 | 37 27 1 2 | 99 83 | (-) 11087 | -0.006996 |
| 1 1 2 1 | 39 27 1 2 | 101 83 | (-) 11089 | 0.008828 |
| 1 1 2 1 | 41 27 1 2 | 103 83 | (-) 11091 | 0.008703 |
| 1 1 2 1 | 42 27 1 2 | 104 83 | (-) 11092 | -0.005992 |
| 1 1 2 1 | 56 27 1 2 | 118 83 | (+) 11106 | -0.006141 |
| 1 1 2 1 | 56 27 1 2 | 118 83 | (-) 11106 | 0.007473 |
| 1 1 2 1 | 15 28 1 2 | 77 84 | (-) 11199 | -0.005457 |
| 1 1 2 1 | 16 28 1 2 | 78 84 | (-) 11200 | -0.005551 |
| 1 1 2 1 | 19 28 1 2 | 81 84 | (-) 11203 | -0.009999 |
| 1 1 2 1 | 22 28 1 2 | 84 84 | (-) 11206 | 0.005209 |
| 1 1 2 1 | 24 28 1 2 | 86 84 | (-) 11208 | 0.007890 |
| 1 1 2 1 | 26 28 1 2 | 88 84 | (-) 11210 | -0.010068 |
| 1 1 2 1 | 36 28 1 2 | 98 84 | (-) 11220 | -0.005022 |
| 1 1 2 1 | 3 30 1 2 | 65 86 | (+) 11455 | 0.005028 |
| 1 1 2 1 | 3 30 1 2 | 65 86 | (-) 11455 | -0.005872 |
| 1 1 2 1 | 4 30 1 2 | 66 86 | (+) 11456 | 0.006421 |
| 1 1 2 1 | 4 30 1 2 | 66 86 | (-) 11456 | -0.009007 |
| 1 1 2 1 | 5 30 1 2 | 67 86 | (-) 11457 | -0.005811 |
| 1 1 2 1 | 8 30 1 2 | 70 86 | (+) 11460 | 0.007640 |
| 1 1 2 1 | 8 30 1 2 | 70 86 | (-) 11460 | -0.009908 |
| 1 1 2 1 | 10 30 1 2 | 72 86 | (-) 11462 | -0.005813 |
| 1 1 2 1 | 11 30 1 2 | 73 86 | (-) 11463 | 0.005681 |
| 1 1 2 1 | 36 33 1 2 | 98 89 | (+) 11890 | 0.006498 |
| 1 1 2 1 | 45 33 1 2 | 107 89 | (-) 11899 | 0.006812 |
| 1 1 2 1 | 52 33 1 2 | 114 89 | (-) 11906 | 0.006313 |
| 1 1 2 1 | 48 42 1 2 | 110 98 | (+) 13108 | -0.005022 |
| 4 1 3 1 | 3 26 1 2 | 121 82 | (-) 10975 | 0.007831 |
| 4 1 3 1 | 4 26 1 2 | 122 82 | (-) 10976 | -0.006039 |
| 4 1 3 1 | 13 26 1 2 | 131 82 | (-) 10985 | 0.006386 |
| 4 1 3 1 | 14 26 1 2 | 132 82 | (-) 10986 | 0.005208 |
| 4 1 3 1 | 1 27 1 2 | 119 83 | (+) 11107 | 0.008753 |
| 4 1 3 1 | 1 27 1 2 | 119 83 | (-) 11107 | -0.010264 |
| 4 1 3 1 | 2 27 1 2 | 120 83 | (+) 11108 | 0.013752 |
| 4 1 3 1 | 2 27 1 2 | 120 83 | (-) 11108 | -0.017176 |
| 4 1 3 1 | 3 27 1 2 | 121 83 | (+) 11109 | 0.007858 |
| 4 1 3 1 | 3 27 1 2 | 121 83 | (-) 11109 | -0.009475 |
| 4 1 3 1 | 6 27 1 2 | 124 83 | (+) 11112 | 0.014559 |
| 4 1 3 1 | 6 27 1 2 | 124 83 | (-) 11112 | -0.018039 |
| 4 1 3 1 | 8 27 1 2 | 126 83 | (+) 11114 | 0.010532 |
| 4 1 3 1 | 8 27 1 2 | 126 83 | (-) 11114 | -0.012644 |
| 4 1 3 1 | 9 27 1 2 | 127 83 | (+) 11115 | -0.008180 |
| 4 1 3 1 | 9 27 1 2 | 127 83 | (-) 11115 | 0.010313 |
| 4 1 3 1 | 12 27 1 2 | 130 83 | (-) 11118 | -0.005216 |
| 4 1 3 1 | 14 27 1 2 | 132 83 | (+) 11120 | -0.005379 |
| 4 1 3 1 | 14 27 1 2 | 132 83 | (-) 11120 | 0.006746 |
| 4 1 3 1 | 16 27 1 2 | 134 83 | (+) 11122 | -0.005509 |
| 4 1 3 1 | 16 27 1 2 | 134 83 | (-) 11122 | 0.006707 |
| 4 1 3 1 | 9 28 1 2 | 127 84 | (-) 11249 | -0.006869 |
| 4 1 3 1 | 10 28 1 2 | 128 84 | (-) 11250 | 0.009820 |
| 4 1 3 1 | 11 28 1 2 | 129 84 | (-) 11251 | 0.015785 |
| 4 1 3 1 | 12 28 1 2 | 130 84 | (-) 11252 | 0.009633 |
| 4 1 3 1 | 15 28 1 2 | 133 84 | (-) 11255 | 0.017201 |
| 4 1 3 1 | 3 29 1 2 | 121 85 | (-) 11377 | 0.006801 |
| 4 1 3 1 | 8 29 1 2 | 126 85 | (-) 11382 | -0.005622 |
| 4 1 3 1 | 10 29 1 2 | 128 85 | (-) 11384 | 0.007171 |
| 4 1 3 1 | 6 38 1 2 | 124 94 | (+) 12586 | 0.011347 |
| 4 1 3 1 | 7 38 1 2 | 125 94 | (+) 12587 | -0.008484 |
| 4 1 3 1 | 8 38 1 2 | 126 94 | (+) 12588 | 0.005469 |
| 1 2 2 2 | 56 5 1 1 | 118 117 | (-) 15662 | 0.006373 |
| 4 2 3 2 | 16 4 1 1 | 134 116 | (+) 15544 | 0.005313 |
| 1 3 2 3 | 22 21 1 1 | 84 164 | (-) 21926 | -0.006373 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.198428
Printed all double excitations greater than 0.005005
*******************************************************************************
--------------------------
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 0.2503214180 6.8115922823
2 0.3274425821 8.9101659092
3 0.3294914302 8.9659179023
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.042165469999318
@@ 3 2 -106.965044305906147
@@ 3 3 -106.962995457794207
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8116 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1247 %
Double Excitation Contribution : 4.8753 %
||T1||/||T2|| : 4.4172
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 | | 0.816350 |
| 1 3 | 2 1 | 80 | | 0.367487 |
| 1 3 | 3 1 | 81 | | 0.275257 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 23 47 1 2 | 23 103 | 13691 | 0.046031 |
| 3 1 1 1 | 19 47 2 2 | 50 103 | 13718 | 0.053488 |
| 3 1 1 1 | 23 47 2 2 | 54 103 | 13722 | 0.059175 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9411
Printed all single excitations greater than 0.195064
Printed all double excitations greater than 0.044160
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9102 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3632 %
Double Excitation Contribution : 4.6368 %
||T1||/||T2|| : 4.5351
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 | | -0.747358 |
| 3 1 | 2 2 | 33 | | 0.512788 |
| 3 1 | 3 2 | 34 | | 0.240932 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 42 2 1 | 50 42 | 5544 | -0.043325 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9388
Printed all single excitations greater than 0.195308
Printed all double excitations greater than 0.043066
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9659 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2600 %
Double Excitation Contribution : 4.7400 %
||T1||/||T2|| : 4.4830
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 | | -0.220975 |
| 1 3 | 2 1 | 80 | | 0.655048 |
| 1 3 | 3 1 | 81 | | -0.481752 |
| 1 3 | 4 1 | 82 | | 0.319675 |
| 1 3 | 7 1 | 85 | | 0.285981 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 12 48 1 2 | 90 104 | 13892 | 0.044434 |
| 1 1 3 1 | 16 48 1 2 | 94 104 | 13896 | 0.047286 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9477
Printed all single excitations greater than 0.195202
Printed all double excitations greater than 0.043543
*******************************************************************************
--------------------------
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 0.2477824194 6.7425026146
2 0.3251540200 8.8478909650
3 0.3258585602 8.8670624802
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.044704468645591
@@ 3 2 -106.967332868063266
@@ 3 3 -106.966628327821738
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7425 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3923 %
Double Excitation Contribution (+/-): 0.4065 % / 1.2013 %
||T1||/||T2|| : 7.8230
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 | | 0.815544 |
| 1 3 | 2 1 | 80 | | 0.388123 |
| 1 3 | 3 1 | 81 | | 0.270865 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | -0.026039 |
| 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | -0.029165 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9437
Printed all single excitations greater than 0.198386
Printed all double excitations greater than 0.025359
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8479 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4337 %
Double Excitation Contribution (+/-): 0.4302 % / 1.1361 %
||T1||/||T2|| : 7.9274
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 | | -0.754398 |
| 3 1 | 2 2 | 33 | | 0.536331 |
| 3 1 | 3 2 | 34 | | 0.259573 |
| 3 1 | 4 2 | 35 | | 0.203061 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 26 2 1 1 | 26 2 | (-) 160 | -0.005416 |
| 3 1 1 1 | 10 41 2 1 | 41 41 | (-) 5401 | 0.007078 |
| 3 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | -0.006312 |
| 3 1 1 1 | 16 41 2 1 | 47 41 | (+) 5407 | 0.005644 |
| 3 1 1 1 | 16 41 2 1 | 47 41 | (-) 5407 | -0.009792 |
| 3 1 1 1 | 17 41 2 1 | 48 41 | (+) 5408 | -0.005796 |
| 3 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | 0.006412 |
| 3 1 1 1 | 26 41 2 1 | 57 41 | (+) 5417 | 0.005318 |
| 3 1 1 1 | 26 41 2 1 | 57 41 | (-) 5417 | -0.007116 |
| 3 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | -0.007192 |
| 3 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | -0.008838 |
| 3 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | 0.012568 |
| 3 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.019630 |
| 3 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | 0.012052 |
| 3 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.021467 |
| 3 1 1 1 | 21 42 1 1 | 21 42 | (-) 5515 | 0.012940 |
| 3 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | -0.011985 |
| 3 1 1 1 | 25 42 1 1 | 25 42 | (-) 5519 | 0.005904 |
| 3 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | -0.009183 |
| 3 1 1 1 | 29 42 1 1 | 29 42 | (-) 5523 | -0.006180 |
| 3 1 1 1 | 30 42 1 1 | 30 42 | (-) 5524 | 0.007005 |
| 3 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | -0.007971 |
| 3 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | -0.005546 |
| 3 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | 0.012076 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | -0.014710 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.019544 |
| 3 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | -0.008573 |
| 3 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | 0.011969 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.017573 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.021623 |
| 3 1 1 1 | 21 42 2 1 | 52 42 | (+) 5546 | -0.010962 |
| 3 1 1 1 | 21 42 2 1 | 52 42 | (-) 5546 | 0.012957 |
| 3 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | 0.010093 |
| 3 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | -0.012040 |
| 3 1 1 1 | 25 42 2 1 | 56 42 | (+) 5550 | -0.005132 |
| 3 1 1 1 | 25 42 2 1 | 56 42 | (-) 5550 | 0.005923 |
| 3 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | 0.007283 |
| 3 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | -0.009263 |
| 3 1 1 1 | 29 42 2 1 | 60 42 | (+) 5554 | 0.005799 |
| 3 1 1 1 | 29 42 2 1 | 60 42 | (-) 5554 | -0.006178 |
| 3 1 1 1 | 30 42 2 1 | 61 42 | (+) 5555 | -0.005264 |
| 3 1 1 1 | 30 42 2 1 | 61 42 | (-) 5555 | 0.007016 |
| 3 1 1 1 | 2 43 1 1 | 2 43 | (-) 5630 | -0.005751 |
| 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.006803 |
| 3 1 1 1 | 4 43 1 1 | 4 43 | (-) 5632 | 0.007798 |
| 3 1 1 1 | 7 43 1 1 | 7 43 | (-) 5635 | 0.013387 |
| 3 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.005351 |
| 3 1 1 1 | 10 43 1 1 | 10 43 | (-) 5638 | -0.008395 |
| 3 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | -0.011362 |
| 3 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | 0.015108 |
| 3 1 1 1 | 24 43 1 1 | 24 43 | (-) 5652 | 0.007757 |
| 3 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | 0.006291 |
| 3 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | -0.009285 |
| 3 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | -0.013605 |
| 3 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | -0.009344 |
| 3 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.015248 |
| 3 1 1 1 | 30 43 2 1 | 61 43 | (-) 5689 | -0.008116 |
| 3 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | 0.008648 |
| 3 1 1 1 | 16 44 2 1 | 47 44 | (-) 5809 | 0.006442 |
| 3 1 1 1 | 23 44 2 1 | 54 44 | (-) 5816 | 0.006862 |
| 3 1 1 1 | 5 46 1 1 | 5 46 | (-) 6035 | -0.005603 |
| 3 1 1 1 | 5 46 2 1 | 36 46 | (-) 6066 | -0.005655 |
| 4 1 2 1 | 3 41 1 1 | 65 41 | (-) 5425 | -0.006764 |
| 4 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | 0.006784 |
| 4 1 2 1 | 8 43 1 1 | 70 43 | (-) 5698 | -0.005008 |
| 1 1 3 1 | 8 1 1 1 | 86 1 | (-) 86 | 0.005511 |
| 1 1 3 1 | 51 1 1 1 | 129 1 | (-) 129 | -0.005412 |
| 1 1 3 1 | 16 41 1 1 | 94 41 | (-) 5454 | 0.006683 |
| 1 1 3 1 | 18 41 1 1 | 96 41 | (-) 5456 | 0.008298 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | -0.010462 |
| 1 1 3 1 | 20 41 1 1 | 98 41 | (-) 5458 | -0.010532 |
| 1 1 3 1 | 21 41 1 1 | 99 41 | (-) 5459 | 0.005634 |
| 1 1 3 1 | 23 41 1 1 | 101 41 | (-) 5461 | -0.019462 |
| 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | 0.008127 |
| 1 1 3 1 | 26 41 1 1 | 104 41 | (-) 5464 | 0.010639 |
| 1 1 3 1 | 27 41 1 1 | 105 41 | (-) 5465 | 0.007573 |
| 1 1 3 1 | 28 41 1 1 | 106 41 | (-) 5466 | 0.015632 |
| 1 1 3 1 | 30 41 1 1 | 108 41 | (-) 5468 | -0.021162 |
| 1 1 3 1 | 40 41 1 1 | 118 41 | (-) 5478 | -0.010603 |
| 1 1 3 1 | 45 41 1 1 | 123 41 | (-) 5483 | 0.006128 |
| 1 1 3 1 | 9 42 1 1 | 87 42 | (-) 5581 | 0.006759 |
| 1 1 3 1 | 19 42 1 1 | 97 42 | (-) 5591 | 0.005023 |
| 1 1 3 1 | 20 42 1 1 | 98 42 | (-) 5592 | 0.005021 |
| 1 1 3 1 | 7 43 1 1 | 85 43 | (-) 5713 | -0.008587 |
| 1 1 3 1 | 8 43 1 1 | 86 43 | (+) 5714 | 0.008415 |
| 1 1 3 1 | 8 43 1 1 | 86 43 | (-) 5714 | -0.013338 |
| 1 1 3 1 | 9 43 1 1 | 87 43 | (+) 5715 | 0.005155 |
| 1 1 3 1 | 9 43 1 1 | 87 43 | (-) 5715 | -0.009331 |
| 1 1 3 1 | 12 43 1 1 | 90 43 | (+) 5718 | 0.012206 |
| 1 1 3 1 | 12 43 1 1 | 90 43 | (-) 5718 | -0.015413 |
| 1 1 3 1 | 14 43 1 1 | 92 43 | (+) 5720 | 0.006603 |
| 1 1 3 1 | 14 43 1 1 | 92 43 | (-) 5720 | -0.008036 |
| 1 1 3 1 | 15 43 1 1 | 93 43 | (+) 5721 | -0.007297 |
| 1 1 3 1 | 15 43 1 1 | 93 43 | (-) 5721 | 0.008746 |
| 1 1 3 1 | 20 43 1 1 | 98 43 | (+) 5726 | -0.005636 |
| 1 1 3 1 | 20 43 1 1 | 98 43 | (-) 5726 | 0.006904 |
| 1 1 3 1 | 23 43 1 1 | 101 43 | (-) 5729 | -0.005017 |
| 1 1 3 1 | 17 44 1 1 | 95 44 | (-) 5857 | -0.006490 |
| 1 1 3 1 | 21 44 1 1 | 99 44 | (-) 5861 | -0.007056 |
| 1 1 3 1 | 48 44 1 1 | 126 44 | (-) 5888 | -0.005965 |
| 1 1 3 1 | 52 44 1 1 | 130 44 | (-) 5892 | -0.007178 |
| 1 1 3 1 | 16 45 1 1 | 94 45 | (-) 5990 | 0.005736 |
| 4 2 1 1 | 2 16 1 2 | 2 47 | (+) 27642 | 0.017809 |
| 4 2 1 1 | 4 16 1 2 | 4 47 | (+) 27644 | 0.010932 |
| 4 2 1 1 | 5 16 1 2 | 5 47 | (+) 27645 | -0.010079 |
| 4 2 1 1 | 8 16 1 2 | 8 47 | (+) 27648 | 0.005089 |
| 4 2 1 1 | 10 16 1 2 | 10 47 | (+) 27650 | -0.007135 |
| 4 2 1 1 | 12 16 1 2 | 12 47 | (+) 27652 | -0.005737 |
| 4 2 1 1 | 13 16 1 2 | 13 47 | (+) 27653 | 0.005171 |
| 3 2 2 1 | 4 17 1 2 | 36 48 | (+) 27770 | 0.005400 |
| 3 2 2 1 | 5 17 1 2 | 37 48 | (+) 27771 | -0.008008 |
| 3 2 2 1 | 6 17 1 2 | 38 48 | (+) 27772 | -0.011552 |
| 3 2 2 1 | 7 17 1 2 | 39 48 | (+) 27773 | -0.008107 |
| 3 2 2 1 | 10 17 1 2 | 42 48 | (+) 27776 | -0.012612 |
| 3 2 2 1 | 12 17 1 2 | 44 48 | (+) 27778 | -0.006643 |
| 3 2 2 1 | 13 17 1 2 | 45 48 | (+) 27779 | 0.007295 |
| 3 2 2 1 | 18 17 1 2 | 50 48 | (+) 27784 | 0.005377 |
| 2 2 3 1 | 27 15 1 2 | 90 46 | (+) 27636 | -0.007698 |
| 2 2 3 1 | 28 15 1 2 | 91 46 | (+) 27637 | 0.010920 |
| 2 2 3 1 | 29 15 1 2 | 92 46 | (+) 27638 | 0.016899 |
| 2 2 3 1 | 30 15 1 2 | 93 46 | (+) 27639 | 0.010381 |
| 2 2 3 1 | 15 18 1 2 | 78 49 | (+) 27906 | -0.005261 |
| 2 2 3 1 | 19 18 1 2 | 82 49 | (+) 27910 | -0.005674 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.198427
Printed all double excitations greater than 0.005006
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.8671 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4341 %
Double Excitation Contribution (+/-): 0.3942 % / 1.1717 %
||T1||/||T2|| : 7.9285
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 | | -0.268193 |
| 1 3 | 2 1 | 80 | | 0.649987 |
| 1 3 | 3 1 | 81 | | -0.481805 |
| 1 3 | 4 1 | 82 | | 0.346748 |
| 1 3 | 7 1 | 85 | | 0.322694 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 47 1 2 | 19 103 | (-) 13687 | 0.006969 |
| 3 1 1 1 | 23 47 1 2 | 23 103 | (-) 13691 | 0.007481 |
| 3 1 1 1 | 18 47 2 2 | 49 103 | (-) 13717 | 0.005857 |
| 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | 0.009297 |
| 3 1 1 1 | 20 47 2 2 | 51 103 | (-) 13719 | 0.005912 |
| 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | 0.009919 |
| 3 1 1 1 | 25 47 2 2 | 56 103 | (-) 13724 | 0.005937 |
| 3 1 1 1 | 26 47 2 2 | 57 103 | (-) 13725 | -0.005920 |
| 3 1 1 1 | 6 48 1 2 | 6 104 | (-) 13808 | -0.005708 |
| 3 1 1 1 | 7 48 1 2 | 7 104 | (-) 13809 | 0.007982 |
| 3 1 1 1 | 8 48 1 2 | 8 104 | (-) 13810 | 0.006791 |
| 3 1 1 1 | 11 48 1 2 | 11 104 | (-) 13813 | 0.013676 |
| 3 1 1 1 | 13 48 1 2 | 13 104 | (-) 13815 | -0.005584 |
| 3 1 1 1 | 14 48 1 2 | 14 104 | (-) 13816 | -0.006038 |
| 3 1 1 1 | 15 48 1 2 | 15 104 | (-) 13817 | -0.007090 |
| 3 1 1 1 | 16 48 1 2 | 16 104 | (-) 13818 | -0.010129 |
| 3 1 1 1 | 18 48 1 2 | 18 104 | (-) 13820 | 0.013351 |
| 3 1 1 1 | 28 48 1 2 | 28 104 | (-) 13830 | 0.006511 |
| 3 1 1 1 | 30 48 1 2 | 30 104 | (-) 13832 | -0.005011 |
| 3 1 1 1 | 26 48 2 2 | 57 104 | (-) 13859 | 0.007473 |
| 3 1 1 1 | 27 48 2 2 | 58 104 | (-) 13860 | -0.010264 |
| 3 1 1 1 | 28 48 2 2 | 59 104 | (-) 13861 | -0.017176 |
| 3 1 1 1 | 29 48 2 2 | 60 104 | (-) 13862 | -0.009475 |
| 3 1 1 1 | 16 49 2 2 | 47 105 | (-) 13983 | -0.005457 |
| 3 1 1 1 | 17 49 2 2 | 48 105 | (-) 13984 | -0.005551 |
| 3 1 1 1 | 20 49 2 2 | 51 105 | (-) 13987 | -0.009999 |
| 3 1 1 1 | 23 49 2 2 | 54 105 | (-) 13990 | 0.005209 |
| 3 1 1 1 | 25 49 2 2 | 56 105 | (-) 13992 | 0.007890 |
| 3 1 1 1 | 27 49 2 2 | 58 105 | (-) 13994 | -0.010068 |
| 3 1 1 1 | 2 50 1 2 | 2 106 | (-) 14072 | 0.011387 |
| 3 1 1 1 | 3 50 1 2 | 3 106 | (-) 14073 | -0.010235 |
| 3 1 1 1 | 6 50 1 2 | 6 106 | (-) 14076 | 0.005296 |
| 3 1 1 1 | 8 50 1 2 | 8 106 | (-) 14078 | -0.006725 |
| 3 1 1 1 | 10 50 1 2 | 10 106 | (-) 14080 | -0.006287 |
| 3 1 1 1 | 4 51 1 2 | 4 107 | (-) 14208 | -0.005872 |
| 3 1 1 1 | 5 51 1 2 | 5 107 | (-) 14209 | -0.009007 |
| 3 1 1 1 | 6 51 1 2 | 6 107 | (-) 14210 | -0.005811 |
| 3 1 1 1 | 9 51 1 2 | 9 107 | (-) 14213 | -0.009908 |
| 3 1 1 1 | 11 51 1 2 | 11 107 | (-) 14215 | -0.005813 |
| 3 1 1 1 | 12 51 1 2 | 12 107 | (-) 14216 | 0.005681 |
| 3 1 1 1 | 4 51 2 2 | 35 107 | (-) 14239 | -0.007124 |
| 3 1 1 1 | 5 51 2 2 | 36 107 | (-) 14240 | -0.010089 |
| 3 1 1 1 | 6 51 2 2 | 37 107 | (-) 14241 | -0.007224 |
| 3 1 1 1 | 9 51 2 2 | 40 107 | (-) 14244 | -0.011944 |
| 3 1 1 1 | 11 51 2 2 | 42 107 | (-) 14246 | -0.007399 |
| 3 1 1 1 | 12 51 2 2 | 43 107 | (-) 14247 | 0.007266 |
| 3 1 1 1 | 17 51 2 2 | 48 107 | (-) 14252 | 0.005130 |
| 3 1 1 1 | 21 55 1 2 | 21 111 | (-) 14761 | -0.005698 |
| 3 1 1 1 | 22 55 1 2 | 22 111 | (-) 14762 | -0.008659 |
| 3 1 1 1 | 23 55 1 2 | 23 111 | (-) 14763 | -0.005437 |
| 3 1 1 1 | 26 55 1 2 | 26 111 | (-) 14766 | -0.010141 |
| 3 1 1 1 | 28 55 1 2 | 28 111 | (-) 14768 | -0.008013 |
| 3 1 1 1 | 29 55 1 2 | 29 111 | (-) 14769 | 0.006161 |
| 4 1 2 1 | 1 48 1 2 | 63 104 | (-) 13865 | -0.018039 |
| 4 1 2 1 | 3 48 1 2 | 65 104 | (-) 13867 | -0.012644 |
| 4 1 2 1 | 4 48 1 2 | 66 104 | (-) 13868 | 0.010313 |
| 4 1 2 1 | 7 48 1 2 | 69 104 | (-) 13871 | -0.005216 |
| 4 1 2 1 | 9 48 1 2 | 71 104 | (-) 13873 | 0.006746 |
| 4 1 2 1 | 11 48 1 2 | 73 104 | (-) 13875 | 0.006707 |
| 4 1 2 1 | 6 49 1 2 | 68 105 | (-) 14004 | -0.005022 |
| 4 1 2 1 | 6 54 1 2 | 68 110 | (+) 14674 | 0.006498 |
| 4 1 2 1 | 15 54 1 2 | 77 110 | (-) 14683 | 0.006812 |
| 1 1 3 1 | 44 35 1 2 | 122 91 | (-) 12182 | -0.006373 |
| 1 1 3 1 | 27 46 1 2 | 105 102 | (-) 13639 | -0.005408 |
| 1 1 3 1 | 34 46 1 2 | 112 102 | (-) 13646 | -0.005765 |
| 1 1 3 1 | 7 47 1 2 | 85 103 | (-) 13753 | -0.005718 |
| 1 1 3 1 | 8 47 1 2 | 86 103 | (-) 13754 | 0.005275 |
| 1 1 3 1 | 13 47 1 2 | 91 103 | (-) 13759 | 0.007831 |
| 1 1 3 1 | 14 47 1 2 | 92 103 | (-) 13760 | -0.006039 |
| 1 1 3 1 | 23 47 1 2 | 101 103 | (-) 13769 | 0.006386 |
| 1 1 3 1 | 24 47 1 2 | 102 103 | (-) 13770 | 0.005208 |
| 1 1 3 1 | 10 48 1 2 | 88 104 | (-) 13890 | 0.008852 |
| 1 1 3 1 | 11 48 1 2 | 89 104 | (-) 13891 | -0.012835 |
| 1 1 3 1 | 12 48 1 2 | 90 104 | (-) 13892 | -0.020368 |
| 1 1 3 1 | 13 48 1 2 | 91 104 | (-) 13893 | -0.012348 |
| 1 1 3 1 | 16 48 1 2 | 94 104 | (-) 13896 | -0.022632 |
| 1 1 3 1 | 18 48 1 2 | 96 104 | (-) 13898 | -0.015745 |
| 1 1 3 1 | 19 48 1 2 | 97 104 | (-) 13899 | 0.013486 |
| 1 1 3 1 | 22 48 1 2 | 100 104 | (-) 13902 | -0.006996 |
| 1 1 3 1 | 24 48 1 2 | 102 104 | (-) 13904 | 0.008828 |
| 1 1 3 1 | 26 48 1 2 | 104 104 | (-) 13906 | 0.008703 |
| 1 1 3 1 | 27 48 1 2 | 105 104 | (-) 13907 | -0.005992 |
| 1 1 3 1 | 53 48 1 2 | 131 104 | (-) 13933 | -0.005746 |
| 1 1 3 1 | 19 49 1 2 | 97 105 | (-) 14033 | -0.005644 |
| 1 1 3 1 | 20 49 1 2 | 98 105 | (-) 14034 | 0.007964 |
| 1 1 3 1 | 21 49 1 2 | 99 105 | (-) 14035 | 0.012621 |
| 1 1 3 1 | 22 49 1 2 | 100 105 | (-) 14036 | 0.007593 |
| 1 1 3 1 | 25 49 1 2 | 103 105 | (-) 14039 | 0.013345 |
| 1 1 3 1 | 27 49 1 2 | 105 105 | (-) 14041 | 0.008943 |
| 1 1 3 1 | 28 49 1 2 | 106 105 | (-) 14042 | -0.007717 |
| 1 1 3 1 | 33 49 1 2 | 111 105 | (-) 14047 | -0.005093 |
| 1 1 3 1 | 50 49 1 2 | 128 105 | (-) 14064 | -0.006869 |
| 1 1 3 1 | 51 49 1 2 | 129 105 | (-) 14065 | 0.009820 |
| 1 1 3 1 | 52 49 1 2 | 130 105 | (-) 14066 | 0.015785 |
| 1 1 3 1 | 53 49 1 2 | 131 105 | (-) 14067 | 0.009633 |
| 1 1 3 1 | 56 49 1 2 | 134 105 | (-) 14070 | 0.017201 |
| 1 1 3 1 | 13 50 1 2 | 91 106 | (-) 14161 | 0.006801 |
| 1 1 3 1 | 18 50 1 2 | 96 106 | (-) 14166 | -0.005622 |
| 1 1 3 1 | 20 50 1 2 | 98 106 | (-) 14168 | 0.007171 |
| 1 1 3 1 | 6 54 1 2 | 84 110 | (-) 14690 | 0.006313 |
| 1 1 3 1 | 47 54 1 2 | 125 110 | (-) 14731 | -0.008139 |
| 1 1 3 1 | 51 54 1 2 | 129 110 | (-) 14735 | -0.008436 |
| 1 1 3 1 | 53 54 1 2 | 131 110 | (-) 14737 | -0.006963 |
| 1 1 3 1 | 30 55 1 2 | 108 111 | (+) 14848 | 0.005673 |
| 1 1 3 1 | 31 55 1 2 | 109 111 | (+) 14849 | -0.005178 |
| 3 2 1 2 | 26 10 1 1 | 26 122 | (+) 16240 | -0.008311 |
| 3 2 1 2 | 27 10 1 1 | 27 122 | (+) 16241 | 0.006554 |
| 1 2 3 2 | 16 3 1 1 | 94 115 | (+) 15370 | 0.011347 |
| 1 2 3 2 | 17 3 1 1 | 95 115 | (+) 15371 | -0.008484 |
| 1 2 3 2 | 18 3 1 1 | 96 115 | (+) 15372 | 0.005469 |
| 1 2 3 2 | 40 5 1 1 | 118 117 | (+) 15662 | 0.005825 |
| 1 2 3 2 | 2 7 1 1 | 80 119 | (+) 15892 | -0.005022 |
| 1 2 3 2 | 42 8 1 1 | 120 120 | (+) 16066 | -0.005808 |
| 1 2 3 2 | 28 12 1 1 | 106 124 | (+) 16588 | 0.011105 |
| 1 2 3 2 | 29 12 1 1 | 107 124 | (+) 16589 | -0.008471 |
| 1 2 3 2 | 30 12 1 1 | 108 124 | (+) 16590 | 0.005944 |
| 1 2 3 2 | 33 12 1 1 | 111 124 | (+) 16593 | 0.005083 |
| 1 2 3 2 | 26 25 1 1 | 104 137 | (+) 18328 | 0.005313 |
| 1 2 3 2 | 10 26 1 1 | 88 138 | (-) 18446 | -0.006373 |
| 4 1 1 2 | 15 32 2 1 | 31 94 | (+) 32089 | 0.006773 |
| 4 1 1 2 | 16 32 2 1 | 32 94 | (+) 32090 | -0.013752 |
| 4 1 1 2 | 3 38 1 1 | 3 100 | (+) 32625 | 0.006682 |
| 4 1 1 2 | 4 38 1 1 | 4 100 | (+) 32626 | -0.014559 |
| 4 1 1 2 | 5 38 1 1 | 5 100 | (+) 32627 | 0.011285 |
| 4 1 1 2 | 6 38 1 1 | 6 100 | (+) 32628 | -0.007640 |
| 4 1 1 2 | 9 38 1 1 | 9 100 | (+) 32631 | -0.006063 |
| 4 1 1 2 | 14 42 2 1 | 30 104 | (+) 33028 | 0.008180 |
| 4 1 1 2 | 15 42 2 1 | 31 104 | (+) 33029 | -0.006342 |
| 4 1 1 2 | 12 52 2 1 | 28 114 | (+) 33966 | 0.005509 |
| 3 1 2 2 | 14 29 1 1 | 46 91 | (+) 31822 | 0.006141 |
| 3 1 2 2 | 1 32 1 1 | 33 94 | (+) 32091 | 0.011024 |
| 3 1 2 2 | 2 32 1 1 | 34 94 | (+) 32092 | -0.006421 |
| 3 1 2 2 | 5 32 1 1 | 37 94 | (+) 32095 | -0.005193 |
| 3 1 2 2 | 10 49 1 1 | 42 111 | (+) 33698 | 0.005379 |
| 2 1 3 2 | 23 30 1 1 | 86 92 | (+) 31956 | -0.008753 |
| 2 1 3 2 | 24 30 1 1 | 87 92 | (+) 31957 | 0.006901 |
| 2 1 3 2 | 25 30 1 1 | 88 92 | (+) 31958 | -0.005028 |
| 2 1 3 2 | 9 33 1 1 | 72 95 | (+) 32224 | -0.007858 |
| 2 1 3 2 | 10 33 1 1 | 73 95 | (+) 32225 | 0.006458 |
| 2 1 3 2 | 21 40 1 1 | 84 102 | (+) 32894 | -0.010532 |
| 2 1 3 2 | 22 40 1 1 | 85 102 | (+) 32895 | 0.007495 |
| 2 1 3 2 | 26 40 1 1 | 89 102 | (+) 32899 | -0.005491 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.198428
Printed all double excitations greater than 0.005005
*******************************************************************************
--------------------------
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 0.3104584148 8.4480032054
2 0.3117433608 8.4829683645
3 0.3840536281 10.4506308324
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.982028473276657
@@ 4 2 -106.980743527281689
@@ 4 3 -106.908433259904427
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4480 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0714 %
Double Excitation Contribution : 4.9286 %
||T1||/||T2|| : 4.3920
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 | | 0.541206 |
| 2 3 | 2 1 | 65 | | -0.363419 |
| 3 2 | 1 1 | 33 | | 0.541205 |
| 3 2 | 2 1 | 34 | | -0.363418 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 13 1 1 1 | 91 1 | 91 | 0.010724 |
| 1 2 3 1 | 49 1 1 1 | 127 1 | 127 | -0.010664 |
| 3 1 1 2 | 1 9 1 1 | 1 71 | 9381 | -0.010664 |
| 3 1 1 2 | 1 45 1 1 | 1 107 | 14205 | -0.010724 |
| 4 1 1 1 | 13 4 2 2 | 29 60 | 23531 | 0.009908 |
| 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | -0.009152 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | -0.022429 |
| 4 1 1 1 | 12 5 1 2 | 12 61 | 23608 | -0.011259 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.012460 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.016874 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.024010 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.016298 |
| 4 1 1 1 | 14 9 1 2 | 14 65 | 23986 | -0.009171 |
| 4 1 1 1 | 15 9 1 2 | 15 65 | 23987 | -0.012368 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | -0.012448 |
| 4 1 1 1 | 5 11 1 2 | 5 67 | 24165 | -0.008931 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | -0.012866 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | 0.010379 |
| 3 1 2 1 | 13 4 1 2 | 45 60 | 23547 | -0.010612 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.016921 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.023367 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.035779 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.022442 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | 0.038864 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.024593 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.023036 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | 0.011918 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.015479 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.013560 |
| 3 1 2 1 | 26 5 1 2 | 58 61 | 23654 | 0.010189 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.026175 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | -0.015006 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.015660 |
| 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | 0.010791 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.011312 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.014891 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.019898 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.014017 |
| 3 1 2 1 | 14 9 1 2 | 46 65 | 24018 | -0.010844 |
| 3 1 2 1 | 18 9 1 2 | 50 65 | 24022 | -0.010443 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | 0.009562 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.011791 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | -0.012568 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | -0.022036 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | 23594 | 0.012098 |
| 2 1 3 1 | 30 4 1 2 | 93 60 | 23595 | 0.009314 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.017519 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.014667 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.019726 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.029408 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.018295 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | 0.030901 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.019046 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.017681 |
| 2 1 3 1 | 21 5 1 2 | 84 61 | 23680 | 0.008966 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | -0.012069 |
| 2 1 3 1 | 25 5 1 2 | 88 61 | 23684 | -0.010286 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | 23762 | 0.009159 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | 0.014209 |
| 2 1 3 1 | 15 6 1 2 | 78 62 | 23768 | -0.009455 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.012208 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | 0.015153 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.021114 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | -0.011110 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.012261 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | 0.009562 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.011791 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | -0.012568 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | -0.022036 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.016921 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.023367 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.035779 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.022442 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | 0.038864 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.024593 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.023036 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | 0.011918 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | -0.015480 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.013560 |
| 4 2 1 2 | 15 7 2 1 | 31 119 | 29079 | 0.010189 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | 29156 | 0.009159 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | 0.014209 |
| 4 2 1 2 | 4 8 2 1 | 20 120 | 29162 | -0.009455 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | -0.012208 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | 0.015153 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.016874 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.024010 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.016298 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.026175 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | -0.015006 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | 0.015660 |
| 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | 0.010791 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | 28988 | 0.012098 |
| 3 2 2 2 | 3 6 1 1 | 35 118 | 28989 | 0.009314 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | 0.017519 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | -0.022429 |
| 3 2 2 2 | 16 6 1 1 | 48 118 | 29002 | -0.011259 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.011312 |
| 3 2 2 2 | 19 10 1 1 | 51 122 | 29381 | -0.010844 |
| 3 2 2 2 | 23 10 1 1 | 55 122 | 29385 | -0.010443 |
| 2 2 3 2 | 2 5 1 1 | 65 117 | 28925 | 0.009908 |
| 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | -0.009152 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | -0.012866 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | 0.010379 |
| 2 2 3 2 | 18 5 1 1 | 81 117 | 28941 | -0.010612 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.014667 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.019726 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.029408 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.018295 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | 0.030901 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.019046 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.017681 |
| 2 2 3 2 | 26 6 1 1 | 89 118 | 29043 | 0.008966 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | -0.012069 |
| 2 2 3 2 | 30 6 1 1 | 93 118 | 29047 | -0.010286 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.014891 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.019898 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.014017 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.021114 |
| 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | -0.011110 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | 0.012261 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | 0.012460 |
| 2 2 3 2 | 18 10 1 1 | 81 122 | 29411 | -0.009171 |
| 2 2 3 2 | 19 10 1 1 | 82 122 | 29412 | -0.012368 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | -0.012448 |
| 2 2 3 2 | 9 12 1 1 | 72 124 | 29590 | -0.008931 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9415
Printed all single excitations greater than 0.195009
Printed all double excitations greater than 0.008880
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4830 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3002 %
Double Excitation Contribution : 4.6998 %
||T1||/||T2|| : 4.5030
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 | | -0.543679 |
| 2 3 | 2 1 | 65 | | 0.362196 |
| 3 2 | 1 1 | 33 | | 0.543678 |
| 3 2 | 2 1 | 34 | | -0.362196 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 13 1 1 1 | 91 1 | 91 | 0.010791 |
| 1 2 3 1 | 49 1 1 1 | 127 1 | 127 | -0.010791 |
| 3 1 1 2 | 1 9 1 1 | 1 71 | 9381 | 0.010791 |
| 3 1 1 2 | 1 45 1 1 | 1 107 | 14205 | 0.010791 |
| 4 1 1 1 | 13 4 2 2 | 29 60 | 23531 | 0.009928 |
| 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | -0.009160 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | -0.022538 |
| 4 1 1 1 | 12 5 1 2 | 12 61 | 23608 | -0.011316 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.008733 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.014405 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.022630 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.015422 |
| 4 1 1 1 | 15 9 1 2 | 15 65 | 23987 | -0.010191 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | -0.011586 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | -0.012911 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | 0.010412 |
| 3 1 2 1 | 13 4 1 2 | 45 60 | 23547 | -0.010658 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.014516 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.021804 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.035068 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.021930 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | 0.038703 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.024639 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.022995 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | 0.011908 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.015460 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.013577 |
| 3 1 2 1 | 26 5 1 2 | 58 61 | 23654 | 0.010183 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.025615 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | -0.014852 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.015413 |
| 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | 0.010633 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.010975 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.014405 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.019523 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.013682 |
| 3 1 2 1 | 14 9 1 2 | 46 65 | 24018 | -0.010191 |
| 3 1 2 1 | 18 9 1 2 | 50 65 | 24022 | -0.010177 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | 0.009601 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.011865 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | -0.012624 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | -0.022146 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | 23594 | 0.012153 |
| 2 1 3 1 | 30 4 1 2 | 93 60 | 23595 | 0.009370 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.017605 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.014516 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.019562 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.029321 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.018240 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | 0.030980 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.019175 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.017758 |
| 2 1 3 1 | 21 5 1 2 | 84 61 | 23680 | 0.009017 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | -0.012146 |
| 2 1 3 1 | 25 5 1 2 | 88 61 | 23684 | -0.010357 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | 23762 | 0.009137 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | 0.014177 |
| 2 1 3 1 | 15 6 1 2 | 78 62 | 23768 | -0.009440 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.012186 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | 0.015121 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.020949 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | -0.011144 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.012195 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | -0.009601 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.011865 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | 0.012624 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | 0.022146 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | 0.014516 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | -0.021804 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.035068 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | -0.021930 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.038703 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | -0.024639 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.022995 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | -0.011908 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.015460 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | 0.013577 |
| 4 2 1 2 | 15 7 2 1 | 31 119 | 29079 | -0.010183 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | 29156 | -0.009137 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | -0.014177 |
| 4 2 1 2 | 4 8 2 1 | 20 120 | 29162 | 0.009440 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.012186 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | -0.015121 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | 0.014405 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | 0.022630 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.015422 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.025615 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | 0.014852 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.015413 |
| 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | -0.010633 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | 28988 | -0.012153 |
| 3 2 2 2 | 3 6 1 1 | 35 118 | 28989 | -0.009370 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.017605 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.022538 |
| 3 2 2 2 | 16 6 1 1 | 48 118 | 29002 | 0.011316 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.010975 |
| 3 2 2 2 | 19 10 1 1 | 51 122 | 29381 | 0.010191 |
| 3 2 2 2 | 23 10 1 1 | 55 122 | 29385 | 0.010177 |
| 2 2 3 2 | 2 5 1 1 | 65 117 | 28925 | -0.009928 |
| 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | 0.009160 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | 0.012911 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | -0.010412 |
| 2 2 3 2 | 18 5 1 1 | 81 117 | 28941 | 0.010658 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | 0.014516 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | -0.019562 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.029321 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | -0.018240 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.030980 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | -0.019175 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.017758 |
| 2 2 3 2 | 26 6 1 1 | 89 118 | 29043 | -0.009017 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | 0.012146 |
| 2 2 3 2 | 30 6 1 1 | 93 118 | 29047 | 0.010357 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | 0.014405 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | 0.019523 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.013682 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.020949 |
| 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | 0.011144 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.012195 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.008733 |
| 2 2 3 2 | 19 10 1 1 | 82 122 | 29412 | 0.010191 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | 0.011586 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9425
Printed all single excitations greater than 0.195244
Printed all double excitations greater than 0.008672
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.4506 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2299 %
Double Excitation Contribution : 4.7701 %
||T1||/||T2|| : 4.4681
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 | | 0.405970 |
| 2 3 | 2 1 | 65 | | 0.519612 |
| 3 2 | 1 1 | 33 | | 0.406020 |
| 3 2 | 2 1 | 34 | | 0.519678 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 13 2 1 1 | 91 2 | 225 | 0.010293 |
| 1 2 3 1 | 49 2 1 1 | 127 2 | 261 | -0.010255 |
| 3 1 1 2 | 2 9 1 1 | 2 71 | 9382 | -0.010254 |
| 3 1 1 2 | 2 45 1 1 | 2 107 | 14206 | -0.010291 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | -0.016874 |
| 4 1 1 1 | 15 6 1 2 | 15 62 | 23705 | 0.009462 |
| 4 1 1 1 | 16 6 1 2 | 16 62 | 23706 | -0.008807 |
| 4 1 1 1 | 5 6 2 2 | 21 62 | 23711 | -0.012269 |
| 4 1 1 1 | 6 6 2 2 | 22 62 | 23712 | 0.010098 |
| 4 1 1 1 | 15 6 2 2 | 31 62 | 23721 | -0.010249 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | -0.013529 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | 0.023499 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.033712 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.022306 |
| 4 1 1 1 | 1 11 1 2 | 1 67 | 24161 | 0.011888 |
| 4 1 1 1 | 2 11 1 2 | 2 67 | 24162 | 0.009591 |
| 4 1 1 1 | 5 11 1 2 | 5 67 | 24165 | 0.013716 |
| 4 1 1 1 | 15 11 2 2 | 31 67 | 24191 | 0.009664 |
| 4 1 1 1 | 16 11 2 2 | 32 67 | 24192 | 0.009629 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | -0.009930 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.012591 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.015115 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.026793 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.015116 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | 0.028994 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.019978 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.017134 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | 0.008868 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.011289 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.010936 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.037279 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | 0.023125 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | -0.022287 |
| 3 1 2 1 | 7 7 1 2 | 39 63 | 23823 | 0.011547 |
| 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | -0.015023 |
| 3 1 2 1 | 11 7 1 2 | 43 63 | 23827 | -0.012877 |
| 3 1 2 1 | 12 7 1 2 | 44 63 | 23828 | 0.009882 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | -0.010651 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | 0.020304 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.027390 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.018577 |
| 3 1 2 1 | 1 11 1 2 | 33 67 | 24193 | 0.008779 |
| 3 1 2 1 | 4 11 1 2 | 36 67 | 24196 | 0.011241 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.010121 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | -0.017159 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.012828 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.010781 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.011577 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.021780 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.011341 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | 0.022628 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.015970 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.012898 |
| 2 1 3 1 | 7 6 1 2 | 70 62 | 23760 | 0.009166 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | -0.010929 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | 23762 | -0.012335 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | -0.021047 |
| 2 1 3 1 | 15 6 1 2 | 78 62 | 23768 | 0.012177 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | 0.017180 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | -0.021774 |
| 2 1 3 1 | 29 6 1 2 | 92 62 | 23782 | -0.011075 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.029623 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | 0.017665 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | -0.017225 |
| 2 1 3 1 | 7 7 1 2 | 70 63 | 23854 | 0.008748 |
| 2 1 3 1 | 9 7 1 2 | 72 63 | 23856 | -0.011782 |
| 2 1 3 1 | 11 7 1 2 | 74 63 | 23858 | -0.009736 |
| 2 1 3 1 | 31 10 1 2 | 94 66 | 24160 | 0.010222 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.010120 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | -0.017157 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.012589 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.015113 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.026790 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.015114 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | 0.028990 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.019976 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.017132 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | 0.008867 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | -0.011288 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.010935 |
| 4 2 1 2 | 12 8 1 1 | 12 120 | 29154 | 0.009165 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | -0.010928 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | 29156 | -0.012334 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | -0.021044 |
| 4 2 1 2 | 4 8 2 1 | 20 120 | 29162 | 0.012175 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.017177 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | -0.021771 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | 0.023497 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | 0.033707 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.022303 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.037275 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | 0.023122 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.022284 |
| 4 2 1 2 | 12 9 1 1 | 12 121 | 29248 | 0.011545 |
| 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | -0.015021 |
| 4 2 1 2 | 16 9 1 1 | 16 121 | 29252 | -0.012876 |
| 4 2 1 2 | 1 9 2 1 | 17 121 | 29253 | 0.009881 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | 0.012827 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | -0.016872 |
| 3 2 2 2 | 19 7 1 1 | 51 119 | 29099 | 0.009461 |
| 3 2 2 2 | 20 7 1 1 | 52 119 | 29100 | -0.008806 |
| 3 2 2 2 | 25 7 1 1 | 57 119 | 29105 | -0.012267 |
| 3 2 2 2 | 26 7 1 1 | 58 119 | 29106 | 0.010097 |
| 3 2 2 2 | 2 8 1 1 | 34 120 | 29176 | -0.011074 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.010650 |
| 3 2 2 2 | 4 12 1 1 | 36 124 | 29554 | 0.009663 |
| 3 2 2 2 | 5 12 1 1 | 37 124 | 29555 | 0.009628 |
| 3 2 2 2 | 6 12 1 1 | 38 124 | 29556 | 0.008778 |
| 3 2 2 2 | 9 12 1 1 | 41 124 | 29559 | 0.011239 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | -0.009928 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.010780 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.011576 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.021777 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.011340 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | 0.022625 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.015968 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.012896 |
| 2 2 3 2 | 4 7 1 1 | 67 119 | 29115 | -0.010248 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | 0.020302 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | 0.027386 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.018574 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.029619 |
| 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | 0.017662 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.017222 |
| 2 2 3 2 | 12 8 1 1 | 75 120 | 29217 | 0.008747 |
| 2 2 3 2 | 14 8 1 1 | 77 120 | 29219 | -0.011781 |
| 2 2 3 2 | 16 8 1 1 | 79 120 | 29221 | -0.009734 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.013527 |
| 2 2 3 2 | 4 12 1 1 | 67 124 | 29585 | 0.010222 |
| 2 2 3 2 | 5 12 1 1 | 68 124 | 29586 | 0.011887 |
| 2 2 3 2 | 6 12 1 1 | 69 124 | 29587 | 0.009590 |
| 2 2 3 2 | 9 12 1 1 | 72 124 | 29590 | 0.013715 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9520
Printed all single excitations greater than 0.195172
Printed all double excitations greater than 0.008736
*******************************************************************************
--------------------------
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 0.3073252945 8.3627466649
2 0.3113307959 8.4717419035
3 0.3831882876 10.4270837176
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.985161593583769
@@ 4 2 -106.981156092147046
@@ 4 3 -106.909298600478479
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3627 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4946 %
Double Excitation Contribution (+/-): 0.3480 % / 1.1574 %
||T1||/||T2|| : 8.0887
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 | | 0.537742 |
| 2 3 | 2 1 | 65 | | -0.374916 |
| 3 2 | 1 1 | 33 | | 0.537740 |
| 3 2 | 2 1 | 34 | | -0.374915 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 13 1 1 1 | 91 1 | (-) 91 | -0.005268 |
| 1 2 3 1 | 49 1 1 1 | 127 1 | (-) 127 | 0.005327 |
| 3 1 1 2 | 1 9 1 1 | 1 71 | (-) 9381 | -0.005327 |
| 3 1 1 2 | 1 45 1 1 | 1 107 | (-) 14205 | -0.005268 |
| 4 1 1 1 | 13 4 2 2 | 29 60 | (-) 23531 | -0.004917 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.009376 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.011184 |
| 4 1 1 1 | 12 5 1 2 | 12 61 | (-) 23608 | 0.005614 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.007266 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.011594 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.007836 |
| 4 1 1 1 | 15 9 1 2 | 15 65 | (-) 23987 | 0.005525 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | 0.006502 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | 0.006394 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | -0.005158 |
| 3 1 2 1 | 13 4 1 2 | 45 60 | (-) 23547 | 0.005278 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.007098 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.010676 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.017249 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.010800 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.019148 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.012210 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.011401 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | -0.005913 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | 0.007690 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | 0.006734 |
| 3 1 2 1 | 26 5 1 2 | 58 61 | (-) 23654 | -0.005080 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.013255 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | 0.007758 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.008000 |
| 3 1 2 1 | 9 7 1 2 | 41 63 | (-) 23825 | -0.005564 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.005943 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | -0.005631 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.009303 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.006573 |
| 3 1 2 1 | 18 9 1 2 | 50 65 | (-) 24022 | 0.005250 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.005005 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.005871 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | -0.005426 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | 0.006285 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.009264 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.010991 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | (+) 23594 | 0.005241 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | (-) 23594 | -0.006051 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.007279 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.008741 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.005676 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.008668 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.010344 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.013979 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.006183 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.008671 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.012294 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.015155 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.007772 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.009444 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.007034 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.008722 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | (+) 23682 | -0.004908 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | (-) 23682 | 0.005980 |
| 2 1 3 1 | 25 5 1 2 | 88 61 | (-) 23684 | 0.005102 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | 0.006050 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.007411 |
| 2 1 3 1 | 15 6 1 2 | 78 62 | (-) 23768 | 0.004931 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | -0.005278 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.006355 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | 0.006575 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | -0.007884 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.008270 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.010587 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | 0.005735 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | 0.004952 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.006221 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | -0.005005 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | 0.005871 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | -0.005426 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | 0.006285 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | -0.009264 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | 0.010991 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.007098 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.010676 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.017249 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.010801 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.019148 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.012210 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.011401 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | -0.005913 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | 0.007690 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | 0.006734 |
| 4 2 1 2 | 15 7 2 1 | 31 119 | (-) 29079 | -0.005080 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | 0.006050 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | -0.007411 |
| 4 2 1 2 | 4 8 2 1 | 20 120 | (-) 29162 | 0.004931 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | -0.005278 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.006355 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | 0.006575 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | -0.007884 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.007266 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.011594 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.007836 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.013255 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | 0.007758 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | -0.008000 |
| 4 2 1 2 | 14 9 1 1 | 14 121 | (-) 29250 | -0.005564 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | (+) 28988 | 0.005241 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | (-) 28988 | -0.006051 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | 0.007279 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | -0.008741 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.009376 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.011184 |
| 3 2 2 2 | 16 6 1 1 | 48 118 | (-) 29002 | 0.005614 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.010344 |
| 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.005631 |
| 3 2 2 2 | 23 10 1 1 | 55 122 | (-) 29385 | 0.005250 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.006183 |
| 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | -0.007772 |
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | 0.007034 |
| 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | -0.004952 |
| 2 2 3 2 | 2 5 1 1 | 65 117 | (-) 28925 | -0.004917 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | 0.006394 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | -0.005158 |
| 2 2 3 2 | 18 5 1 1 | 81 117 | (-) 28941 | 0.005278 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.005676 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.008668 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.013979 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.008671 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.015155 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.009444 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.008722 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | (-) 29045 | 0.005980 |
| 2 2 3 2 | 30 6 1 1 | 93 118 | (-) 29047 | 0.005102 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.005943 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.009303 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.006573 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.010587 |
| 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | 0.005735 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | -0.006221 |
| 2 2 3 2 | 19 10 1 1 | 82 122 | (-) 29412 | 0.005525 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | 0.006502 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.012294 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.008270 |
| 2 3 3 3 | 6 1 1 1 | 69 144 | (+) 31467 | 0.004908 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9325
Printed all single excitations greater than 0.198489
Printed all double excitations greater than 0.004908
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4717 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4205 %
Double Excitation Contribution (+/-): 0.3605 % / 1.2190 %
||T1||/||T2|| : 7.8937
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 | | -0.551339 |
| 2 3 | 2 1 | 65 | | 0.368438 |
| 3 2 | 1 1 | 33 | | 0.551342 |
| 3 2 | 2 1 | 34 | | -0.368437 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 13 1 1 1 | 91 1 | (-) 91 | -0.005426 |
| 1 2 3 1 | 49 1 1 1 | 127 1 | (-) 127 | 0.005427 |
| 3 1 1 2 | 1 9 1 1 | 1 71 | (-) 9381 | 0.005426 |
| 3 1 1 2 | 1 45 1 1 | 1 107 | (-) 14205 | 0.005426 |
| 4 1 1 1 | 13 4 2 2 | 29 60 | (-) 23531 | -0.005050 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.009581 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.011433 |
| 4 1 1 1 | 12 5 1 2 | 12 61 | (-) 23608 | 0.005738 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | -0.006184 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.008364 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.012046 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.008129 |
| 4 1 1 1 | 15 9 1 2 | 15 65 | (-) 23987 | 0.006074 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | 0.006299 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | 0.006552 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | -0.005287 |
| 3 1 2 1 | 13 4 1 2 | 45 60 | (-) 23547 | 0.005404 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.008531 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.011796 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.018140 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.011376 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.019781 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.012552 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.011743 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | -0.006083 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | 0.007907 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | 0.006923 |
| 3 1 2 1 | 26 5 1 2 | 58 61 | (-) 23654 | -0.005217 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.013238 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | 0.007647 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.007937 |
| 3 1 2 1 | 9 7 1 2 | 41 63 | (-) 23825 | -0.005505 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.006058 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | -0.005791 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.009276 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.006620 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.005111 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.006013 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | -0.005549 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | 0.006420 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.009476 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.011242 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | (+) 23594 | 0.005346 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | (-) 23594 | -0.006172 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.007433 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.008933 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.005918 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.009013 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.010933 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.014441 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.006536 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.008942 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.012917 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.015533 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.008064 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.009652 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.007338 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.008914 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | (+) 23682 | -0.005149 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | (-) 23682 | 0.006091 |
| 2 1 3 1 | 25 5 1 2 | 88 61 | (-) 23684 | 0.005211 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | 0.005909 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.007239 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | -0.005153 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.006214 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | 0.006421 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | -0.007702 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.008495 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.010417 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | 0.005557 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | 0.005042 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.006099 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | 0.005111 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.006013 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | 0.005549 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | -0.006420 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | 0.009476 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | -0.011242 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | -0.008531 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | 0.011796 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.018140 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | 0.011376 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.019780 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | 0.012551 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.011743 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | 0.006083 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | -0.007907 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | -0.006922 |
| 4 2 1 2 | 15 7 2 1 | 31 119 | (-) 29079 | 0.005217 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | -0.005909 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | 0.007239 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | 0.005153 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.006214 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | -0.006421 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | 0.007702 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | -0.008364 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | -0.012046 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.008129 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.013238 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | -0.007647 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.007937 |
| 4 2 1 2 | 14 9 1 1 | 14 121 | (-) 29250 | 0.005505 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | (+) 28988 | -0.005346 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | (-) 28988 | 0.006172 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.007433 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.008933 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.009581 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.011432 |
| 3 2 2 2 | 16 6 1 1 | 48 118 | (-) 29002 | -0.005738 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.010933 |
| 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | -0.005791 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | 0.006536 |
| 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | 0.008064 |
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.007338 |
| 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | 0.005042 |
| 2 2 3 2 | 2 5 1 1 | 65 117 | (-) 28925 | 0.005050 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | -0.006552 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | 0.005287 |
| 2 2 3 2 | 18 5 1 1 | 81 117 | (-) 28941 | -0.005404 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | -0.005918 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | 0.009013 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.014441 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | 0.008942 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.015533 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | 0.009651 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.008914 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | (-) 29045 | -0.006091 |
| 2 2 3 2 | 30 6 1 1 | 93 118 | (-) 29047 | -0.005211 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | -0.006058 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | -0.009276 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.006620 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.010417 |
| 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | -0.005557 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.006099 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.006184 |
| 2 2 3 2 | 19 10 1 1 | 82 122 | (-) 29412 | -0.006074 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | -0.006299 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.012917 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.008495 |
| 2 3 3 3 | 6 1 1 1 | 69 144 | (+) 31467 | -0.005148 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9435
Printed all single excitations greater than 0.198414
Printed all double excitations greater than 0.005027
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.4271 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3944 %
Double Excitation Contribution (+/-): 0.4037 % / 1.2019 %
||T1||/||T2|| : 7.8282
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 | | 0.428542 |
| 2 3 | 2 1 | 65 | | 0.513066 |
| 3 2 | 1 1 | 33 | | 0.428721 |
| 3 2 | 2 1 | 34 | | 0.513317 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 49 2 1 1 | 127 2 | (-) 261 | 0.005085 |
| 3 1 1 2 | 2 9 1 1 | 2 71 | (-) 9382 | -0.005082 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.007474 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.008891 |
| 4 1 1 1 | 5 6 2 2 | 21 62 | (-) 23711 | 0.006067 |
| 4 1 1 1 | 15 6 2 2 | 31 62 | (-) 23721 | 0.005069 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | 0.008100 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | -0.009726 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.016525 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.010212 |
| 4 1 1 1 | 1 11 1 2 | 1 67 | (-) 24161 | -0.005923 |
| 4 1 1 1 | 5 11 1 2 | 5 67 | (-) 24165 | -0.006792 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | 0.005233 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.005664 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.009282 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.014212 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.008547 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.015426 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.010491 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.009095 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | 0.005976 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | 0.005762 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.018225 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | -0.011458 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | 0.010920 |
| 3 1 2 1 | 7 7 1 2 | 39 63 | (-) 23823 | -0.005678 |
| 3 1 2 1 | 9 7 1 2 | 41 63 | (-) 23825 | 0.007401 |
| 3 1 2 1 | 11 7 1 2 | 43 63 | (-) 23827 | 0.006350 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | 0.007083 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | -0.007705 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.010871 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.013399 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.008228 |
| 3 1 2 1 | 4 11 1 2 | 36 67 | (-) 24196 | -0.005507 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.005304 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.007778 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.009025 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.005641 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.006767 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.011384 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.007723 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.010398 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.011578 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.007319 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.006676 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.010413 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.012096 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.007111 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.008366 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.005643 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.006876 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | 0.005417 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | (+) 23762 | -0.005161 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | (-) 23762 | 0.006127 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | -0.008691 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | 0.010437 |
| 2 1 3 1 | 15 6 1 2 | 78 62 | (+) 23768 | 0.005182 |
| 2 1 3 1 | 15 6 1 2 | 78 62 | (-) 23768 | -0.006040 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | 0.007038 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | -0.008514 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | -0.008990 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | 0.010787 |
| 2 1 3 1 | 29 6 1 2 | 92 62 | (-) 23782 | 0.005486 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.011624 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.014419 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | (+) 23850 | 0.007181 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | -0.008775 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | -0.006716 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | 0.008413 |
| 2 1 3 1 | 9 7 1 2 | 72 63 | (-) 23856 | 0.005788 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | 0.005302 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | -0.007775 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | 0.009022 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.005662 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.009278 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.014207 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.008544 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.015420 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.010487 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.009092 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | 0.005974 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | 0.005760 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | 0.005414 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | (+) 29156 | -0.005158 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | (-) 29156 | 0.006124 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | -0.008686 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | 0.010432 |
| 4 2 1 2 | 4 8 2 1 | 20 120 | (+) 29162 | 0.005179 |
| 4 2 1 2 | 4 8 2 1 | 20 120 | (-) 29162 | -0.006037 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | 0.007034 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.008509 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | -0.008985 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | 0.010782 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | -0.009720 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | -0.016517 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.010207 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.018216 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | -0.011452 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.010914 |
| 4 2 1 2 | 12 9 1 1 | 12 121 | (-) 29248 | -0.005676 |
| 4 2 1 2 | 14 9 1 1 | 14 121 | (-) 29250 | 0.007398 |
| 4 2 1 2 | 16 9 1 1 | 16 121 | (-) 29252 | 0.006347 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | 0.005638 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | -0.006764 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.007470 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.008887 |
| 3 2 2 2 | 25 7 1 1 | 57 119 | (-) 29105 | 0.006064 |
| 3 2 2 2 | 2 8 1 1 | 34 120 | (-) 29176 | 0.005483 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.011378 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | 0.007080 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.010394 |
| 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | -0.010865 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.007316 |
| 3 2 2 2 | 9 12 1 1 | 41 124 | (-) 29559 | -0.005504 |
| 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | -0.007108 |
| 3 2 2 2 | 28 21 1 1 | 60 133 | (+) 30424 | -0.007177 |
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | 0.005641 |
| 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | 0.006712 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | 0.005231 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.007720 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.011574 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.006674 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.012091 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.008362 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.006873 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | -0.007701 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | -0.013392 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.008224 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.014412 |
| 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | -0.008771 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.008409 |
| 2 2 3 2 | 14 8 1 1 | 77 120 | (-) 29219 | 0.005786 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.008097 |
| 2 2 3 2 | 5 12 1 1 | 68 124 | (-) 29586 | -0.005921 |
| 2 2 3 2 | 9 12 1 1 | 72 124 | (-) 29590 | -0.006789 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.010408 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.011618 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9514
Printed all single excitations greater than 0.198388
Printed all double excitations greater than 0.005069
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 : -107.2924868880407558
Iter. 1: Coupled cluster CC3 energy : -107.3034294466231273
Iter. 2: Coupled cluster CC3 energy : -107.3027900979145244
Iter. 3: Coupled cluster CC3 energy : -107.3028960305450568
Iter. 4: Coupled cluster CC3 energy : -107.3029744758698882
Iter. 5: Coupled cluster CC3 energy : -107.3029827597180343
Iter. 6: Coupled cluster CC3 energy : -107.3029747182566211
Iter. 7: Coupled cluster CC3 energy : -107.3029752293721941
Iter. 8: Coupled cluster CC3 energy : -107.3029760701312227
Iter. 9: Coupled cluster CC3 energy : -107.3029758326766938
Iter. 10: Coupled cluster CC3 energy : -107.3029759040795170
Iter. 11: Coupled cluster CC3 energy : -107.3029759219963921
Iter. 12: Coupled cluster CC3 energy : -107.3029758973078032
Iter. 13: Coupled cluster CC3 energy : -107.3029758976027779
CC3 energy converged to within 0.10D-07 is -107.302975897603
Final 2-norm of the CC vector function: 1.36888128D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9908046130
Total RSTAR energy: -107.2924868880
Total CC3 energy: -107.3029758976
+--------------------------------------------+
! 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= 0.325915
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2613315533 7.1111933025
2 0.3091069299 8.4112274313
3 0.3212934538 8.7428396157
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.041644344322904
@@ 1 2 -106.993868967709176
@@ 1 3 -106.981682443794327
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1112 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7527 %
Double Excitation Contribution : 9.2473 %
||T1||/||T2|| : 3.1327
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 | | 0.795588 |
| 1 1 | 2 2 | 58 | | 0.355702 |
| 1 1 | 3 2 | 59 | | 0.281098 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 3 1 1 2 | 115 57 | 6612 | 0.076001 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | 7078 | 0.067906 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | 10642 | 0.076001 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | 11232 | 0.067906 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9270
Printed all single excitations greater than 0.190528
Printed all double excitations greater than 0.060819
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4112 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6941 %
Double Excitation Contribution : 8.3059 %
||T1||/||T2|| : 3.3226
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 | | -0.531019 |
| 2 2 | 2 1 | 114 | | 0.358244 |
| 3 3 | 1 1 | 144 | | 0.531019 |
| 3 3 | 2 1 | 145 | | -0.358244 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.061079 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | 0.061079 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9100
Printed all single excitations greater than 0.191514
Printed all double excitations greater than 0.057640
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7428 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2828 %
Double Excitation Contribution : 9.7172 %
||T1||/||T2|| : 3.0481
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 | | 0.576062 |
| 2 2 | 2 1 | 114 | | -0.315513 |
| 3 3 | 1 1 | 144 | | 0.576062 |
| 3 3 | 2 1 | 145 | | -0.315513 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | 0.063996 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | 0.063996 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9333
Printed all single excitations greater than 0.190034
Printed all double excitations greater than 0.062345
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= 0.321293
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.261346 7.111579
2 0.309112 8.411362
3 0.321309 8.743252
Converged root to diff. -0.000015 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -106.981667299943211
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1116 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7724 %
Double Excitation Contribution : 9.2276 %
||T1||/||T2|| : 3.1364
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 | | 0.795680 |
| 1 1 | 2 2 | 58 | | 0.355725 |
| 1 1 | 3 2 | 59 | | 0.281130 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 3 1 1 2 | 115 57 | 6612 | 0.075866 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | 7078 | 0.067846 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | 10642 | 0.075866 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | 11232 | 0.067846 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9270
Printed all single excitations greater than 0.190549
Printed all double excitations greater than 0.060754
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4114 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7069 %
Double Excitation Contribution : 8.2931 %
||T1||/||T2|| : 3.3254
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 | | -0.531104 |
| 2 2 | 2 1 | 114 | | 0.358199 |
| 3 3 | 1 1 | 144 | | 0.531104 |
| 3 3 | 2 1 | 145 | | -0.358199 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.061017 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | 0.061017 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9101
Printed all single excitations greater than 0.191527
Printed all double excitations greater than 0.057595
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7433 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3032 %
Double Excitation Contribution : 9.6968 %
||T1||/||T2|| : 3.0517
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 | | 0.576145 |
| 2 2 | 2 1 | 114 | | -0.315515 |
| 3 3 | 1 1 | 144 | | 0.576145 |
| 3 3 | 2 1 | 145 | | -0.315515 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | 0.063915 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | 0.063915 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9334
Printed all single excitations greater than 0.190056
Printed all double excitations greater than 0.062279
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= 0.309112
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.261383 7.112600
2 0.309123 8.411677
Converged root to diff. -0.000012 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -106.993852452571431
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1126 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8234 %
Double Excitation Contribution : 9.1766 %
||T1||/||T2|| : 3.1460
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 | | 0.795916 |
| 1 1 | 2 2 | 58 | | 0.355817 |
| 1 1 | 3 2 | 59 | | 0.281197 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 3 1 1 2 | 115 57 | 6612 | 0.075517 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | 7078 | 0.067689 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | 10642 | 0.075517 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | 11232 | 0.067689 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9272
Printed all single excitations greater than 0.190603
Printed all double excitations greater than 0.060586
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4117 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7391 %
Double Excitation Contribution : 8.2609 %
||T1||/||T2|| : 3.3325
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 | | -0.531247 |
| 2 2 | 2 1 | 114 | | 0.358209 |
| 3 3 | 1 1 | 144 | | 0.531247 |
| 3 3 | 2 1 | 145 | | -0.358209 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.060846 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | 0.060846 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9102
Printed all single excitations greater than 0.191561
Printed all double excitations greater than 0.057484
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.261383
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.261539 7.116841
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.261539
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.261539 7.116848
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 -107.041436555380358
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1168 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0120 %
Double Excitation Contribution : 8.9880 %
||T1||/||T2|| : 3.1821
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 | | 0.796634 |
| 1 1 | 2 2 | 58 | | 0.356396 |
| 1 1 | 3 2 | 59 | | 0.281276 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 3 1 1 2 | 115 57 | 6612 | 0.074206 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | 7078 | 0.067079 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | 10642 | 0.074206 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | 11232 | 0.067079 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9278
Printed all single excitations greater than 0.190800
Printed all double excitations greater than 0.059960
--------------------------
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= 0.307326
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2595910767 7.0638325249
2 0.3022219182 8.2238767328
3 0.3068325334 8.3493379541
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.043384820928310
@@ 1 2 -107.000753979402987
@@ 1 3 -106.996143364215214
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0638 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3855 %
Double Excitation Contribution (+/-): 1.2870 % / 2.3275 %
||T1||/||T2|| : 5.1640
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 | | 0.809118 |
| 1 1 | 2 2 | 58 | | 0.370463 |
| 1 1 | 3 2 | 59 | | 0.288011 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | 0.038362 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | 0.038362 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9369
Printed all single excitations greater than 0.196352
Printed all double excitations greater than 0.038023
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2239 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3506 %
Double Excitation Contribution (+/-): 1.1231 % / 1.5264 %
||T1||/||T2|| : 6.0617
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 | | 0.518413 |
| 2 2 | 2 1 | 114 | | -0.376289 |
| 2 2 | 3 1 | 115 | | -0.208833 |
| 3 3 | 1 1 | 144 | | 0.518413 |
| 3 3 | 2 1 | 145 | | -0.376289 |
| 3 3 | 3 1 | 146 | | -0.208833 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 13 1 1 | 113 13 | (-) 6341 | 0.007025 |
| 2 1 2 1 | 1 4 1 2 | 113 60 | (+) 6388 | 0.006833 |
| 2 1 2 1 | 1 4 1 2 | 113 60 | (-) 6388 | -0.007146 |
| 2 1 2 1 | 1 6 1 2 | 113 62 | (+) 6390 | 0.007728 |
| 2 1 2 1 | 1 6 1 2 | 113 62 | (-) 6390 | -0.008192 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | (+) 6391 | -0.008786 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | (-) 6391 | 0.009169 |
| 2 1 2 1 | 1 8 1 2 | 113 64 | (+) 6392 | -0.009030 |
| 2 1 2 1 | 1 8 1 2 | 113 64 | (-) 6392 | 0.009398 |
| 2 1 2 1 | 2 8 1 2 | 114 64 | (+) 6505 | 0.006748 |
| 2 1 2 1 | 2 8 1 2 | 114 64 | (-) 6505 | -0.007044 |
| 2 1 2 1 | 1 11 1 2 | 113 67 | (+) 6395 | -0.014286 |
| 2 1 2 1 | 1 11 1 2 | 113 67 | (-) 6395 | 0.015576 |
| 2 1 2 1 | 2 11 1 2 | 114 67 | (+) 6508 | 0.009561 |
| 2 1 2 1 | 2 11 1 2 | 114 67 | (-) 6508 | -0.010475 |
| 2 1 2 1 | 1 14 1 2 | 113 70 | (+) 6398 | 0.007258 |
| 2 1 2 1 | 1 14 1 2 | 113 70 | (-) 6398 | -0.007753 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | 0.009497 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | -0.010758 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | (+) 6513 | -0.007116 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | 0.007918 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | -0.011150 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | 0.012697 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | (+) 6515 | 0.008172 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | (-) 6515 | -0.009170 |
| 3 1 3 1 | 1 13 1 1 | 144 13 | (-) 10309 | 0.007025 |
| 3 1 3 1 | 1 4 1 2 | 144 60 | (+) 10356 | 0.006833 |
| 3 1 3 1 | 1 4 1 2 | 144 60 | (-) 10356 | -0.007146 |
| 3 1 3 1 | 1 6 1 2 | 144 62 | (+) 10358 | 0.007728 |
| 3 1 3 1 | 1 6 1 2 | 144 62 | (-) 10358 | -0.008192 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | (+) 10359 | -0.008786 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | (-) 10359 | 0.009169 |
| 3 1 3 1 | 1 8 1 2 | 144 64 | (+) 10360 | -0.009030 |
| 3 1 3 1 | 1 8 1 2 | 144 64 | (-) 10360 | 0.009398 |
| 3 1 3 1 | 2 8 1 2 | 145 64 | (+) 10504 | 0.006748 |
| 3 1 3 1 | 2 8 1 2 | 145 64 | (-) 10504 | -0.007044 |
| 3 1 3 1 | 1 11 1 2 | 144 67 | (+) 10363 | -0.014286 |
| 3 1 3 1 | 1 11 1 2 | 144 67 | (-) 10363 | 0.015576 |
| 3 1 3 1 | 2 11 1 2 | 145 67 | (+) 10507 | 0.009561 |
| 3 1 3 1 | 2 11 1 2 | 145 67 | (-) 10507 | -0.010475 |
| 3 1 3 1 | 1 14 1 2 | 144 70 | (+) 10366 | 0.007258 |
| 3 1 3 1 | 1 14 1 2 | 144 70 | (-) 10366 | -0.007753 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | 0.009497 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | -0.010758 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | (+) 10512 | -0.007116 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | 0.007918 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | -0.011150 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | 0.012697 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | (+) 10514 | 0.008172 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | (-) 10514 | -0.009170 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.008877 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | 0.021715 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.013110 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.023464 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.013768 |
| 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | -0.012747 |
| 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | -0.007942 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | -0.012003 |
| 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | -0.007415 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | -0.016007 |
| 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.008844 |
| 2 2 2 2 | 10 2 1 1 | 122 114 | (-) 7495 | 0.009114 |
| 2 2 2 2 | 7 3 1 1 | 119 115 | (-) 7136 | -0.006770 |
| 3 2 3 2 | 1 1 1 1 | 144 113 | (+) 10409 | -0.022771 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | 0.023091 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | (-) 10553 | 0.008058 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | 0.024837 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | 0.019334 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | 0.015509 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | 0.011459 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | 0.018786 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | 0.019646 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | (+) 11589 | 0.009494 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | 0.011016 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | (+) 11741 | -0.008810 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | (-) 11741 | -0.010044 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | 0.023091 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | (-) 10410 | -0.008058 |
| 3 2 3 2 | 2 2 1 1 | 145 114 | (+) 10554 | -0.021648 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | -0.019058 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | -0.010569 |
| 3 2 3 2 | 4 2 1 1 | 147 114 | (+) 10845 | -0.013520 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | -0.013708 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | -0.013304 |
| 3 2 3 2 | 9 2 1 1 | 152 114 | (-) 11590 | -0.006824 |
| 3 2 3 2 | 10 2 1 1 | 153 114 | (+) 11742 | 0.006571 |
| 3 2 3 2 | 10 2 1 1 | 153 114 | (-) 11742 | 0.007175 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | 0.024837 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | -0.019334 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | -0.019058 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | 0.010569 |
| 3 2 3 2 | 3 3 1 1 | 146 115 | (+) 10700 | -0.013634 |
| 3 2 3 2 | 4 3 1 1 | 147 115 | (+) 10846 | -0.008407 |
| 3 2 3 2 | 7 3 1 1 | 150 115 | (+) 11290 | -0.007347 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | 0.015509 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | -0.011459 |
| 3 2 3 2 | 2 4 1 1 | 145 116 | (+) 10556 | -0.013520 |
| 3 2 3 2 | 3 4 1 1 | 146 116 | (+) 10701 | -0.008407 |
| 3 2 3 2 | 4 4 1 1 | 147 116 | (+) 10847 | -0.007704 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | 0.018786 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | -0.019646 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | -0.013708 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | 0.013304 |
| 3 2 3 2 | 3 7 1 1 | 146 119 | (+) 10704 | -0.007347 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | (+) 10417 | 0.009494 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | -0.011016 |
| 3 2 3 2 | 2 9 1 1 | 145 121 | (-) 10561 | 0.006824 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | (+) 10418 | -0.008810 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | (-) 10418 | 0.010044 |
| 3 2 3 2 | 2 10 1 1 | 145 122 | (+) 10562 | 0.006571 |
| 3 2 3 2 | 2 10 1 1 | 145 122 | (-) 10562 | -0.007175 |
| 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | 0.008877 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | 0.021715 |
| 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | 0.013110 |
| 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | 0.023464 |
| 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | 0.013768 |
| 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | -0.012747 |
| 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | -0.007942 |
| 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | -0.012003 |
| 3 3 3 3 | 4 2 1 1 | 147 145 | (-) 10876 | -0.007415 |
| 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | -0.016007 |
| 3 3 3 3 | 9 2 1 1 | 152 145 | (-) 11621 | -0.008844 |
| 3 3 3 3 | 10 2 1 1 | 153 145 | (-) 11773 | 0.009114 |
| 3 3 3 3 | 7 3 1 1 | 150 146 | (-) 11321 | -0.006770 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9628
Printed all single excitations greater than 0.197333
Printed all double excitations greater than 0.006511
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3493 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1861 %
Double Excitation Contribution (+/-): 0.6961 % / 2.1178 %
||T1||/||T2|| : 5.8769
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 | | 0.536180 |
| 2 2 | 2 1 | 114 | | -0.372161 |
| 3 3 | 1 1 | 144 | | -0.536180 |
| 3 3 | 2 1 | 145 | | 0.372161 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 13 1 1 | 113 13 | (-) 6341 | 0.007413 |
| 2 1 2 1 | 1 4 1 2 | 113 60 | (+) 6388 | 0.006968 |
| 2 1 2 1 | 1 4 1 2 | 113 60 | (-) 6388 | -0.007448 |
| 2 1 2 1 | 1 6 1 2 | 113 62 | (+) 6390 | 0.007951 |
| 2 1 2 1 | 1 6 1 2 | 113 62 | (-) 6390 | -0.008528 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | (+) 6391 | -0.008911 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | (-) 6391 | 0.009876 |
| 2 1 2 1 | 1 8 1 2 | 113 64 | (+) 6392 | -0.009117 |
| 2 1 2 1 | 1 8 1 2 | 113 64 | (-) 6392 | 0.009889 |
| 2 1 2 1 | 2 8 1 2 | 114 64 | (-) 6505 | -0.007213 |
| 2 1 2 1 | 1 11 1 2 | 113 67 | (+) 6395 | -0.014587 |
| 2 1 2 1 | 1 11 1 2 | 113 67 | (-) 6395 | 0.016327 |
| 2 1 2 1 | 2 11 1 2 | 114 67 | (+) 6508 | 0.009198 |
| 2 1 2 1 | 2 11 1 2 | 114 67 | (-) 6508 | -0.010610 |
| 2 1 2 1 | 1 14 1 2 | 113 70 | (+) 6398 | 0.007339 |
| 2 1 2 1 | 1 14 1 2 | 113 70 | (-) 6398 | -0.008122 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | 0.009705 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | -0.011237 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | (+) 6513 | -0.006876 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | 0.007984 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | -0.011388 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | 0.013243 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | (+) 6515 | 0.007886 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | (-) 6515 | -0.009216 |
| 3 1 3 1 | 1 13 1 1 | 144 13 | (-) 10309 | -0.007413 |
| 3 1 3 1 | 1 4 1 2 | 144 60 | (+) 10356 | -0.006968 |
| 3 1 3 1 | 1 4 1 2 | 144 60 | (-) 10356 | 0.007448 |
| 3 1 3 1 | 1 6 1 2 | 144 62 | (+) 10358 | -0.007951 |
| 3 1 3 1 | 1 6 1 2 | 144 62 | (-) 10358 | 0.008528 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | (+) 10359 | 0.008911 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | (-) 10359 | -0.009876 |
| 3 1 3 1 | 1 8 1 2 | 144 64 | (+) 10360 | 0.009117 |
| 3 1 3 1 | 1 8 1 2 | 144 64 | (-) 10360 | -0.009889 |
| 3 1 3 1 | 2 8 1 2 | 145 64 | (-) 10504 | 0.007213 |
| 3 1 3 1 | 1 11 1 2 | 144 67 | (+) 10363 | 0.014587 |
| 3 1 3 1 | 1 11 1 2 | 144 67 | (-) 10363 | -0.016327 |
| 3 1 3 1 | 2 11 1 2 | 145 67 | (+) 10507 | -0.009198 |
| 3 1 3 1 | 2 11 1 2 | 145 67 | (-) 10507 | 0.010610 |
| 3 1 3 1 | 1 14 1 2 | 144 70 | (+) 10366 | -0.007339 |
| 3 1 3 1 | 1 14 1 2 | 144 70 | (-) 10366 | 0.008122 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | -0.009705 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | 0.011237 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | (+) 10512 | 0.006876 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | -0.007984 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | 0.011388 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | -0.013243 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | (+) 10514 | -0.007886 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | (-) 10514 | 0.009216 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.009599 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | 0.023106 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.013881 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.024611 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.014357 |
| 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | -0.013296 |
| 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | -0.008262 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | -0.012462 |
| 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | -0.007609 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | -0.016236 |
| 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.008857 |
| 2 2 2 2 | 10 2 1 1 | 122 114 | (-) 7495 | 0.009160 |
| 3 2 3 2 | 1 1 1 1 | 144 113 | (-) 10409 | -0.024950 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | 0.008186 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | (-) 10553 | 0.025201 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | 0.019090 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | 0.027557 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | 0.011147 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | 0.017354 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | 0.018393 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | 0.021943 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | (+) 11589 | 0.009836 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | 0.011513 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | (+) 11741 | -0.008907 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | (-) 11741 | -0.010790 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | -0.008186 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | (-) 10410 | 0.025201 |
| 3 2 3 2 | 2 2 1 1 | 145 114 | (-) 10554 | -0.023098 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | -0.010117 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | -0.020404 |
| 3 2 3 2 | 4 2 1 1 | 147 114 | (-) 10845 | -0.014480 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | -0.012111 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | -0.015332 |
| 3 2 3 2 | 9 2 1 1 | 152 114 | (-) 11590 | -0.006798 |
| 3 2 3 2 | 10 2 1 1 | 153 114 | (-) 11742 | 0.007665 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | -0.019090 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | 0.027557 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | 0.010117 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | -0.020404 |
| 3 2 3 2 | 3 3 1 1 | 146 115 | (-) 10700 | -0.013909 |
| 3 2 3 2 | 4 3 1 1 | 147 115 | (-) 10846 | -0.008799 |
| 3 2 3 2 | 7 3 1 1 | 150 115 | (-) 11290 | -0.007625 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | -0.011147 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | 0.017354 |
| 3 2 3 2 | 2 4 1 1 | 145 116 | (-) 10556 | -0.014480 |
| 3 2 3 2 | 3 4 1 1 | 146 116 | (-) 10701 | -0.008799 |
| 3 2 3 2 | 4 4 1 1 | 147 116 | (-) 10847 | -0.008002 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | -0.018393 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | 0.021943 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | 0.012111 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | -0.015332 |
| 3 2 3 2 | 3 7 1 1 | 146 119 | (-) 10704 | -0.007625 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | (+) 10417 | -0.009836 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | 0.011513 |
| 3 2 3 2 | 2 9 1 1 | 145 121 | (-) 10561 | -0.006798 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | (+) 10418 | 0.008907 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | (-) 10418 | -0.010790 |
| 3 2 3 2 | 2 10 1 1 | 145 122 | (-) 10562 | 0.007665 |
| 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | -0.009599 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | -0.023106 |
| 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | -0.013881 |
| 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | -0.024611 |
| 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | -0.014357 |
| 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | 0.013296 |
| 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | 0.008262 |
| 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | 0.012462 |
| 3 3 3 3 | 4 2 1 1 | 147 145 | (-) 10876 | 0.007609 |
| 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | 0.016236 |
| 3 3 3 3 | 9 2 1 1 | 152 145 | (-) 11621 | 0.008857 |
| 3 3 3 3 | 10 2 1 1 | 153 145 | (-) 11773 | -0.009160 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9342
Printed all single excitations greater than 0.197166
Printed all double excitations greater than 0.006710
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= 0.306833
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.259585 7.063663
2 0.302217 8.223749
3 0.306828 8.349208
Converged root to diff. 0.000005 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -106.996148121595240
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0637 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3855 %
Double Excitation Contribution (+/-): 1.2870 % / 2.3275 %
||T1||/||T2|| : 5.1640
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 | | 0.809118 |
| 1 1 | 2 2 | 58 | | 0.370464 |
| 1 1 | 3 2 | 59 | | 0.288011 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | 0.038362 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | 0.038362 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9369
Printed all single excitations greater than 0.196352
Printed all double excitations greater than 0.038023
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2237 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3506 %
Double Excitation Contribution (+/-): 1.1231 % / 1.5264 %
||T1||/||T2|| : 6.0617
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 | | 0.518414 |
| 2 2 | 2 1 | 114 | | -0.376289 |
| 2 2 | 3 1 | 115 | | -0.208833 |
| 3 3 | 1 1 | 144 | | 0.518414 |
| 3 3 | 2 1 | 145 | | -0.376289 |
| 3 3 | 3 1 | 146 | | -0.208833 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 13 1 1 | 113 13 | (-) 6341 | 0.007025 |
| 2 1 2 1 | 1 4 1 2 | 113 60 | (+) 6388 | 0.006833 |
| 2 1 2 1 | 1 4 1 2 | 113 60 | (-) 6388 | -0.007146 |
| 2 1 2 1 | 1 6 1 2 | 113 62 | (+) 6390 | 0.007728 |
| 2 1 2 1 | 1 6 1 2 | 113 62 | (-) 6390 | -0.008192 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | (+) 6391 | -0.008786 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | (-) 6391 | 0.009169 |
| 2 1 2 1 | 1 8 1 2 | 113 64 | (+) 6392 | -0.009030 |
| 2 1 2 1 | 1 8 1 2 | 113 64 | (-) 6392 | 0.009398 |
| 2 1 2 1 | 2 8 1 2 | 114 64 | (+) 6505 | 0.006748 |
| 2 1 2 1 | 2 8 1 2 | 114 64 | (-) 6505 | -0.007044 |
| 2 1 2 1 | 1 11 1 2 | 113 67 | (+) 6395 | -0.014286 |
| 2 1 2 1 | 1 11 1 2 | 113 67 | (-) 6395 | 0.015576 |
| 2 1 2 1 | 2 11 1 2 | 114 67 | (+) 6508 | 0.009561 |
| 2 1 2 1 | 2 11 1 2 | 114 67 | (-) 6508 | -0.010475 |
| 2 1 2 1 | 1 14 1 2 | 113 70 | (+) 6398 | 0.007258 |
| 2 1 2 1 | 1 14 1 2 | 113 70 | (-) 6398 | -0.007753 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | 0.009497 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | -0.010758 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | (+) 6513 | -0.007116 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | 0.007918 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | -0.011150 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | 0.012697 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | (+) 6515 | 0.008172 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | (-) 6515 | -0.009170 |
| 3 1 3 1 | 1 13 1 1 | 144 13 | (-) 10309 | 0.007025 |
| 3 1 3 1 | 1 4 1 2 | 144 60 | (+) 10356 | 0.006833 |
| 3 1 3 1 | 1 4 1 2 | 144 60 | (-) 10356 | -0.007146 |
| 3 1 3 1 | 1 6 1 2 | 144 62 | (+) 10358 | 0.007728 |
| 3 1 3 1 | 1 6 1 2 | 144 62 | (-) 10358 | -0.008192 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | (+) 10359 | -0.008786 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | (-) 10359 | 0.009169 |
| 3 1 3 1 | 1 8 1 2 | 144 64 | (+) 10360 | -0.009030 |
| 3 1 3 1 | 1 8 1 2 | 144 64 | (-) 10360 | 0.009398 |
| 3 1 3 1 | 2 8 1 2 | 145 64 | (+) 10504 | 0.006748 |
| 3 1 3 1 | 2 8 1 2 | 145 64 | (-) 10504 | -0.007044 |
| 3 1 3 1 | 1 11 1 2 | 144 67 | (+) 10363 | -0.014286 |
| 3 1 3 1 | 1 11 1 2 | 144 67 | (-) 10363 | 0.015576 |
| 3 1 3 1 | 2 11 1 2 | 145 67 | (+) 10507 | 0.009561 |
| 3 1 3 1 | 2 11 1 2 | 145 67 | (-) 10507 | -0.010475 |
| 3 1 3 1 | 1 14 1 2 | 144 70 | (+) 10366 | 0.007258 |
| 3 1 3 1 | 1 14 1 2 | 144 70 | (-) 10366 | -0.007753 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | 0.009497 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | -0.010758 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | (+) 10512 | -0.007116 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | 0.007918 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | -0.011150 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | 0.012697 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | (+) 10514 | 0.008172 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | (-) 10514 | -0.009170 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.008877 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | 0.021715 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.013110 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.023464 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.013768 |
| 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | -0.012747 |
| 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | -0.007942 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | -0.012003 |
| 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | -0.007415 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | -0.016007 |
| 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.008844 |
| 2 2 2 2 | 10 2 1 1 | 122 114 | (-) 7495 | 0.009114 |
| 2 2 2 2 | 7 3 1 1 | 119 115 | (-) 7136 | -0.006770 |
| 3 2 3 2 | 1 1 1 1 | 144 113 | (+) 10409 | -0.022771 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | 0.023091 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | (-) 10553 | 0.008058 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | 0.024837 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | 0.019334 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | 0.015509 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | 0.011459 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | 0.018786 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | 0.019646 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | (+) 11589 | 0.009494 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | 0.011016 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | (+) 11741 | -0.008810 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | (-) 11741 | -0.010044 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | 0.023091 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | (-) 10410 | -0.008058 |
| 3 2 3 2 | 2 2 1 1 | 145 114 | (+) 10554 | -0.021648 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | -0.019058 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | -0.010569 |
| 3 2 3 2 | 4 2 1 1 | 147 114 | (+) 10845 | -0.013520 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | -0.013708 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | -0.013304 |
| 3 2 3 2 | 9 2 1 1 | 152 114 | (-) 11590 | -0.006824 |
| 3 2 3 2 | 10 2 1 1 | 153 114 | (+) 11742 | 0.006571 |
| 3 2 3 2 | 10 2 1 1 | 153 114 | (-) 11742 | 0.007175 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | 0.024837 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | -0.019334 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | -0.019058 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | 0.010569 |
| 3 2 3 2 | 3 3 1 1 | 146 115 | (+) 10700 | -0.013634 |
| 3 2 3 2 | 4 3 1 1 | 147 115 | (+) 10846 | -0.008407 |
| 3 2 3 2 | 7 3 1 1 | 150 115 | (+) 11290 | -0.007347 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | 0.015509 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | -0.011459 |
| 3 2 3 2 | 2 4 1 1 | 145 116 | (+) 10556 | -0.013520 |
| 3 2 3 2 | 3 4 1 1 | 146 116 | (+) 10701 | -0.008407 |
| 3 2 3 2 | 4 4 1 1 | 147 116 | (+) 10847 | -0.007704 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | 0.018786 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | -0.019646 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | -0.013708 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | 0.013304 |
| 3 2 3 2 | 3 7 1 1 | 146 119 | (+) 10704 | -0.007347 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | (+) 10417 | 0.009494 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | -0.011016 |
| 3 2 3 2 | 2 9 1 1 | 145 121 | (-) 10561 | 0.006824 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | (+) 10418 | -0.008810 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | (-) 10418 | 0.010044 |
| 3 2 3 2 | 2 10 1 1 | 145 122 | (+) 10562 | 0.006571 |
| 3 2 3 2 | 2 10 1 1 | 145 122 | (-) 10562 | -0.007175 |
| 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | 0.008877 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | 0.021715 |
| 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | 0.013110 |
| 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | 0.023464 |
| 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | 0.013768 |
| 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | -0.012747 |
| 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | -0.007942 |
| 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | -0.012003 |
| 3 3 3 3 | 4 2 1 1 | 147 145 | (-) 10876 | -0.007415 |
| 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | -0.016007 |
| 3 3 3 3 | 9 2 1 1 | 152 145 | (-) 11621 | -0.008844 |
| 3 3 3 3 | 10 2 1 1 | 153 145 | (-) 11773 | 0.009114 |
| 3 3 3 3 | 7 3 1 1 | 150 146 | (-) 11321 | -0.006770 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9628
Printed all single excitations greater than 0.197333
Printed all double excitations greater than 0.006511
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3492 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1861 %
Double Excitation Contribution (+/-): 0.6961 % / 2.1178 %
||T1||/||T2|| : 5.8769
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 | | 0.536180 |
| 2 2 | 2 1 | 114 | | -0.372161 |
| 3 3 | 1 1 | 144 | | -0.536180 |
| 3 3 | 2 1 | 145 | | 0.372161 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 13 1 1 | 113 13 | (-) 6341 | 0.007413 |
| 2 1 2 1 | 1 4 1 2 | 113 60 | (+) 6388 | 0.006968 |
| 2 1 2 1 | 1 4 1 2 | 113 60 | (-) 6388 | -0.007448 |
| 2 1 2 1 | 1 6 1 2 | 113 62 | (+) 6390 | 0.007951 |
| 2 1 2 1 | 1 6 1 2 | 113 62 | (-) 6390 | -0.008528 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | (+) 6391 | -0.008911 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | (-) 6391 | 0.009876 |
| 2 1 2 1 | 1 8 1 2 | 113 64 | (+) 6392 | -0.009117 |
| 2 1 2 1 | 1 8 1 2 | 113 64 | (-) 6392 | 0.009889 |
| 2 1 2 1 | 2 8 1 2 | 114 64 | (-) 6505 | -0.007213 |
| 2 1 2 1 | 1 11 1 2 | 113 67 | (+) 6395 | -0.014587 |
| 2 1 2 1 | 1 11 1 2 | 113 67 | (-) 6395 | 0.016327 |
| 2 1 2 1 | 2 11 1 2 | 114 67 | (+) 6508 | 0.009198 |
| 2 1 2 1 | 2 11 1 2 | 114 67 | (-) 6508 | -0.010610 |
| 2 1 2 1 | 1 14 1 2 | 113 70 | (+) 6398 | 0.007339 |
| 2 1 2 1 | 1 14 1 2 | 113 70 | (-) 6398 | -0.008122 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | 0.009705 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | -0.011237 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | (+) 6513 | -0.006876 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | 0.007984 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | -0.011388 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | 0.013243 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | (+) 6515 | 0.007886 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | (-) 6515 | -0.009216 |
| 3 1 3 1 | 1 13 1 1 | 144 13 | (-) 10309 | -0.007413 |
| 3 1 3 1 | 1 4 1 2 | 144 60 | (+) 10356 | -0.006968 |
| 3 1 3 1 | 1 4 1 2 | 144 60 | (-) 10356 | 0.007448 |
| 3 1 3 1 | 1 6 1 2 | 144 62 | (+) 10358 | -0.007951 |
| 3 1 3 1 | 1 6 1 2 | 144 62 | (-) 10358 | 0.008528 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | (+) 10359 | 0.008911 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | (-) 10359 | -0.009876 |
| 3 1 3 1 | 1 8 1 2 | 144 64 | (+) 10360 | 0.009117 |
| 3 1 3 1 | 1 8 1 2 | 144 64 | (-) 10360 | -0.009889 |
| 3 1 3 1 | 2 8 1 2 | 145 64 | (-) 10504 | 0.007213 |
| 3 1 3 1 | 1 11 1 2 | 144 67 | (+) 10363 | 0.014587 |
| 3 1 3 1 | 1 11 1 2 | 144 67 | (-) 10363 | -0.016327 |
| 3 1 3 1 | 2 11 1 2 | 145 67 | (+) 10507 | -0.009198 |
| 3 1 3 1 | 2 11 1 2 | 145 67 | (-) 10507 | 0.010610 |
| 3 1 3 1 | 1 14 1 2 | 144 70 | (+) 10366 | -0.007339 |
| 3 1 3 1 | 1 14 1 2 | 144 70 | (-) 10366 | 0.008122 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | -0.009705 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | 0.011237 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | (+) 10512 | 0.006876 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | -0.007984 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | 0.011388 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | -0.013243 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | (+) 10514 | -0.007886 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | (-) 10514 | 0.009216 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.009599 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | 0.023106 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.013881 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.024611 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.014357 |
| 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | -0.013296 |
| 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | -0.008262 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | -0.012462 |
| 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | -0.007609 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | -0.016236 |
| 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.008857 |
| 2 2 2 2 | 10 2 1 1 | 122 114 | (-) 7495 | 0.009160 |
| 3 2 3 2 | 1 1 1 1 | 144 113 | (-) 10409 | -0.024950 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | 0.008186 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | (-) 10553 | 0.025201 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | 0.019090 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | 0.027557 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | 0.011147 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | 0.017354 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | 0.018393 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | 0.021943 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | (+) 11589 | 0.009836 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | 0.011513 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | (+) 11741 | -0.008907 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | (-) 11741 | -0.010790 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | -0.008186 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | (-) 10410 | 0.025201 |
| 3 2 3 2 | 2 2 1 1 | 145 114 | (-) 10554 | -0.023098 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | -0.010117 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | -0.020404 |
| 3 2 3 2 | 4 2 1 1 | 147 114 | (-) 10845 | -0.014480 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | -0.012111 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | -0.015332 |
| 3 2 3 2 | 9 2 1 1 | 152 114 | (-) 11590 | -0.006798 |
| 3 2 3 2 | 10 2 1 1 | 153 114 | (-) 11742 | 0.007665 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | -0.019090 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | 0.027557 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | 0.010117 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | -0.020404 |
| 3 2 3 2 | 3 3 1 1 | 146 115 | (-) 10700 | -0.013909 |
| 3 2 3 2 | 4 3 1 1 | 147 115 | (-) 10846 | -0.008799 |
| 3 2 3 2 | 7 3 1 1 | 150 115 | (-) 11290 | -0.007625 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | -0.011147 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | 0.017354 |
| 3 2 3 2 | 2 4 1 1 | 145 116 | (-) 10556 | -0.014480 |
| 3 2 3 2 | 3 4 1 1 | 146 116 | (-) 10701 | -0.008799 |
| 3 2 3 2 | 4 4 1 1 | 147 116 | (-) 10847 | -0.008002 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | -0.018393 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | 0.021943 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | 0.012111 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | -0.015332 |
| 3 2 3 2 | 3 7 1 1 | 146 119 | (-) 10704 | -0.007625 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | (+) 10417 | -0.009836 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | 0.011513 |
| 3 2 3 2 | 2 9 1 1 | 145 121 | (-) 10561 | -0.006798 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | (+) 10418 | 0.008907 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | (-) 10418 | -0.010790 |
| 3 2 3 2 | 2 10 1 1 | 145 122 | (-) 10562 | 0.007665 |
| 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | -0.009599 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | -0.023106 |
| 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | -0.013881 |
| 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | -0.024611 |
| 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | -0.014357 |
| 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | 0.013296 |
| 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | 0.008262 |
| 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | 0.012462 |
| 3 3 3 3 | 4 2 1 1 | 147 145 | (-) 10876 | 0.007609 |
| 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | 0.016236 |
| 3 3 3 3 | 9 2 1 1 | 152 145 | (-) 11621 | 0.008857 |
| 3 3 3 3 | 10 2 1 1 | 153 145 | (-) 11773 | -0.009160 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9342
Printed all single excitations greater than 0.197166
Printed all double excitations greater than 0.006710
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= 0.302217
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.259615 7.064470
2 0.302227 8.224002
Converged root to diff. -0.000009 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -107.000749367290453
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0645 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3952 %
Double Excitation Contribution (+/-): 1.2830 % / 2.3218 %
||T1||/||T2|| : 5.1711
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 | | 0.809170 |
| 1 1 | 2 2 | 58 | | 0.370452 |
| 1 1 | 3 2 | 59 | | 0.288023 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | 0.038290 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | 0.038290 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9370
Printed all single excitations greater than 0.196362
Printed all double excitations greater than 0.037973
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2240 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3554 %
Double Excitation Contribution (+/-): 1.1205 % / 1.5241 %
||T1||/||T2|| : 6.0674
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 | | 0.518443 |
| 2 2 | 2 1 | 114 | | -0.376290 |
| 2 2 | 3 1 | 115 | | -0.208825 |
| 3 3 | 1 1 | 144 | | 0.518443 |
| 3 3 | 2 1 | 145 | | -0.376290 |
| 3 3 | 3 1 | 146 | | -0.208825 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 13 1 1 | 113 13 | (-) 6341 | 0.007022 |
| 2 1 2 1 | 1 4 1 2 | 113 60 | (+) 6388 | 0.006820 |
| 2 1 2 1 | 1 4 1 2 | 113 60 | (-) 6388 | -0.007133 |
| 2 1 2 1 | 1 6 1 2 | 113 62 | (+) 6390 | 0.007714 |
| 2 1 2 1 | 1 6 1 2 | 113 62 | (-) 6390 | -0.008178 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | (+) 6391 | -0.008769 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | (-) 6391 | 0.009154 |
| 2 1 2 1 | 1 8 1 2 | 113 64 | (+) 6392 | -0.009017 |
| 2 1 2 1 | 1 8 1 2 | 113 64 | (-) 6392 | 0.009386 |
| 2 1 2 1 | 2 8 1 2 | 114 64 | (+) 6505 | 0.006740 |
| 2 1 2 1 | 2 8 1 2 | 114 64 | (-) 6505 | -0.007037 |
| 2 1 2 1 | 1 11 1 2 | 113 67 | (+) 6395 | -0.014269 |
| 2 1 2 1 | 1 11 1 2 | 113 67 | (-) 6395 | 0.015559 |
| 2 1 2 1 | 2 11 1 2 | 114 67 | (+) 6508 | 0.009551 |
| 2 1 2 1 | 2 11 1 2 | 114 67 | (-) 6508 | -0.010467 |
| 2 1 2 1 | 1 14 1 2 | 113 70 | (+) 6398 | 0.007251 |
| 2 1 2 1 | 1 14 1 2 | 113 70 | (-) 6398 | -0.007747 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | 0.009490 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | -0.010751 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | (+) 6513 | -0.007112 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | 0.007914 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | -0.011144 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | 0.012692 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | (+) 6515 | 0.008168 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | (-) 6515 | -0.009168 |
| 3 1 3 1 | 1 13 1 1 | 144 13 | (-) 10309 | 0.007022 |
| 3 1 3 1 | 1 4 1 2 | 144 60 | (+) 10356 | 0.006820 |
| 3 1 3 1 | 1 4 1 2 | 144 60 | (-) 10356 | -0.007133 |
| 3 1 3 1 | 1 6 1 2 | 144 62 | (+) 10358 | 0.007714 |
| 3 1 3 1 | 1 6 1 2 | 144 62 | (-) 10358 | -0.008178 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | (+) 10359 | -0.008769 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | (-) 10359 | 0.009154 |
| 3 1 3 1 | 1 8 1 2 | 144 64 | (+) 10360 | -0.009017 |
| 3 1 3 1 | 1 8 1 2 | 144 64 | (-) 10360 | 0.009386 |
| 3 1 3 1 | 2 8 1 2 | 145 64 | (+) 10504 | 0.006740 |
| 3 1 3 1 | 2 8 1 2 | 145 64 | (-) 10504 | -0.007037 |
| 3 1 3 1 | 1 11 1 2 | 144 67 | (+) 10363 | -0.014269 |
| 3 1 3 1 | 1 11 1 2 | 144 67 | (-) 10363 | 0.015559 |
| 3 1 3 1 | 2 11 1 2 | 145 67 | (+) 10507 | 0.009551 |
| 3 1 3 1 | 2 11 1 2 | 145 67 | (-) 10507 | -0.010467 |
| 3 1 3 1 | 1 14 1 2 | 144 70 | (+) 10366 | 0.007251 |
| 3 1 3 1 | 1 14 1 2 | 144 70 | (-) 10366 | -0.007747 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | 0.009490 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | -0.010751 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | (+) 10512 | -0.007112 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | 0.007914 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | -0.011144 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | 0.012692 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | (+) 10514 | 0.008168 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | (-) 10514 | -0.009168 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.008862 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | 0.021682 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.013093 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.023448 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.013763 |
| 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | -0.012743 |
| 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | -0.007941 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | -0.011989 |
| 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | -0.007408 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | -0.015997 |
| 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.008841 |
| 2 2 2 2 | 10 2 1 1 | 122 114 | (-) 7495 | 0.009111 |
| 2 2 2 2 | 7 3 1 1 | 119 115 | (-) 7136 | -0.006766 |
| 3 2 3 2 | 1 1 1 1 | 144 113 | (+) 10409 | -0.022720 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | 0.023048 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | (-) 10553 | 0.008042 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | 0.024797 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | 0.019302 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | 0.015489 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | 0.011443 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | 0.018769 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | 0.019630 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | (+) 11589 | 0.009488 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | 0.011011 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | (+) 11741 | -0.008807 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | (-) 11741 | -0.010041 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | 0.023048 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | (-) 10410 | -0.008042 |
| 3 2 3 2 | 2 2 1 1 | 145 114 | (+) 10554 | -0.021614 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | -0.019033 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | -0.010554 |
| 3 2 3 2 | 4 2 1 1 | 147 114 | (+) 10845 | -0.013504 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | -0.013698 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | -0.013295 |
| 3 2 3 2 | 9 2 1 1 | 152 114 | (-) 11590 | -0.006822 |
| 3 2 3 2 | 10 2 1 1 | 153 114 | (+) 11742 | 0.006569 |
| 3 2 3 2 | 10 2 1 1 | 153 114 | (-) 11742 | 0.007173 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | 0.024797 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | -0.019302 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | -0.019033 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | 0.010554 |
| 3 2 3 2 | 3 3 1 1 | 146 115 | (+) 10700 | -0.013622 |
| 3 2 3 2 | 4 3 1 1 | 147 115 | (+) 10846 | -0.008400 |
| 3 2 3 2 | 7 3 1 1 | 150 115 | (+) 11290 | -0.007344 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | 0.015489 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | -0.011443 |
| 3 2 3 2 | 2 4 1 1 | 145 116 | (+) 10556 | -0.013504 |
| 3 2 3 2 | 3 4 1 1 | 146 116 | (+) 10701 | -0.008400 |
| 3 2 3 2 | 4 4 1 1 | 147 116 | (+) 10847 | -0.007696 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | 0.018769 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | -0.019630 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | -0.013698 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | 0.013295 |
| 3 2 3 2 | 3 7 1 1 | 146 119 | (+) 10704 | -0.007344 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | (+) 10417 | 0.009488 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | -0.011011 |
| 3 2 3 2 | 2 9 1 1 | 145 121 | (-) 10561 | 0.006822 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | (+) 10418 | -0.008807 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | (-) 10418 | 0.010041 |
| 3 2 3 2 | 2 10 1 1 | 145 122 | (+) 10562 | 0.006569 |
| 3 2 3 2 | 2 10 1 1 | 145 122 | (-) 10562 | -0.007173 |
| 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | 0.008862 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | 0.021682 |
| 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | 0.013093 |
| 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | 0.023448 |
| 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | 0.013763 |
| 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | -0.012743 |
| 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | -0.007941 |
| 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | -0.011989 |
| 3 3 3 3 | 4 2 1 1 | 147 145 | (-) 10876 | -0.007408 |
| 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | -0.015997 |
| 3 3 3 3 | 9 2 1 1 | 152 145 | (-) 11621 | -0.008841 |
| 3 3 3 3 | 10 2 1 1 | 153 145 | (-) 11773 | 0.009111 |
| 3 3 3 3 | 7 3 1 1 | 150 146 | (-) 11321 | -0.006766 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9628
Printed all single excitations greater than 0.197338
Printed all double excitations greater than 0.006505
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.259615
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.259720 7.067354
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.259720
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.259722 7.067389
Converged root to diff. -0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -107.043254122273183
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0674 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4750 %
Double Excitation Contribution (+/-): 1.2467 % / 2.2783 %
||T1||/||T2|| : 5.2315
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 | | 0.809392 |
| 1 1 | 2 2 | 58 | | 0.370686 |
| 1 1 | 3 2 | 59 | | 0.288038 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | 0.037689 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | 0.037689 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9372
Printed all single excitations greater than 0.196443
Printed all double excitations greater than 0.037550
*******************************************************************************
--------------------------
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= 0.329491
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2473811333 6.7315830643
2 0.3244690356 8.8292515916
3 0.3278575644 8.9214581521
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.055594764311962
@@ 2 2 -106.978506862015138
@@ 2 3 -106.975118333162570
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7316 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8528 %
Double Excitation Contribution : 9.1472 %
||T1||/||T2|| : 3.1516
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 | | 0.796844 |
| 1 2 | 2 1 | 64 | | 0.357758 |
| 1 2 | 3 1 | 65 | | 0.272981 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 26 2 2 | 49 82 | 10903 | 0.083344 |
| 2 1 1 1 | 22 26 2 2 | 53 82 | 10907 | 0.077589 |
| 1 1 2 1 | 18 26 1 2 | 80 82 | 10934 | 0.074293 |
| 1 1 2 1 | 22 26 1 2 | 84 82 | 10938 | 0.065566 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9275
Printed all single excitations greater than 0.190633
Printed all double excitations greater than 0.060489
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8293 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3629 %
Double Excitation Contribution : 8.6371 %
||T1||/||T2|| : 3.2524
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 | | -0.741965 |
| 2 1 | 2 2 | 33 | | 0.510542 |
| 2 1 | 3 2 | 34 | | 0.233133 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 15 42 1 1 | 15 42 | 5509 | -0.070037 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | 5513 | -0.062371 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | 5540 | -0.069003 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | 5544 | -0.061460 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9396
Printed all single excitations greater than 0.191168
Printed all double excitations greater than 0.058778
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9215 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4257 %
Double Excitation Contribution : 8.5743 %
||T1||/||T2|| : 3.2654
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 | | -0.213476 |
| 1 2 | 2 1 | 64 | | 0.652872 |
| 1 2 | 3 1 | 65 | | -0.478463 |
| 1 2 | 4 1 | 66 | | 0.325173 |
| 1 2 | 7 1 | 69 | | 0.283580 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 27 27 1 2 | 89 83 | 11077 | 0.068189 |
| 1 1 2 1 | 31 27 1 2 | 93 83 | 11081 | 0.061872 |
| 4 1 3 1 | 2 27 1 2 | 120 83 | 11108 | 0.058880 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9481
Printed all single excitations greater than 0.191234
Printed all double excitations greater than 0.058564
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= 0.327858
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.247386 6.731722
2 0.324472 8.829340
3 0.327859 8.921495
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -106.975116977511149
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7317 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8588 %
Double Excitation Contribution : 9.1412 %
||T1||/||T2|| : 3.1527
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 | | 0.796869 |
| 1 2 | 2 1 | 64 | | 0.357782 |
| 1 2 | 3 1 | 65 | | 0.272985 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 26 2 2 | 49 82 | 10903 | 0.083307 |
| 2 1 1 1 | 22 26 2 2 | 53 82 | 10907 | 0.077570 |
| 1 1 2 1 | 18 26 1 2 | 80 82 | 10934 | 0.074255 |
| 1 1 2 1 | 22 26 1 2 | 84 82 | 10938 | 0.065548 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9275
Printed all single excitations greater than 0.190640
Printed all double excitations greater than 0.060469
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8293 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3684 %
Double Excitation Contribution : 8.6316 %
||T1||/||T2|| : 3.2535
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 | | -0.742006 |
| 2 1 | 2 2 | 33 | | 0.510524 |
| 2 1 | 3 2 | 34 | | 0.233145 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 15 42 1 1 | 15 42 | 5509 | -0.070003 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | 5513 | -0.062353 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | 5540 | -0.068969 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | 5544 | -0.061443 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9396
Printed all single excitations greater than 0.191174
Printed all double excitations greater than 0.058759
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9215 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4310 %
Double Excitation Contribution : 8.5690 %
||T1||/||T2|| : 3.2665
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 | | -0.213499 |
| 1 2 | 2 1 | 64 | | 0.652879 |
| 1 2 | 3 1 | 65 | | -0.478467 |
| 1 2 | 4 1 | 66 | | 0.325180 |
| 1 2 | 7 1 | 69 | | 0.283597 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 27 27 1 2 | 89 83 | 11077 | 0.068156 |
| 1 1 2 1 | 31 27 1 2 | 93 83 | 11081 | 0.061855 |
| 4 1 3 1 | 2 27 1 2 | 120 83 | 11108 | 0.058850 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9481
Printed all single excitations greater than 0.191239
Printed all double excitations greater than 0.058546
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= 0.324472
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.247394 6.731945
2 0.324480 8.829555
Converged root to diff. -0.000008 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -106.978495717912807
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7319 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8715 %
Double Excitation Contribution : 9.1285 %
||T1||/||T2|| : 3.1551
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 | | 0.796932 |
| 1 2 | 2 1 | 64 | | 0.357802 |
| 1 2 | 3 1 | 65 | | 0.273006 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 26 2 2 | 49 82 | 10903 | 0.083227 |
| 2 1 1 1 | 22 26 2 2 | 53 82 | 10907 | 0.077532 |
| 1 1 2 1 | 18 26 1 2 | 80 82 | 10934 | 0.074169 |
| 1 1 2 1 | 22 26 1 2 | 84 82 | 10938 | 0.065508 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9276
Printed all single excitations greater than 0.190653
Printed all double excitations greater than 0.060427
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8296 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3799 %
Double Excitation Contribution : 8.6201 %
||T1||/||T2|| : 3.2559
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 | | -0.742078 |
| 2 1 | 2 2 | 33 | | 0.510526 |
| 2 1 | 3 2 | 34 | | 0.233162 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 15 42 1 1 | 15 42 | 5509 | -0.069928 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | 5513 | -0.062318 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | 5540 | -0.068893 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | 5544 | -0.061408 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9397
Printed all single excitations greater than 0.191186
Printed all double excitations greater than 0.058720
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.247394
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.247540 6.735919
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.247540
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.247541 6.735922
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -107.055435297979287
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7359 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1362 %
Double Excitation Contribution : 8.8638 %
||T1||/||T2|| : 3.2065
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 | | 0.798141 |
| 1 2 | 2 1 | 64 | | 0.358329 |
| 1 2 | 3 1 | 65 | | 0.273301 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 26 2 2 | 49 82 | 10903 | 0.081554 |
| 2 1 1 1 | 22 26 2 2 | 53 82 | 10907 | 0.076746 |
| 1 1 2 1 | 18 26 1 2 | 80 82 | 10934 | 0.072235 |
| 1 1 2 1 | 22 26 1 2 | 84 82 | 10938 | 0.064615 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9285
Printed all single excitations greater than 0.190931
Printed all double excitations greater than 0.059544
*******************************************************************************
--------------------------
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= 0.325859
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2457855409 6.6881647857
2 0.3228121280 8.7841648419
3 0.3248785146 8.8403940826
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.057190356738374
@@ 2 2 -106.980163769628774
@@ 2 3 -106.978097382992260
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6882 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7184 %
Double Excitation Contribution (+/-): 0.9529 % / 2.3287 %
||T1||/||T2|| : 5.4289
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 | | 0.811187 |
| 1 2 | 2 1 | 64 | | 0.379942 |
| 1 2 | 3 1 | 65 | | 0.274245 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | -0.041539 |
| 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | -0.039012 |
| 1 1 2 1 | 18 26 1 2 | 80 82 | (-) 10934 | -0.037765 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9393
Printed all single excitations greater than 0.196691
Printed all double excitations greater than 0.036230
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7842 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8114 %
Double Excitation Contribution (+/-): 1.0054 % / 2.1832 %
||T1||/||T2|| : 5.5101
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 | | -0.753828 |
| 2 1 | 2 2 | 33 | | 0.532878 |
| 2 1 | 3 2 | 34 | | 0.250464 |
| 2 1 | 4 2 | 35 | | 0.200418 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 41 2 1 | 41 41 | (-) 5401 | 0.009145 |
| 2 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | -0.007811 |
| 2 1 1 1 | 16 41 2 1 | 47 41 | (-) 5407 | -0.011526 |
| 2 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | 0.007320 |
| 2 1 1 1 | 26 41 2 1 | 57 41 | (-) 5417 | -0.007347 |
| 2 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | -0.007548 |
| 2 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | -0.017457 |
| 2 1 1 1 | 14 42 1 1 | 14 42 | (+) 5508 | -0.011814 |
| 2 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | 0.024103 |
| 2 1 1 1 | 15 42 1 1 | 15 42 | (+) 5509 | -0.028185 |
| 2 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.034764 |
| 2 1 1 1 | 16 42 1 1 | 16 42 | (+) 5510 | -0.016115 |
| 2 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | 0.020974 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | (+) 5513 | -0.026938 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.031332 |
| 2 1 1 1 | 21 42 1 1 | 21 42 | (+) 5515 | -0.013929 |
| 2 1 1 1 | 21 42 1 1 | 21 42 | (-) 5515 | 0.015950 |
| 2 1 1 1 | 22 42 1 1 | 22 42 | (+) 5516 | 0.012961 |
| 2 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | -0.014887 |
| 2 1 1 1 | 27 42 1 1 | 27 42 | (+) 5521 | 0.008129 |
| 2 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | -0.010260 |
| 2 1 1 1 | 13 42 2 1 | 44 42 | (+) 5538 | 0.017356 |
| 2 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | -0.018233 |
| 2 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | -0.023293 |
| 2 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | 0.024619 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | -0.032302 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.034958 |
| 2 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | -0.019638 |
| 2 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | 0.021097 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.027216 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.031184 |
| 2 1 1 1 | 21 42 2 1 | 52 42 | (+) 5546 | -0.013795 |
| 2 1 1 1 | 21 42 2 1 | 52 42 | (-) 5546 | 0.015938 |
| 2 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | 0.012930 |
| 2 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | -0.014822 |
| 2 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | 0.007892 |
| 2 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | -0.010154 |
| 2 1 1 1 | 2 43 1 1 | 2 43 | (-) 5630 | -0.009335 |
| 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.010493 |
| 2 1 1 1 | 4 43 1 1 | 4 43 | (-) 5632 | 0.011446 |
| 2 1 1 1 | 7 43 1 1 | 7 43 | (-) 5635 | 0.018498 |
| 2 1 1 1 | 10 43 1 1 | 10 43 | (-) 5638 | -0.010802 |
| 2 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | -0.013896 |
| 2 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | 0.017362 |
| 2 1 1 1 | 24 43 1 1 | 24 43 | (-) 5652 | 0.007685 |
| 2 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | 0.011032 |
| 2 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | -0.016293 |
| 2 1 1 1 | 24 43 2 1 | 55 43 | (+) 5683 | 0.015596 |
| 2 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | -0.022777 |
| 2 1 1 1 | 25 43 2 1 | 56 43 | (+) 5684 | 0.009020 |
| 2 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | -0.015262 |
| 2 1 1 1 | 28 43 2 1 | 59 43 | (+) 5687 | 0.018237 |
| 2 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.021624 |
| 2 1 1 1 | 30 43 2 1 | 61 43 | (+) 5689 | 0.008181 |
| 2 1 1 1 | 30 43 2 1 | 61 43 | (-) 5689 | -0.009542 |
| 2 1 1 1 | 31 43 2 1 | 62 43 | (+) 5690 | -0.009271 |
| 2 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | 0.010654 |
| 2 1 1 1 | 16 44 2 1 | 47 44 | (-) 5809 | 0.007985 |
| 2 1 1 1 | 23 44 2 1 | 54 44 | (-) 5816 | 0.007386 |
| 2 1 1 1 | 5 46 1 1 | 5 46 | (-) 6035 | -0.007305 |
| 2 1 1 1 | 1 46 2 1 | 32 46 | (-) 6062 | -0.007234 |
| 2 1 1 1 | 5 46 2 1 | 36 46 | (-) 6066 | -0.007311 |
| 1 1 2 1 | 29 41 1 1 | 91 41 | (-) 5451 | 0.007251 |
| 1 1 2 1 | 31 41 1 1 | 93 41 | (-) 5453 | 0.007991 |
| 1 1 2 1 | 32 41 1 1 | 94 41 | (-) 5454 | 0.011598 |
| 1 1 2 1 | 34 41 1 1 | 96 41 | (-) 5456 | 0.014099 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | -0.016640 |
| 1 1 2 1 | 36 41 1 1 | 98 41 | (-) 5458 | -0.016006 |
| 1 1 2 1 | 37 41 1 1 | 99 41 | (-) 5459 | 0.008626 |
| 1 1 2 1 | 39 41 1 1 | 101 41 | (-) 5461 | -0.027719 |
| 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | 0.010934 |
| 1 1 2 1 | 42 41 1 1 | 104 41 | (-) 5464 | 0.013942 |
| 1 1 2 1 | 43 41 1 1 | 105 41 | (-) 5465 | 0.009206 |
| 1 1 2 1 | 44 41 1 1 | 106 41 | (-) 5466 | 0.019479 |
| 1 1 2 1 | 46 41 1 1 | 108 41 | (-) 5468 | -0.024600 |
| 1 1 2 1 | 56 41 1 1 | 118 41 | (-) 5478 | -0.010410 |
| 1 1 2 1 | 25 42 1 1 | 87 42 | (-) 5581 | 0.007836 |
| 1 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | 0.007670 |
| 1 1 2 1 | 22 43 1 1 | 84 43 | (+) 5712 | -0.011518 |
| 1 1 2 1 | 22 43 1 1 | 84 43 | (-) 5712 | 0.012232 |
| 1 1 2 1 | 23 43 1 1 | 85 43 | (+) 5713 | 0.015987 |
| 1 1 2 1 | 23 43 1 1 | 85 43 | (-) 5713 | -0.017000 |
| 1 1 2 1 | 24 43 1 1 | 86 43 | (+) 5714 | 0.021172 |
| 1 1 2 1 | 24 43 1 1 | 86 43 | (-) 5714 | -0.023185 |
| 1 1 2 1 | 25 43 1 1 | 87 43 | (+) 5715 | 0.014309 |
| 1 1 2 1 | 25 43 1 1 | 87 43 | (-) 5715 | -0.015325 |
| 1 1 2 1 | 28 43 1 1 | 90 43 | (+) 5718 | 0.018683 |
| 1 1 2 1 | 28 43 1 1 | 90 43 | (-) 5718 | -0.021490 |
| 1 1 2 1 | 30 43 1 1 | 92 43 | (+) 5720 | 0.008064 |
| 1 1 2 1 | 30 43 1 1 | 92 43 | (-) 5720 | -0.009662 |
| 1 1 2 1 | 31 43 1 1 | 93 43 | (+) 5721 | -0.009234 |
| 1 1 2 1 | 31 43 1 1 | 93 43 | (-) 5721 | 0.010546 |
| 1 1 2 1 | 36 43 1 1 | 98 43 | (-) 5726 | 0.007517 |
| 1 1 2 1 | 33 44 1 1 | 95 44 | (-) 5857 | -0.008558 |
| 1 1 2 1 | 37 44 1 1 | 99 44 | (-) 5861 | -0.008768 |
| 4 1 3 1 | 16 42 1 1 | 134 42 | (-) 5628 | -0.007921 |
| 4 1 3 1 | 8 44 1 1 | 126 44 | (+) 5888 | 0.008227 |
| 4 1 3 1 | 8 44 1 1 | 126 44 | (-) 5888 | -0.009369 |
| 4 1 3 1 | 12 44 1 1 | 130 44 | (+) 5892 | 0.007408 |
| 4 1 3 1 | 12 44 1 1 | 130 44 | (-) 5892 | -0.008788 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.196786
Printed all double excitations greater than 0.007143
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.8404 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9402 %
Double Excitation Contribution (+/-): 0.8857 % / 2.1740 %
||T1||/||T2|| : 5.6287
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 | | -0.252997 |
| 1 2 | 2 1 | 64 | | 0.650856 |
| 1 2 | 3 1 | 65 | | -0.477834 |
| 1 2 | 4 1 | 66 | | 0.349223 |
| 1 2 | 7 1 | 69 | | 0.316483 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 26 1 2 | 1 82 | (-) 10855 | -0.008054 |
| 2 1 1 1 | 16 26 2 2 | 47 82 | (-) 10901 | -0.007233 |
| 2 1 1 1 | 17 26 2 2 | 48 82 | (-) 10902 | 0.009787 |
| 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | 0.014239 |
| 2 1 1 1 | 19 26 2 2 | 50 82 | (-) 10904 | 0.008931 |
| 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | 0.012786 |
| 2 1 1 1 | 3 27 2 2 | 34 83 | (-) 11022 | -0.008343 |
| 2 1 1 1 | 5 27 2 2 | 36 83 | (-) 11024 | -0.010319 |
| 2 1 1 1 | 6 27 2 2 | 37 83 | (-) 11025 | 0.013427 |
| 2 1 1 1 | 7 27 2 2 | 38 83 | (-) 11026 | 0.010802 |
| 2 1 1 1 | 10 27 2 2 | 41 83 | (-) 11029 | 0.020392 |
| 2 1 1 1 | 12 27 2 2 | 43 83 | (-) 11031 | -0.007834 |
| 2 1 1 1 | 13 27 2 2 | 44 83 | (-) 11032 | -0.008064 |
| 2 1 1 1 | 14 27 2 2 | 45 83 | (-) 11033 | -0.009300 |
| 2 1 1 1 | 15 27 2 2 | 46 83 | (-) 11034 | -0.013044 |
| 2 1 1 1 | 17 27 2 2 | 48 83 | (-) 11036 | 0.015806 |
| 2 1 1 1 | 1 29 1 2 | 1 85 | (-) 11257 | 0.013414 |
| 2 1 1 1 | 2 29 1 2 | 2 85 | (-) 11258 | -0.011997 |
| 2 1 1 1 | 7 29 1 2 | 7 85 | (-) 11263 | -0.007080 |
| 2 1 1 1 | 24 29 1 2 | 24 85 | (+) 11280 | 0.010881 |
| 2 1 1 1 | 24 29 1 2 | 24 85 | (-) 11280 | -0.011337 |
| 2 1 1 1 | 25 29 1 2 | 25 85 | (+) 11281 | -0.014357 |
| 2 1 1 1 | 25 29 1 2 | 25 85 | (-) 11281 | 0.015237 |
| 2 1 1 1 | 26 29 1 2 | 26 85 | (+) 11282 | -0.020550 |
| 2 1 1 1 | 26 29 1 2 | 26 85 | (-) 11282 | 0.021931 |
| 2 1 1 1 | 27 29 1 2 | 27 85 | (+) 11283 | -0.011907 |
| 2 1 1 1 | 27 29 1 2 | 27 85 | (-) 11283 | 0.013011 |
| 2 1 1 1 | 30 29 1 2 | 30 85 | (+) 11286 | -0.016941 |
| 2 1 1 1 | 30 29 1 2 | 30 85 | (-) 11286 | 0.019018 |
| 2 1 1 1 | 1 29 2 2 | 32 85 | (+) 11288 | -0.009457 |
| 2 1 1 1 | 1 29 2 2 | 32 85 | (-) 11288 | 0.010974 |
| 2 1 1 1 | 2 29 2 2 | 33 85 | (+) 11289 | 0.008017 |
| 2 1 1 1 | 2 29 2 2 | 33 85 | (-) 11289 | -0.009472 |
| 2 1 1 1 | 2 30 2 2 | 33 86 | (-) 11423 | 0.007903 |
| 2 1 1 1 | 3 30 2 2 | 34 86 | (-) 11424 | -0.011616 |
| 2 1 1 1 | 4 30 2 2 | 35 86 | (-) 11425 | -0.015707 |
| 2 1 1 1 | 5 30 2 2 | 36 86 | (-) 11426 | -0.010812 |
| 2 1 1 1 | 8 30 2 2 | 39 86 | (-) 11429 | -0.015728 |
| 2 1 1 1 | 10 30 2 2 | 41 86 | (-) 11431 | -0.008682 |
| 2 1 1 1 | 11 30 2 2 | 42 86 | (-) 11432 | 0.008604 |
| 2 1 1 1 | 27 32 2 2 | 58 88 | (+) 11716 | -0.009611 |
| 2 1 1 1 | 20 34 1 2 | 20 90 | (-) 11946 | -0.008873 |
| 2 1 1 1 | 21 34 1 2 | 21 90 | (-) 11947 | -0.012429 |
| 2 1 1 1 | 22 34 1 2 | 22 90 | (-) 11948 | -0.007730 |
| 2 1 1 1 | 25 34 1 2 | 25 90 | (-) 11951 | -0.012459 |
| 2 1 1 1 | 27 34 1 2 | 27 90 | (-) 11953 | -0.009192 |
| 2 1 1 1 | 20 34 2 2 | 51 90 | (-) 11977 | -0.007637 |
| 2 1 1 1 | 21 34 2 2 | 52 90 | (+) 11978 | 0.008785 |
| 2 1 1 1 | 21 34 2 2 | 52 90 | (-) 11978 | -0.012595 |
| 2 1 1 1 | 25 34 2 2 | 56 90 | (+) 11982 | 0.008253 |
| 2 1 1 1 | 25 34 2 2 | 56 90 | (-) 11982 | -0.010889 |
| 2 1 1 1 | 27 34 2 2 | 58 90 | (-) 11984 | -0.008222 |
| 2 1 1 1 | 4 35 1 2 | 4 91 | (+) 12064 | 0.009609 |
| 2 1 1 1 | 5 35 1 2 | 5 91 | (+) 12065 | -0.008946 |
| 2 1 1 1 | 14 41 1 2 | 14 97 | (+) 12878 | 0.007212 |
| 2 1 1 1 | 16 44 1 2 | 16 100 | (+) 13282 | -0.007858 |
| 2 1 1 1 | 25 45 2 2 | 56 101 | (+) 13456 | -0.011123 |
| 2 1 1 1 | 26 45 2 2 | 57 101 | (+) 13457 | 0.008721 |
| 2 1 1 1 | 2 48 1 2 | 2 104 | (+) 13804 | 0.013489 |
| 2 1 1 1 | 3 48 1 2 | 3 104 | (+) 13805 | -0.010299 |
| 2 1 1 1 | 4 48 1 2 | 4 104 | (+) 13806 | 0.007225 |
| 1 1 2 1 | 17 26 1 2 | 79 82 | (+) 10933 | -0.009020 |
| 1 1 2 1 | 17 26 1 2 | 79 82 | (-) 10933 | 0.009259 |
| 1 1 2 1 | 18 26 1 2 | 80 82 | (+) 10934 | -0.012564 |
| 1 1 2 1 | 18 26 1 2 | 80 82 | (-) 10934 | 0.012213 |
| 1 1 2 1 | 19 26 1 2 | 81 82 | (+) 10935 | -0.007825 |
| 1 1 2 1 | 19 26 1 2 | 81 82 | (-) 10935 | 0.008253 |
| 1 1 2 1 | 22 26 1 2 | 84 82 | (+) 10938 | -0.009960 |
| 1 1 2 1 | 22 26 1 2 | 84 82 | (-) 10938 | 0.010587 |
| 1 1 2 1 | 53 26 1 2 | 115 82 | (-) 10969 | -0.007394 |
| 1 1 2 1 | 25 27 1 2 | 87 83 | (-) 11075 | 0.015589 |
| 1 1 2 1 | 26 27 1 2 | 88 83 | (-) 11076 | -0.021637 |
| 1 1 2 1 | 27 27 1 2 | 89 83 | (-) 11077 | -0.031764 |
| 1 1 2 1 | 28 27 1 2 | 90 83 | (-) 11078 | -0.019050 |
| 1 1 2 1 | 31 27 1 2 | 93 83 | (-) 11081 | -0.029834 |
| 1 1 2 1 | 33 27 1 2 | 95 83 | (-) 11083 | -0.018737 |
| 1 1 2 1 | 34 27 1 2 | 96 83 | (-) 11084 | 0.015856 |
| 1 1 2 1 | 37 27 1 2 | 99 83 | (-) 11087 | -0.007739 |
| 1 1 2 1 | 39 27 1 2 | 101 83 | (-) 11089 | 0.009337 |
| 1 1 2 1 | 41 27 1 2 | 103 83 | (-) 11091 | 0.008623 |
| 1 1 2 1 | 56 27 1 2 | 118 83 | (+) 11106 | -0.013430 |
| 1 1 2 1 | 56 27 1 2 | 118 83 | (-) 11106 | 0.014900 |
| 1 1 2 1 | 14 28 1 2 | 76 84 | (-) 11198 | 0.007614 |
| 1 1 2 1 | 15 28 1 2 | 77 84 | (-) 11199 | -0.009426 |
| 1 1 2 1 | 16 28 1 2 | 78 84 | (-) 11200 | -0.008838 |
| 1 1 2 1 | 19 28 1 2 | 81 84 | (-) 11203 | -0.015002 |
| 1 1 2 1 | 22 28 1 2 | 84 84 | (-) 11206 | 0.007015 |
| 1 1 2 1 | 24 28 1 2 | 86 84 | (-) 11208 | 0.010150 |
| 1 1 2 1 | 26 28 1 2 | 88 84 | (-) 11210 | -0.011921 |
| 1 1 2 1 | 50 29 1 2 | 112 85 | (+) 11368 | -0.007346 |
| 1 1 2 1 | 51 29 1 2 | 113 85 | (+) 11369 | 0.009124 |
| 1 1 2 1 | 2 30 1 2 | 64 86 | (-) 11454 | 0.007806 |
| 1 1 2 1 | 3 30 1 2 | 65 86 | (+) 11455 | 0.009840 |
| 1 1 2 1 | 3 30 1 2 | 65 86 | (-) 11455 | -0.010647 |
| 1 1 2 1 | 4 30 1 2 | 66 86 | (+) 11456 | 0.012029 |
| 1 1 2 1 | 4 30 1 2 | 66 86 | (-) 11456 | -0.015171 |
| 1 1 2 1 | 5 30 1 2 | 67 86 | (+) 11457 | 0.008718 |
| 1 1 2 1 | 5 30 1 2 | 67 86 | (-) 11457 | -0.009506 |
| 1 1 2 1 | 8 30 1 2 | 70 86 | (+) 11460 | 0.011360 |
| 1 1 2 1 | 8 30 1 2 | 70 86 | (-) 11460 | -0.013830 |
| 1 1 2 1 | 10 30 1 2 | 72 86 | (-) 11462 | -0.007041 |
| 1 1 2 1 | 36 33 1 2 | 98 89 | (+) 11890 | 0.011818 |
| 1 1 2 1 | 38 33 1 2 | 100 89 | (+) 11892 | 0.007741 |
| 1 1 2 1 | 45 33 1 2 | 107 89 | (-) 11899 | 0.009214 |
| 1 1 2 1 | 52 33 1 2 | 114 89 | (-) 11906 | 0.007044 |
| 4 1 3 1 | 3 26 1 2 | 121 82 | (-) 10975 | 0.009126 |
| 4 1 3 1 | 1 27 1 2 | 119 83 | (+) 11107 | 0.018131 |
| 4 1 3 1 | 1 27 1 2 | 119 83 | (-) 11107 | -0.019601 |
| 4 1 3 1 | 2 27 1 2 | 120 83 | (+) 11108 | 0.025617 |
| 4 1 3 1 | 2 27 1 2 | 120 83 | (-) 11108 | -0.029491 |
| 4 1 3 1 | 3 27 1 2 | 121 83 | (+) 11109 | 0.014614 |
| 4 1 3 1 | 3 27 1 2 | 121 83 | (-) 11109 | -0.016309 |
| 4 1 3 1 | 6 27 1 2 | 124 83 | (+) 11112 | 0.021748 |
| 4 1 3 1 | 6 27 1 2 | 124 83 | (-) 11112 | -0.025497 |
| 4 1 3 1 | 8 27 1 2 | 126 83 | (+) 11114 | 0.013436 |
| 4 1 3 1 | 8 27 1 2 | 126 83 | (-) 11114 | -0.015670 |
| 4 1 3 1 | 9 27 1 2 | 127 83 | (+) 11115 | -0.010320 |
| 4 1 3 1 | 9 27 1 2 | 127 83 | (-) 11115 | 0.012596 |
| 4 1 3 1 | 14 27 1 2 | 132 83 | (-) 11120 | 0.007256 |
| 4 1 3 1 | 9 28 1 2 | 127 84 | (-) 11249 | -0.012155 |
| 4 1 3 1 | 10 28 1 2 | 128 84 | (-) 11250 | 0.016617 |
| 4 1 3 1 | 11 28 1 2 | 129 84 | (-) 11251 | 0.024583 |
| 4 1 3 1 | 12 28 1 2 | 130 84 | (-) 11252 | 0.014821 |
| 4 1 3 1 | 15 28 1 2 | 133 84 | (-) 11255 | 0.022669 |
| 4 1 3 1 | 3 29 1 2 | 121 85 | (-) 11377 | 0.010040 |
| 4 1 3 1 | 8 29 1 2 | 126 85 | (-) 11382 | -0.007215 |
| 4 1 3 1 | 10 29 1 2 | 128 85 | (-) 11384 | 0.008508 |
| 4 1 3 1 | 5 38 1 2 | 123 94 | (+) 12585 | -0.007422 |
| 4 1 3 1 | 6 38 1 2 | 124 94 | (+) 12586 | 0.017977 |
| 4 1 3 1 | 7 38 1 2 | 125 94 | (+) 12587 | -0.013474 |
| 4 1 3 1 | 8 38 1 2 | 126 94 | (+) 12588 | 0.008598 |
| 4 1 3 1 | 11 38 1 2 | 129 94 | (+) 12591 | 0.007193 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.196916
Printed all double excitations greater than 0.006997
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= 0.324879
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.245774 6.687859
2 0.322801 8.783871
3 0.324868 8.840110
Converged root to diff. 0.000010 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -106.978107815868313
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6879 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7184 %
Double Excitation Contribution (+/-): 0.9529 % / 2.3287 %
||T1||/||T2|| : 5.4289
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 | | 0.811188 |
| 1 2 | 2 1 | 64 | | 0.379938 |
| 1 2 | 3 1 | 65 | | 0.274248 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | -0.041539 |
| 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | -0.039012 |
| 1 1 2 1 | 18 26 1 2 | 80 82 | (-) 10934 | -0.037765 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9393
Printed all single excitations greater than 0.196691
Printed all double excitations greater than 0.036230
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7839 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8114 %
Double Excitation Contribution (+/-): 1.0054 % / 2.1832 %
||T1||/||T2|| : 5.5101
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 | | -0.753829 |
| 2 1 | 2 2 | 33 | | 0.532878 |
| 2 1 | 3 2 | 34 | | 0.250464 |
| 2 1 | 4 2 | 35 | | 0.200418 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 41 2 1 | 41 41 | (-) 5401 | 0.009145 |
| 2 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | -0.007811 |
| 2 1 1 1 | 16 41 2 1 | 47 41 | (-) 5407 | -0.011526 |
| 2 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | 0.007320 |
| 2 1 1 1 | 26 41 2 1 | 57 41 | (-) 5417 | -0.007347 |
| 2 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | -0.007548 |
| 2 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | -0.017457 |
| 2 1 1 1 | 14 42 1 1 | 14 42 | (+) 5508 | -0.011814 |
| 2 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | 0.024103 |
| 2 1 1 1 | 15 42 1 1 | 15 42 | (+) 5509 | -0.028185 |
| 2 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.034764 |
| 2 1 1 1 | 16 42 1 1 | 16 42 | (+) 5510 | -0.016115 |
| 2 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | 0.020974 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | (+) 5513 | -0.026938 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.031332 |
| 2 1 1 1 | 21 42 1 1 | 21 42 | (+) 5515 | -0.013929 |
| 2 1 1 1 | 21 42 1 1 | 21 42 | (-) 5515 | 0.015950 |
| 2 1 1 1 | 22 42 1 1 | 22 42 | (+) 5516 | 0.012961 |
| 2 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | -0.014887 |
| 2 1 1 1 | 27 42 1 1 | 27 42 | (+) 5521 | 0.008129 |
| 2 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | -0.010260 |
| 2 1 1 1 | 13 42 2 1 | 44 42 | (+) 5538 | 0.017356 |
| 2 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | -0.018233 |
| 2 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | -0.023293 |
| 2 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | 0.024619 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | -0.032302 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.034958 |
| 2 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | -0.019638 |
| 2 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | 0.021097 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.027216 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.031184 |
| 2 1 1 1 | 21 42 2 1 | 52 42 | (+) 5546 | -0.013795 |
| 2 1 1 1 | 21 42 2 1 | 52 42 | (-) 5546 | 0.015938 |
| 2 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | 0.012930 |
| 2 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | -0.014822 |
| 2 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | 0.007892 |
| 2 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | -0.010154 |
| 2 1 1 1 | 2 43 1 1 | 2 43 | (-) 5630 | -0.009335 |
| 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.010493 |
| 2 1 1 1 | 4 43 1 1 | 4 43 | (-) 5632 | 0.011446 |
| 2 1 1 1 | 7 43 1 1 | 7 43 | (-) 5635 | 0.018498 |
| 2 1 1 1 | 10 43 1 1 | 10 43 | (-) 5638 | -0.010802 |
| 2 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | -0.013896 |
| 2 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | 0.017362 |
| 2 1 1 1 | 24 43 1 1 | 24 43 | (-) 5652 | 0.007685 |
| 2 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | 0.011032 |
| 2 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | -0.016293 |
| 2 1 1 1 | 24 43 2 1 | 55 43 | (+) 5683 | 0.015596 |
| 2 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | -0.022777 |
| 2 1 1 1 | 25 43 2 1 | 56 43 | (+) 5684 | 0.009020 |
| 2 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | -0.015262 |
| 2 1 1 1 | 28 43 2 1 | 59 43 | (+) 5687 | 0.018237 |
| 2 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.021624 |
| 2 1 1 1 | 30 43 2 1 | 61 43 | (+) 5689 | 0.008181 |
| 2 1 1 1 | 30 43 2 1 | 61 43 | (-) 5689 | -0.009542 |
| 2 1 1 1 | 31 43 2 1 | 62 43 | (+) 5690 | -0.009271 |
| 2 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | 0.010654 |
| 2 1 1 1 | 16 44 2 1 | 47 44 | (-) 5809 | 0.007985 |
| 2 1 1 1 | 23 44 2 1 | 54 44 | (-) 5816 | 0.007386 |
| 2 1 1 1 | 5 46 1 1 | 5 46 | (-) 6035 | -0.007305 |
| 2 1 1 1 | 1 46 2 1 | 32 46 | (-) 6062 | -0.007234 |
| 2 1 1 1 | 5 46 2 1 | 36 46 | (-) 6066 | -0.007311 |
| 1 1 2 1 | 29 41 1 1 | 91 41 | (-) 5451 | 0.007251 |
| 1 1 2 1 | 31 41 1 1 | 93 41 | (-) 5453 | 0.007991 |
| 1 1 2 1 | 32 41 1 1 | 94 41 | (-) 5454 | 0.011598 |
| 1 1 2 1 | 34 41 1 1 | 96 41 | (-) 5456 | 0.014099 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | -0.016640 |
| 1 1 2 1 | 36 41 1 1 | 98 41 | (-) 5458 | -0.016006 |
| 1 1 2 1 | 37 41 1 1 | 99 41 | (-) 5459 | 0.008626 |
| 1 1 2 1 | 39 41 1 1 | 101 41 | (-) 5461 | -0.027719 |
| 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | 0.010934 |
| 1 1 2 1 | 42 41 1 1 | 104 41 | (-) 5464 | 0.013942 |
| 1 1 2 1 | 43 41 1 1 | 105 41 | (-) 5465 | 0.009206 |
| 1 1 2 1 | 44 41 1 1 | 106 41 | (-) 5466 | 0.019479 |
| 1 1 2 1 | 46 41 1 1 | 108 41 | (-) 5468 | -0.024600 |
| 1 1 2 1 | 56 41 1 1 | 118 41 | (-) 5478 | -0.010410 |
| 1 1 2 1 | 25 42 1 1 | 87 42 | (-) 5581 | 0.007836 |
| 1 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | 0.007670 |
| 1 1 2 1 | 22 43 1 1 | 84 43 | (+) 5712 | -0.011518 |
| 1 1 2 1 | 22 43 1 1 | 84 43 | (-) 5712 | 0.012232 |
| 1 1 2 1 | 23 43 1 1 | 85 43 | (+) 5713 | 0.015987 |
| 1 1 2 1 | 23 43 1 1 | 85 43 | (-) 5713 | -0.017000 |
| 1 1 2 1 | 24 43 1 1 | 86 43 | (+) 5714 | 0.021172 |
| 1 1 2 1 | 24 43 1 1 | 86 43 | (-) 5714 | -0.023185 |
| 1 1 2 1 | 25 43 1 1 | 87 43 | (+) 5715 | 0.014309 |
| 1 1 2 1 | 25 43 1 1 | 87 43 | (-) 5715 | -0.015325 |
| 1 1 2 1 | 28 43 1 1 | 90 43 | (+) 5718 | 0.018683 |
| 1 1 2 1 | 28 43 1 1 | 90 43 | (-) 5718 | -0.021490 |
| 1 1 2 1 | 30 43 1 1 | 92 43 | (+) 5720 | 0.008064 |
| 1 1 2 1 | 30 43 1 1 | 92 43 | (-) 5720 | -0.009662 |
| 1 1 2 1 | 31 43 1 1 | 93 43 | (+) 5721 | -0.009234 |
| 1 1 2 1 | 31 43 1 1 | 93 43 | (-) 5721 | 0.010546 |
| 1 1 2 1 | 36 43 1 1 | 98 43 | (-) 5726 | 0.007517 |
| 1 1 2 1 | 33 44 1 1 | 95 44 | (-) 5857 | -0.008558 |
| 1 1 2 1 | 37 44 1 1 | 99 44 | (-) 5861 | -0.008768 |
| 4 1 3 1 | 16 42 1 1 | 134 42 | (-) 5628 | -0.007921 |
| 4 1 3 1 | 8 44 1 1 | 126 44 | (+) 5888 | 0.008227 |
| 4 1 3 1 | 8 44 1 1 | 126 44 | (-) 5888 | -0.009369 |
| 4 1 3 1 | 12 44 1 1 | 130 44 | (+) 5892 | 0.007408 |
| 4 1 3 1 | 12 44 1 1 | 130 44 | (-) 5892 | -0.008788 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.196786
Printed all double excitations greater than 0.007143
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.8401 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9402 %
Double Excitation Contribution (+/-): 0.8857 % / 2.1740 %
||T1||/||T2|| : 5.6287
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 | | -0.252990 |
| 1 2 | 2 1 | 64 | | 0.650859 |
| 1 2 | 3 1 | 65 | | -0.477831 |
| 1 2 | 4 1 | 66 | | 0.349224 |
| 1 2 | 7 1 | 69 | | 0.316484 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 26 1 2 | 1 82 | (-) 10855 | -0.008054 |
| 2 1 1 1 | 16 26 2 2 | 47 82 | (-) 10901 | -0.007233 |
| 2 1 1 1 | 17 26 2 2 | 48 82 | (-) 10902 | 0.009787 |
| 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | 0.014239 |
| 2 1 1 1 | 19 26 2 2 | 50 82 | (-) 10904 | 0.008930 |
| 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | 0.012786 |
| 2 1 1 1 | 3 27 2 2 | 34 83 | (-) 11022 | -0.008343 |
| 2 1 1 1 | 5 27 2 2 | 36 83 | (-) 11024 | -0.010320 |
| 2 1 1 1 | 6 27 2 2 | 37 83 | (-) 11025 | 0.013427 |
| 2 1 1 1 | 7 27 2 2 | 38 83 | (-) 11026 | 0.010802 |
| 2 1 1 1 | 10 27 2 2 | 41 83 | (-) 11029 | 0.020392 |
| 2 1 1 1 | 12 27 2 2 | 43 83 | (-) 11031 | -0.007834 |
| 2 1 1 1 | 13 27 2 2 | 44 83 | (-) 11032 | -0.008064 |
| 2 1 1 1 | 14 27 2 2 | 45 83 | (-) 11033 | -0.009300 |
| 2 1 1 1 | 15 27 2 2 | 46 83 | (-) 11034 | -0.013044 |
| 2 1 1 1 | 17 27 2 2 | 48 83 | (-) 11036 | 0.015806 |
| 2 1 1 1 | 1 29 1 2 | 1 85 | (-) 11257 | 0.013414 |
| 2 1 1 1 | 2 29 1 2 | 2 85 | (-) 11258 | -0.011996 |
| 2 1 1 1 | 7 29 1 2 | 7 85 | (-) 11263 | -0.007080 |
| 2 1 1 1 | 24 29 1 2 | 24 85 | (+) 11280 | 0.010881 |
| 2 1 1 1 | 24 29 1 2 | 24 85 | (-) 11280 | -0.011337 |
| 2 1 1 1 | 25 29 1 2 | 25 85 | (+) 11281 | -0.014357 |
| 2 1 1 1 | 25 29 1 2 | 25 85 | (-) 11281 | 0.015237 |
| 2 1 1 1 | 26 29 1 2 | 26 85 | (+) 11282 | -0.020550 |
| 2 1 1 1 | 26 29 1 2 | 26 85 | (-) 11282 | 0.021931 |
| 2 1 1 1 | 27 29 1 2 | 27 85 | (+) 11283 | -0.011907 |
| 2 1 1 1 | 27 29 1 2 | 27 85 | (-) 11283 | 0.013011 |
| 2 1 1 1 | 30 29 1 2 | 30 85 | (+) 11286 | -0.016941 |
| 2 1 1 1 | 30 29 1 2 | 30 85 | (-) 11286 | 0.019018 |
| 2 1 1 1 | 1 29 2 2 | 32 85 | (+) 11288 | -0.009457 |
| 2 1 1 1 | 1 29 2 2 | 32 85 | (-) 11288 | 0.010974 |
| 2 1 1 1 | 2 29 2 2 | 33 85 | (+) 11289 | 0.008017 |
| 2 1 1 1 | 2 29 2 2 | 33 85 | (-) 11289 | -0.009472 |
| 2 1 1 1 | 2 30 2 2 | 33 86 | (-) 11423 | 0.007903 |
| 2 1 1 1 | 3 30 2 2 | 34 86 | (-) 11424 | -0.011616 |
| 2 1 1 1 | 4 30 2 2 | 35 86 | (-) 11425 | -0.015707 |
| 2 1 1 1 | 5 30 2 2 | 36 86 | (-) 11426 | -0.010812 |
| 2 1 1 1 | 8 30 2 2 | 39 86 | (-) 11429 | -0.015728 |
| 2 1 1 1 | 10 30 2 2 | 41 86 | (-) 11431 | -0.008682 |
| 2 1 1 1 | 11 30 2 2 | 42 86 | (-) 11432 | 0.008604 |
| 2 1 1 1 | 27 32 2 2 | 58 88 | (+) 11716 | -0.009611 |
| 2 1 1 1 | 20 34 1 2 | 20 90 | (-) 11946 | -0.008873 |
| 2 1 1 1 | 21 34 1 2 | 21 90 | (-) 11947 | -0.012429 |
| 2 1 1 1 | 22 34 1 2 | 22 90 | (-) 11948 | -0.007730 |
| 2 1 1 1 | 25 34 1 2 | 25 90 | (-) 11951 | -0.012459 |
| 2 1 1 1 | 27 34 1 2 | 27 90 | (-) 11953 | -0.009192 |
| 2 1 1 1 | 20 34 2 2 | 51 90 | (-) 11977 | -0.007637 |
| 2 1 1 1 | 21 34 2 2 | 52 90 | (+) 11978 | 0.008785 |
| 2 1 1 1 | 21 34 2 2 | 52 90 | (-) 11978 | -0.012595 |
| 2 1 1 1 | 25 34 2 2 | 56 90 | (+) 11982 | 0.008253 |
| 2 1 1 1 | 25 34 2 2 | 56 90 | (-) 11982 | -0.010889 |
| 2 1 1 1 | 27 34 2 2 | 58 90 | (-) 11984 | -0.008222 |
| 2 1 1 1 | 4 35 1 2 | 4 91 | (+) 12064 | 0.009609 |
| 2 1 1 1 | 5 35 1 2 | 5 91 | (+) 12065 | -0.008946 |
| 2 1 1 1 | 14 41 1 2 | 14 97 | (+) 12878 | 0.007212 |
| 2 1 1 1 | 16 44 1 2 | 16 100 | (+) 13282 | -0.007858 |
| 2 1 1 1 | 25 45 2 2 | 56 101 | (+) 13456 | -0.011123 |
| 2 1 1 1 | 26 45 2 2 | 57 101 | (+) 13457 | 0.008721 |
| 2 1 1 1 | 2 48 1 2 | 2 104 | (+) 13804 | 0.013489 |
| 2 1 1 1 | 3 48 1 2 | 3 104 | (+) 13805 | -0.010298 |
| 2 1 1 1 | 4 48 1 2 | 4 104 | (+) 13806 | 0.007225 |
| 1 1 2 1 | 17 26 1 2 | 79 82 | (+) 10933 | -0.009020 |
| 1 1 2 1 | 17 26 1 2 | 79 82 | (-) 10933 | 0.009258 |
| 1 1 2 1 | 18 26 1 2 | 80 82 | (+) 10934 | -0.012563 |
| 1 1 2 1 | 18 26 1 2 | 80 82 | (-) 10934 | 0.012213 |
| 1 1 2 1 | 19 26 1 2 | 81 82 | (+) 10935 | -0.007825 |
| 1 1 2 1 | 19 26 1 2 | 81 82 | (-) 10935 | 0.008253 |
| 1 1 2 1 | 22 26 1 2 | 84 82 | (+) 10938 | -0.009960 |
| 1 1 2 1 | 22 26 1 2 | 84 82 | (-) 10938 | 0.010587 |
| 1 1 2 1 | 53 26 1 2 | 115 82 | (-) 10969 | -0.007394 |
| 1 1 2 1 | 25 27 1 2 | 87 83 | (-) 11075 | 0.015589 |
| 1 1 2 1 | 26 27 1 2 | 88 83 | (-) 11076 | -0.021637 |
| 1 1 2 1 | 27 27 1 2 | 89 83 | (-) 11077 | -0.031765 |
| 1 1 2 1 | 28 27 1 2 | 90 83 | (-) 11078 | -0.019050 |
| 1 1 2 1 | 31 27 1 2 | 93 83 | (-) 11081 | -0.029834 |
| 1 1 2 1 | 33 27 1 2 | 95 83 | (-) 11083 | -0.018737 |
| 1 1 2 1 | 34 27 1 2 | 96 83 | (-) 11084 | 0.015856 |
| 1 1 2 1 | 37 27 1 2 | 99 83 | (-) 11087 | -0.007739 |
| 1 1 2 1 | 39 27 1 2 | 101 83 | (-) 11089 | 0.009337 |
| 1 1 2 1 | 41 27 1 2 | 103 83 | (-) 11091 | 0.008623 |
| 1 1 2 1 | 56 27 1 2 | 118 83 | (+) 11106 | -0.013430 |
| 1 1 2 1 | 56 27 1 2 | 118 83 | (-) 11106 | 0.014900 |
| 1 1 2 1 | 14 28 1 2 | 76 84 | (-) 11198 | 0.007614 |
| 1 1 2 1 | 15 28 1 2 | 77 84 | (-) 11199 | -0.009426 |
| 1 1 2 1 | 16 28 1 2 | 78 84 | (-) 11200 | -0.008838 |
| 1 1 2 1 | 19 28 1 2 | 81 84 | (-) 11203 | -0.015002 |
| 1 1 2 1 | 22 28 1 2 | 84 84 | (-) 11206 | 0.007015 |
| 1 1 2 1 | 24 28 1 2 | 86 84 | (-) 11208 | 0.010150 |
| 1 1 2 1 | 26 28 1 2 | 88 84 | (-) 11210 | -0.011920 |
| 1 1 2 1 | 50 29 1 2 | 112 85 | (+) 11368 | -0.007346 |
| 1 1 2 1 | 51 29 1 2 | 113 85 | (+) 11369 | 0.009124 |
| 1 1 2 1 | 2 30 1 2 | 64 86 | (-) 11454 | 0.007806 |
| 1 1 2 1 | 3 30 1 2 | 65 86 | (+) 11455 | 0.009840 |
| 1 1 2 1 | 3 30 1 2 | 65 86 | (-) 11455 | -0.010647 |
| 1 1 2 1 | 4 30 1 2 | 66 86 | (+) 11456 | 0.012029 |
| 1 1 2 1 | 4 30 1 2 | 66 86 | (-) 11456 | -0.015171 |
| 1 1 2 1 | 5 30 1 2 | 67 86 | (+) 11457 | 0.008718 |
| 1 1 2 1 | 5 30 1 2 | 67 86 | (-) 11457 | -0.009506 |
| 1 1 2 1 | 8 30 1 2 | 70 86 | (+) 11460 | 0.011360 |
| 1 1 2 1 | 8 30 1 2 | 70 86 | (-) 11460 | -0.013830 |
| 1 1 2 1 | 10 30 1 2 | 72 86 | (-) 11462 | -0.007041 |
| 1 1 2 1 | 36 33 1 2 | 98 89 | (+) 11890 | 0.011818 |
| 1 1 2 1 | 38 33 1 2 | 100 89 | (+) 11892 | 0.007741 |
| 1 1 2 1 | 45 33 1 2 | 107 89 | (-) 11899 | 0.009214 |
| 1 1 2 1 | 52 33 1 2 | 114 89 | (-) 11906 | 0.007044 |
| 4 1 3 1 | 3 26 1 2 | 121 82 | (-) 10975 | 0.009126 |
| 4 1 3 1 | 1 27 1 2 | 119 83 | (+) 11107 | 0.018131 |
| 4 1 3 1 | 1 27 1 2 | 119 83 | (-) 11107 | -0.019601 |
| 4 1 3 1 | 2 27 1 2 | 120 83 | (+) 11108 | 0.025617 |
| 4 1 3 1 | 2 27 1 2 | 120 83 | (-) 11108 | -0.029492 |
| 4 1 3 1 | 3 27 1 2 | 121 83 | (+) 11109 | 0.014614 |
| 4 1 3 1 | 3 27 1 2 | 121 83 | (-) 11109 | -0.016309 |
| 4 1 3 1 | 6 27 1 2 | 124 83 | (+) 11112 | 0.021748 |
| 4 1 3 1 | 6 27 1 2 | 124 83 | (-) 11112 | -0.025497 |
| 4 1 3 1 | 8 27 1 2 | 126 83 | (+) 11114 | 0.013436 |
| 4 1 3 1 | 8 27 1 2 | 126 83 | (-) 11114 | -0.015670 |
| 4 1 3 1 | 9 27 1 2 | 127 83 | (+) 11115 | -0.010320 |
| 4 1 3 1 | 9 27 1 2 | 127 83 | (-) 11115 | 0.012596 |
| 4 1 3 1 | 14 27 1 2 | 132 83 | (-) 11120 | 0.007256 |
| 4 1 3 1 | 9 28 1 2 | 127 84 | (-) 11249 | -0.012155 |
| 4 1 3 1 | 10 28 1 2 | 128 84 | (-) 11250 | 0.016617 |
| 4 1 3 1 | 11 28 1 2 | 129 84 | (-) 11251 | 0.024583 |
| 4 1 3 1 | 12 28 1 2 | 130 84 | (-) 11252 | 0.014821 |
| 4 1 3 1 | 15 28 1 2 | 133 84 | (-) 11255 | 0.022669 |
| 4 1 3 1 | 3 29 1 2 | 121 85 | (-) 11377 | 0.010040 |
| 4 1 3 1 | 8 29 1 2 | 126 85 | (-) 11382 | -0.007215 |
| 4 1 3 1 | 10 29 1 2 | 128 85 | (-) 11384 | 0.008508 |
| 4 1 3 1 | 5 38 1 2 | 123 94 | (+) 12585 | -0.007422 |
| 4 1 3 1 | 6 38 1 2 | 124 94 | (+) 12586 | 0.017978 |
| 4 1 3 1 | 7 38 1 2 | 125 94 | (+) 12587 | -0.013474 |
| 4 1 3 1 | 8 38 1 2 | 126 94 | (+) 12588 | 0.008598 |
| 4 1 3 1 | 11 38 1 2 | 129 94 | (+) 12591 | 0.007193 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.196916
Printed all double excitations greater than 0.006997
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= 0.322801
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.245796 6.688461
2 0.322823 8.784461
Converged root to diff. -0.000022 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -106.980152889079704
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6885 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7231 %
Double Excitation Contribution (+/-): 0.9513 % / 2.3256 %
||T1||/||T2|| : 5.4329
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 | | 0.811215 |
| 1 2 | 2 1 | 64 | | 0.379949 |
| 1 2 | 3 1 | 65 | | 0.274254 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | -0.041502 |
| 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | -0.038993 |
| 1 1 2 1 | 18 26 1 2 | 80 82 | (-) 10934 | -0.037726 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9393
Printed all single excitations greater than 0.196696
Printed all double excitations greater than 0.036205
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7845 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8157 %
Double Excitation Contribution (+/-): 1.0039 % / 2.1805 %
||T1||/||T2|| : 5.5140
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 | | -0.753864 |
| 2 1 | 2 2 | 33 | | 0.532883 |
| 2 1 | 3 2 | 34 | | 0.250457 |
| 2 1 | 4 2 | 35 | | 0.200395 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 41 2 1 | 41 41 | (-) 5401 | 0.009140 |
| 2 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | -0.007808 |
| 2 1 1 1 | 16 41 2 1 | 47 41 | (-) 5407 | -0.011523 |
| 2 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | 0.007320 |
| 2 1 1 1 | 26 41 2 1 | 57 41 | (-) 5417 | -0.007347 |
| 2 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | -0.007547 |
| 2 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | -0.017431 |
| 2 1 1 1 | 14 42 1 1 | 14 42 | (+) 5508 | -0.011798 |
| 2 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | 0.024073 |
| 2 1 1 1 | 15 42 1 1 | 15 42 | (+) 5509 | -0.028150 |
| 2 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.034726 |
| 2 1 1 1 | 16 42 1 1 | 16 42 | (+) 5510 | -0.016100 |
| 2 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | 0.020955 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | (+) 5513 | -0.026922 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.031313 |
| 2 1 1 1 | 21 42 1 1 | 21 42 | (+) 5515 | -0.013924 |
| 2 1 1 1 | 21 42 1 1 | 21 42 | (-) 5515 | 0.015944 |
| 2 1 1 1 | 22 42 1 1 | 22 42 | (+) 5516 | 0.012958 |
| 2 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | -0.014883 |
| 2 1 1 1 | 27 42 1 1 | 27 42 | (+) 5521 | 0.008130 |
| 2 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | -0.010259 |
| 2 1 1 1 | 13 42 2 1 | 44 42 | (+) 5538 | 0.017330 |
| 2 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | -0.018207 |
| 2 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | -0.023263 |
| 2 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | 0.024589 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | -0.032263 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.034920 |
| 2 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | -0.019619 |
| 2 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | 0.021078 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.027199 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.031167 |
| 2 1 1 1 | 21 42 2 1 | 52 42 | (+) 5546 | -0.013790 |
| 2 1 1 1 | 21 42 2 1 | 52 42 | (-) 5546 | 0.015933 |
| 2 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | 0.012927 |
| 2 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | -0.014819 |
| 2 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | 0.007892 |
| 2 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | -0.010153 |
| 2 1 1 1 | 2 43 1 1 | 2 43 | (-) 5630 | -0.009328 |
| 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.010485 |
| 2 1 1 1 | 4 43 1 1 | 4 43 | (-) 5632 | 0.011440 |
| 2 1 1 1 | 7 43 1 1 | 7 43 | (-) 5635 | 0.018488 |
| 2 1 1 1 | 10 43 1 1 | 10 43 | (-) 5638 | -0.010797 |
| 2 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | -0.013893 |
| 2 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | 0.017359 |
| 2 1 1 1 | 24 43 1 1 | 24 43 | (-) 5652 | 0.007685 |
| 2 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | 0.011018 |
| 2 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | -0.016276 |
| 2 1 1 1 | 24 43 2 1 | 55 43 | (+) 5683 | 0.015580 |
| 2 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | -0.022757 |
| 2 1 1 1 | 25 43 2 1 | 56 43 | (+) 5684 | 0.009013 |
| 2 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | -0.015250 |
| 2 1 1 1 | 28 43 2 1 | 59 43 | (+) 5687 | 0.018228 |
| 2 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.021614 |
| 2 1 1 1 | 30 43 2 1 | 61 43 | (+) 5689 | 0.008180 |
| 2 1 1 1 | 30 43 2 1 | 61 43 | (-) 5689 | -0.009540 |
| 2 1 1 1 | 31 43 2 1 | 62 43 | (+) 5690 | -0.009269 |
| 2 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | 0.010651 |
| 2 1 1 1 | 16 44 2 1 | 47 44 | (-) 5809 | 0.007983 |
| 2 1 1 1 | 23 44 2 1 | 54 44 | (-) 5816 | 0.007386 |
| 2 1 1 1 | 5 46 1 1 | 5 46 | (-) 6035 | -0.007301 |
| 2 1 1 1 | 1 46 2 1 | 32 46 | (-) 6062 | -0.007230 |
| 2 1 1 1 | 5 46 2 1 | 36 46 | (-) 6066 | -0.007307 |
| 1 1 2 1 | 29 41 1 1 | 91 41 | (-) 5451 | 0.007242 |
| 1 1 2 1 | 31 41 1 1 | 93 41 | (-) 5453 | 0.007980 |
| 1 1 2 1 | 32 41 1 1 | 94 41 | (-) 5454 | 0.011587 |
| 1 1 2 1 | 34 41 1 1 | 96 41 | (-) 5456 | 0.014082 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | -0.016623 |
| 1 1 2 1 | 36 41 1 1 | 98 41 | (-) 5458 | -0.015993 |
| 1 1 2 1 | 37 41 1 1 | 99 41 | (-) 5459 | 0.008620 |
| 1 1 2 1 | 39 41 1 1 | 101 41 | (-) 5461 | -0.027702 |
| 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | 0.010927 |
| 1 1 2 1 | 42 41 1 1 | 104 41 | (-) 5464 | 0.013936 |
| 1 1 2 1 | 43 41 1 1 | 105 41 | (-) 5465 | 0.009204 |
| 1 1 2 1 | 44 41 1 1 | 106 41 | (-) 5466 | 0.019471 |
| 1 1 2 1 | 46 41 1 1 | 108 41 | (-) 5468 | -0.024594 |
| 1 1 2 1 | 56 41 1 1 | 118 41 | (-) 5478 | -0.010409 |
| 1 1 2 1 | 25 42 1 1 | 87 42 | (-) 5581 | 0.007835 |
| 1 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | 0.007669 |
| 1 1 2 1 | 22 43 1 1 | 84 43 | (+) 5712 | -0.011504 |
| 1 1 2 1 | 22 43 1 1 | 84 43 | (-) 5712 | 0.012218 |
| 1 1 2 1 | 23 43 1 1 | 85 43 | (+) 5713 | 0.015969 |
| 1 1 2 1 | 23 43 1 1 | 85 43 | (-) 5713 | -0.016983 |
| 1 1 2 1 | 24 43 1 1 | 86 43 | (+) 5714 | 0.021152 |
| 1 1 2 1 | 24 43 1 1 | 86 43 | (-) 5714 | -0.023166 |
| 1 1 2 1 | 25 43 1 1 | 87 43 | (+) 5715 | 0.014296 |
| 1 1 2 1 | 25 43 1 1 | 87 43 | (-) 5715 | -0.015313 |
| 1 1 2 1 | 28 43 1 1 | 90 43 | (+) 5718 | 0.018673 |
| 1 1 2 1 | 28 43 1 1 | 90 43 | (-) 5718 | -0.021481 |
| 1 1 2 1 | 30 43 1 1 | 92 43 | (+) 5720 | 0.008062 |
| 1 1 2 1 | 30 43 1 1 | 92 43 | (-) 5720 | -0.009660 |
| 1 1 2 1 | 31 43 1 1 | 93 43 | (+) 5721 | -0.009232 |
| 1 1 2 1 | 31 43 1 1 | 93 43 | (-) 5721 | 0.010545 |
| 1 1 2 1 | 36 43 1 1 | 98 43 | (-) 5726 | 0.007517 |
| 1 1 2 1 | 33 44 1 1 | 95 44 | (-) 5857 | -0.008554 |
| 1 1 2 1 | 37 44 1 1 | 99 44 | (-) 5861 | -0.008766 |
| 4 1 3 1 | 16 42 1 1 | 134 42 | (-) 5628 | -0.007912 |
| 4 1 3 1 | 8 44 1 1 | 126 44 | (+) 5888 | 0.008223 |
| 4 1 3 1 | 8 44 1 1 | 126 44 | (-) 5888 | -0.009365 |
| 4 1 3 1 | 12 44 1 1 | 130 44 | (+) 5892 | 0.007406 |
| 4 1 3 1 | 12 44 1 1 | 130 44 | (-) 5892 | -0.008786 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.196790
Printed all double excitations greater than 0.007138
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.245796
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.245893 6.691088
Converged root to diff. -0.000097 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -107.057082933675858
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6911 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8344 %
Double Excitation Contribution (+/-): 0.9122 % / 2.2534 %
||T1||/||T2|| : 5.5308
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 | | 0.811512 |
| 1 2 | 2 1 | 64 | | 0.380408 |
| 1 2 | 3 1 | 65 | | 0.274165 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | -0.040606 |
| 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | -0.038553 |
| 1 1 2 1 | 18 26 1 2 | 80 82 | (-) 10934 | -0.036723 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9396
Printed all single excitations greater than 0.196809
Printed all double excitations greater than 0.035584
*******************************************************************************
--------------------------
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= 0.329491
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2473811333 6.7315830643
2 0.3244690356 8.8292515916
3 0.3278575644 8.9214581521
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.055594764311962
@@ 3 2 -106.978506862015138
@@ 3 3 -106.975118333162584
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7316 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8528 %
Double Excitation Contribution : 9.1472 %
||T1||/||T2|| : 3.1516
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 | | 0.796844 |
| 1 3 | 2 1 | 80 | | 0.357758 |
| 1 3 | 3 1 | 81 | | 0.272981 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 47 1 2 | 19 103 | 13687 | 0.074293 |
| 3 1 1 1 | 23 47 1 2 | 23 103 | 13691 | 0.065566 |
| 3 1 1 1 | 19 47 2 2 | 50 103 | 13718 | 0.083344 |
| 3 1 1 1 | 23 47 2 2 | 54 103 | 13722 | 0.077589 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9275
Printed all single excitations greater than 0.190633
Printed all double excitations greater than 0.060489
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8293 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3629 %
Double Excitation Contribution : 8.6371 %
||T1||/||T2|| : 3.2524
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 | | -0.741965 |
| 3 1 | 2 2 | 33 | | 0.510542 |
| 3 1 | 3 2 | 34 | | 0.233133 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 15 42 1 1 | 15 42 | 5509 | -0.069003 |
| 3 1 1 1 | 19 42 1 1 | 19 42 | 5513 | -0.061460 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | 5540 | -0.070037 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | 5544 | -0.062371 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9396
Printed all single excitations greater than 0.191168
Printed all double excitations greater than 0.058778
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9215 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4257 %
Double Excitation Contribution : 8.5743 %
||T1||/||T2|| : 3.2654
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 | | -0.213476 |
| 1 3 | 2 1 | 80 | | 0.652872 |
| 1 3 | 3 1 | 81 | | -0.478463 |
| 1 3 | 4 1 | 82 | | 0.325173 |
| 1 3 | 7 1 | 85 | | 0.283580 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 48 2 2 | 59 104 | 13861 | 0.058880 |
| 1 1 3 1 | 12 48 1 2 | 90 104 | 13892 | 0.068189 |
| 1 1 3 1 | 16 48 1 2 | 94 104 | 13896 | 0.061872 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9481
Printed all single excitations greater than 0.191234
Printed all double excitations greater than 0.058564
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= 0.327858
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.247386 6.731722
2 0.324472 8.829340
3 0.327859 8.921495
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -106.975116977511149
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7317 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8588 %
Double Excitation Contribution : 9.1412 %
||T1||/||T2|| : 3.1527
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 | | 0.796869 |
| 1 3 | 2 1 | 80 | | 0.357782 |
| 1 3 | 3 1 | 81 | | 0.272985 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 47 1 2 | 19 103 | 13687 | 0.074255 |
| 3 1 1 1 | 23 47 1 2 | 23 103 | 13691 | 0.065548 |
| 3 1 1 1 | 19 47 2 2 | 50 103 | 13718 | 0.083307 |
| 3 1 1 1 | 23 47 2 2 | 54 103 | 13722 | 0.077570 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9275
Printed all single excitations greater than 0.190640
Printed all double excitations greater than 0.060469
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8293 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3684 %
Double Excitation Contribution : 8.6316 %
||T1||/||T2|| : 3.2535
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 | | -0.742006 |
| 3 1 | 2 2 | 33 | | 0.510524 |
| 3 1 | 3 2 | 34 | | 0.233145 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 15 42 1 1 | 15 42 | 5509 | -0.068969 |
| 3 1 1 1 | 19 42 1 1 | 19 42 | 5513 | -0.061443 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | 5540 | -0.070003 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | 5544 | -0.062353 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9396
Printed all single excitations greater than 0.191174
Printed all double excitations greater than 0.058759
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9215 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4310 %
Double Excitation Contribution : 8.5690 %
||T1||/||T2|| : 3.2665
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 | | -0.213499 |
| 1 3 | 2 1 | 80 | | 0.652879 |
| 1 3 | 3 1 | 81 | | -0.478467 |
| 1 3 | 4 1 | 82 | | 0.325180 |
| 1 3 | 7 1 | 85 | | 0.283597 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 48 2 2 | 59 104 | 13861 | 0.058850 |
| 1 1 3 1 | 12 48 1 2 | 90 104 | 13892 | 0.068156 |
| 1 1 3 1 | 16 48 1 2 | 94 104 | 13896 | 0.061855 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9481
Printed all single excitations greater than 0.191239
Printed all double excitations greater than 0.058546
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= 0.324472
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.247394 6.731945
2 0.324480 8.829555
Converged root to diff. -0.000008 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -106.978495717912807
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7319 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8715 %
Double Excitation Contribution : 9.1285 %
||T1||/||T2|| : 3.1551
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 | | 0.796932 |
| 1 3 | 2 1 | 80 | | 0.357802 |
| 1 3 | 3 1 | 81 | | 0.273006 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 47 1 2 | 19 103 | 13687 | 0.074169 |
| 3 1 1 1 | 23 47 1 2 | 23 103 | 13691 | 0.065508 |
| 3 1 1 1 | 19 47 2 2 | 50 103 | 13718 | 0.083227 |
| 3 1 1 1 | 23 47 2 2 | 54 103 | 13722 | 0.077532 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9276
Printed all single excitations greater than 0.190653
Printed all double excitations greater than 0.060427
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8296 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3799 %
Double Excitation Contribution : 8.6201 %
||T1||/||T2|| : 3.2559
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 | | -0.742078 |
| 3 1 | 2 2 | 33 | | 0.510526 |
| 3 1 | 3 2 | 34 | | 0.233162 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 15 42 1 1 | 15 42 | 5509 | -0.068893 |
| 3 1 1 1 | 19 42 1 1 | 19 42 | 5513 | -0.061408 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | 5540 | -0.069928 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | 5544 | -0.062318 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9397
Printed all single excitations greater than 0.191186
Printed all double excitations greater than 0.058720
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.247394
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.247540 6.735919
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.247540
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.247541 6.735922
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -107.055435297979287
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7359 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1362 %
Double Excitation Contribution : 8.8638 %
||T1||/||T2|| : 3.2065
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 | | 0.798141 |
| 1 3 | 2 1 | 80 | | 0.358329 |
| 1 3 | 3 1 | 81 | | 0.273301 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 47 1 2 | 19 103 | 13687 | 0.072235 |
| 3 1 1 1 | 23 47 1 2 | 23 103 | 13691 | 0.064615 |
| 3 1 1 1 | 19 47 2 2 | 50 103 | 13718 | 0.081554 |
| 3 1 1 1 | 23 47 2 2 | 54 103 | 13722 | 0.076746 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9285
Printed all single excitations greater than 0.190931
Printed all double excitations greater than 0.059544
*******************************************************************************
--------------------------
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= 0.325859
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2457855409 6.6881647857
2 0.3228121280 8.7841648419
3 0.3248785146 8.8403940826
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.057190356738374
@@ 3 2 -106.980163769628774
@@ 3 3 -106.978097382992260
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6882 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7184 %
Double Excitation Contribution (+/-): 0.9529 % / 2.3287 %
||T1||/||T2|| : 5.4289
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 | | 0.811187 |
| 1 3 | 2 1 | 80 | | 0.379942 |
| 1 3 | 3 1 | 81 | | 0.274245 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 47 1 2 | 19 103 | (-) 13687 | -0.037765 |
| 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | -0.041539 |
| 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | -0.039012 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9393
Printed all single excitations greater than 0.196691
Printed all double excitations greater than 0.036230
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7842 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8114 %
Double Excitation Contribution (+/-): 1.0054 % / 2.1832 %
||T1||/||T2|| : 5.5101
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 | | -0.753828 |
| 3 1 | 2 2 | 33 | | 0.532878 |
| 3 1 | 3 2 | 34 | | 0.250464 |
| 3 1 | 4 2 | 35 | | 0.200418 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 41 2 1 | 41 41 | (-) 5401 | 0.009145 |
| 3 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | -0.007811 |
| 3 1 1 1 | 16 41 2 1 | 47 41 | (-) 5407 | -0.011526 |
| 3 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | 0.007320 |
| 3 1 1 1 | 26 41 2 1 | 57 41 | (-) 5417 | -0.007347 |
| 3 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | -0.007548 |
| 3 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | -0.018233 |
| 3 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | 0.024619 |
| 3 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.034958 |
| 3 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | 0.021097 |
| 3 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.031184 |
| 3 1 1 1 | 21 42 1 1 | 21 42 | (-) 5515 | 0.015938 |
| 3 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | -0.014822 |
| 3 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | -0.010154 |
| 3 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | -0.017457 |
| 3 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | -0.011814 |
| 3 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | 0.024103 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | -0.028185 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.034764 |
| 3 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | -0.016115 |
| 3 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | 0.020974 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.026938 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.031332 |
| 3 1 1 1 | 21 42 2 1 | 52 42 | (+) 5546 | -0.013929 |
| 3 1 1 1 | 21 42 2 1 | 52 42 | (-) 5546 | 0.015950 |
| 3 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | 0.012961 |
| 3 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | -0.014887 |
| 3 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | 0.008129 |
| 3 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | -0.010260 |
| 3 1 1 1 | 2 43 1 1 | 2 43 | (-) 5630 | -0.009335 |
| 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.010493 |
| 3 1 1 1 | 4 43 1 1 | 4 43 | (-) 5632 | 0.011446 |
| 3 1 1 1 | 7 43 1 1 | 7 43 | (-) 5635 | 0.018498 |
| 3 1 1 1 | 10 43 1 1 | 10 43 | (-) 5638 | -0.010802 |
| 3 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | -0.013896 |
| 3 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | 0.017362 |
| 3 1 1 1 | 24 43 1 1 | 24 43 | (-) 5652 | 0.007685 |
| 3 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | 0.012232 |
| 3 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | -0.017000 |
| 3 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | -0.023185 |
| 3 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | -0.015325 |
| 3 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.021490 |
| 3 1 1 1 | 30 43 2 1 | 61 43 | (-) 5689 | -0.009662 |
| 3 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | 0.010546 |
| 3 1 1 1 | 16 44 2 1 | 47 44 | (-) 5809 | 0.007985 |
| 3 1 1 1 | 23 44 2 1 | 54 44 | (-) 5816 | 0.007386 |
| 3 1 1 1 | 1 46 1 1 | 1 46 | (-) 6031 | -0.007234 |
| 3 1 1 1 | 5 46 1 1 | 5 46 | (-) 6035 | -0.007311 |
| 3 1 1 1 | 5 46 2 1 | 36 46 | (-) 6066 | -0.007305 |
| 4 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | 0.007517 |
| 1 1 3 1 | 13 41 1 1 | 91 41 | (-) 5451 | 0.007251 |
| 1 1 3 1 | 15 41 1 1 | 93 41 | (-) 5453 | 0.007991 |
| 1 1 3 1 | 16 41 1 1 | 94 41 | (-) 5454 | 0.011598 |
| 1 1 3 1 | 18 41 1 1 | 96 41 | (-) 5456 | 0.014099 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | -0.016640 |
| 1 1 3 1 | 20 41 1 1 | 98 41 | (-) 5458 | -0.016006 |
| 1 1 3 1 | 21 41 1 1 | 99 41 | (-) 5459 | 0.008626 |
| 1 1 3 1 | 23 41 1 1 | 101 41 | (-) 5461 | -0.027719 |
| 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | 0.010934 |
| 1 1 3 1 | 26 41 1 1 | 104 41 | (-) 5464 | 0.013942 |
| 1 1 3 1 | 27 41 1 1 | 105 41 | (-) 5465 | 0.009206 |
| 1 1 3 1 | 28 41 1 1 | 106 41 | (-) 5466 | 0.019479 |
| 1 1 3 1 | 30 41 1 1 | 108 41 | (-) 5468 | -0.024600 |
| 1 1 3 1 | 40 41 1 1 | 118 41 | (-) 5478 | -0.010410 |
| 1 1 3 1 | 9 42 1 1 | 87 42 | (-) 5581 | 0.007836 |
| 1 1 3 1 | 56 42 1 1 | 134 42 | (-) 5628 | -0.007921 |
| 1 1 3 1 | 6 43 1 1 | 84 43 | (-) 5712 | 0.011032 |
| 1 1 3 1 | 7 43 1 1 | 85 43 | (-) 5713 | -0.016293 |
| 1 1 3 1 | 8 43 1 1 | 86 43 | (+) 5714 | 0.015596 |
| 1 1 3 1 | 8 43 1 1 | 86 43 | (-) 5714 | -0.022777 |
| 1 1 3 1 | 9 43 1 1 | 87 43 | (+) 5715 | 0.009020 |
| 1 1 3 1 | 9 43 1 1 | 87 43 | (-) 5715 | -0.015262 |
| 1 1 3 1 | 12 43 1 1 | 90 43 | (+) 5718 | 0.018237 |
| 1 1 3 1 | 12 43 1 1 | 90 43 | (-) 5718 | -0.021624 |
| 1 1 3 1 | 14 43 1 1 | 92 43 | (+) 5720 | 0.008181 |
| 1 1 3 1 | 14 43 1 1 | 92 43 | (-) 5720 | -0.009542 |
| 1 1 3 1 | 15 43 1 1 | 93 43 | (+) 5721 | -0.009271 |
| 1 1 3 1 | 15 43 1 1 | 93 43 | (-) 5721 | 0.010654 |
| 1 1 3 1 | 20 43 1 1 | 98 43 | (-) 5726 | 0.007670 |
| 1 1 3 1 | 17 44 1 1 | 95 44 | (-) 5857 | -0.009369 |
| 1 1 3 1 | 21 44 1 1 | 99 44 | (-) 5861 | -0.008788 |
| 1 1 3 1 | 48 44 1 1 | 126 44 | (-) 5888 | -0.008558 |
| 1 1 3 1 | 52 44 1 1 | 130 44 | (-) 5892 | -0.008768 |
| 4 2 1 1 | 2 16 1 2 | 2 47 | (+) 27642 | 0.027216 |
| 4 2 1 1 | 4 16 1 2 | 4 47 | (+) 27644 | 0.013795 |
| 4 2 1 1 | 5 16 1 2 | 5 47 | (+) 27645 | -0.012930 |
| 4 2 1 1 | 10 16 1 2 | 10 47 | (+) 27650 | -0.007892 |
| 3 2 2 1 | 4 17 1 2 | 36 48 | (+) 27770 | 0.011518 |
| 3 2 2 1 | 5 17 1 2 | 37 48 | (+) 27771 | -0.015987 |
| 3 2 2 1 | 6 17 1 2 | 38 48 | (+) 27772 | -0.021172 |
| 3 2 2 1 | 7 17 1 2 | 39 48 | (+) 27773 | -0.014309 |
| 3 2 2 1 | 10 17 1 2 | 42 48 | (+) 27776 | -0.018683 |
| 3 2 2 1 | 12 17 1 2 | 44 48 | (+) 27778 | -0.008064 |
| 3 2 2 1 | 13 17 1 2 | 45 48 | (+) 27779 | 0.009234 |
| 2 2 3 1 | 27 15 1 2 | 90 46 | (+) 27636 | -0.017356 |
| 2 2 3 1 | 28 15 1 2 | 91 46 | (+) 27637 | 0.023293 |
| 2 2 3 1 | 29 15 1 2 | 92 46 | (+) 27638 | 0.032302 |
| 2 2 3 1 | 30 15 1 2 | 93 46 | (+) 27639 | 0.019638 |
| 2 2 3 1 | 15 18 1 2 | 78 49 | (+) 27906 | -0.008227 |
| 2 2 3 1 | 19 18 1 2 | 82 49 | (+) 27910 | -0.007408 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.196786
Printed all double excitations greater than 0.007143
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.8404 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9402 %
Double Excitation Contribution (+/-): 0.8857 % / 2.1740 %
||T1||/||T2|| : 5.6287
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 | | -0.252997 |
| 1 3 | 2 1 | 80 | | 0.650856 |
| 1 3 | 3 1 | 81 | | -0.477834 |
| 1 3 | 4 1 | 82 | | 0.349223 |
| 1 3 | 7 1 | 85 | | 0.316483 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 47 1 2 | 18 103 | (-) 13686 | 0.009259 |
| 3 1 1 1 | 19 47 1 2 | 19 103 | (-) 13687 | 0.012213 |
| 3 1 1 1 | 20 47 1 2 | 20 103 | (-) 13688 | 0.008253 |
| 3 1 1 1 | 23 47 1 2 | 23 103 | (-) 13691 | 0.010587 |
| 3 1 1 1 | 17 47 2 2 | 48 103 | (-) 13716 | -0.007233 |
| 3 1 1 1 | 18 47 2 2 | 49 103 | (-) 13717 | 0.009787 |
| 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | 0.014239 |
| 3 1 1 1 | 20 47 2 2 | 51 103 | (-) 13719 | 0.008931 |
| 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | 0.012786 |
| 3 1 1 1 | 4 48 1 2 | 4 104 | (-) 13806 | -0.008343 |
| 3 1 1 1 | 6 48 1 2 | 6 104 | (-) 13808 | -0.010319 |
| 3 1 1 1 | 7 48 1 2 | 7 104 | (-) 13809 | 0.013427 |
| 3 1 1 1 | 8 48 1 2 | 8 104 | (-) 13810 | 0.010802 |
| 3 1 1 1 | 11 48 1 2 | 11 104 | (-) 13813 | 0.020392 |
| 3 1 1 1 | 13 48 1 2 | 13 104 | (-) 13815 | -0.007834 |
| 3 1 1 1 | 14 48 1 2 | 14 104 | (-) 13816 | -0.008064 |
| 3 1 1 1 | 15 48 1 2 | 15 104 | (-) 13817 | -0.009300 |
| 3 1 1 1 | 16 48 1 2 | 16 104 | (-) 13818 | -0.013044 |
| 3 1 1 1 | 18 48 1 2 | 18 104 | (-) 13820 | 0.015806 |
| 3 1 1 1 | 26 48 2 2 | 57 104 | (-) 13859 | 0.014900 |
| 3 1 1 1 | 27 48 2 2 | 58 104 | (-) 13860 | -0.019601 |
| 3 1 1 1 | 28 48 2 2 | 59 104 | (-) 13861 | -0.029491 |
| 3 1 1 1 | 29 48 2 2 | 60 104 | (-) 13862 | -0.016309 |
| 3 1 1 1 | 15 49 2 2 | 46 105 | (-) 13982 | 0.007614 |
| 3 1 1 1 | 16 49 2 2 | 47 105 | (-) 13983 | -0.009426 |
| 3 1 1 1 | 17 49 2 2 | 48 105 | (-) 13984 | -0.008838 |
| 3 1 1 1 | 20 49 2 2 | 51 105 | (-) 13987 | -0.015002 |
| 3 1 1 1 | 23 49 2 2 | 54 105 | (-) 13990 | 0.007015 |
| 3 1 1 1 | 25 49 2 2 | 56 105 | (-) 13992 | 0.010150 |
| 3 1 1 1 | 27 49 2 2 | 58 105 | (-) 13994 | -0.011921 |
| 3 1 1 1 | 2 50 1 2 | 2 106 | (-) 14072 | 0.013414 |
| 3 1 1 1 | 3 50 1 2 | 3 106 | (-) 14073 | -0.011997 |
| 3 1 1 1 | 8 50 1 2 | 8 106 | (-) 14078 | -0.007080 |
| 3 1 1 1 | 3 51 1 2 | 3 107 | (-) 14207 | 0.007806 |
| 3 1 1 1 | 4 51 1 2 | 4 107 | (-) 14208 | -0.010647 |
| 3 1 1 1 | 5 51 1 2 | 5 107 | (-) 14209 | -0.015171 |
| 3 1 1 1 | 6 51 1 2 | 6 107 | (-) 14210 | -0.009506 |
| 3 1 1 1 | 9 51 1 2 | 9 107 | (-) 14213 | -0.013830 |
| 3 1 1 1 | 11 51 1 2 | 11 107 | (-) 14215 | -0.007041 |
| 3 1 1 1 | 3 51 2 2 | 34 107 | (-) 14238 | 0.007903 |
| 3 1 1 1 | 4 51 2 2 | 35 107 | (-) 14239 | -0.011616 |
| 3 1 1 1 | 5 51 2 2 | 36 107 | (-) 14240 | -0.015707 |
| 3 1 1 1 | 6 51 2 2 | 37 107 | (-) 14241 | -0.010812 |
| 3 1 1 1 | 9 51 2 2 | 40 107 | (-) 14244 | -0.015728 |
| 3 1 1 1 | 11 51 2 2 | 42 107 | (-) 14246 | -0.008682 |
| 3 1 1 1 | 12 51 2 2 | 43 107 | (-) 14247 | 0.008604 |
| 3 1 1 1 | 28 53 1 2 | 28 109 | (+) 14500 | -0.009611 |
| 3 1 1 1 | 21 55 1 2 | 21 111 | (-) 14761 | -0.008873 |
| 3 1 1 1 | 22 55 1 2 | 22 111 | (-) 14762 | -0.012429 |
| 3 1 1 1 | 23 55 1 2 | 23 111 | (-) 14763 | -0.007730 |
| 3 1 1 1 | 26 55 1 2 | 26 111 | (-) 14766 | -0.012459 |
| 3 1 1 1 | 28 55 1 2 | 28 111 | (-) 14768 | -0.009192 |
| 4 1 2 1 | 1 48 1 2 | 63 104 | (-) 13865 | -0.025497 |
| 4 1 2 1 | 3 48 1 2 | 65 104 | (-) 13867 | -0.015670 |
| 4 1 2 1 | 4 48 1 2 | 66 104 | (-) 13868 | 0.012596 |
| 4 1 2 1 | 9 48 1 2 | 71 104 | (-) 13873 | 0.007256 |
| 4 1 2 1 | 6 54 1 2 | 68 110 | (+) 14674 | 0.011818 |
| 4 1 2 1 | 8 54 1 2 | 70 110 | (+) 14676 | 0.007741 |
| 4 1 2 1 | 15 54 1 2 | 77 110 | (-) 14683 | 0.009214 |
| 1 1 3 1 | 27 46 1 2 | 105 102 | (-) 13639 | -0.008054 |
| 1 1 3 1 | 7 47 1 2 | 85 103 | (-) 13753 | -0.007394 |
| 1 1 3 1 | 13 47 1 2 | 91 103 | (-) 13759 | 0.009126 |
| 1 1 3 1 | 10 48 1 2 | 88 104 | (-) 13890 | 0.015589 |
| 1 1 3 1 | 11 48 1 2 | 89 104 | (-) 13891 | -0.021637 |
| 1 1 3 1 | 12 48 1 2 | 90 104 | (-) 13892 | -0.031764 |
| 1 1 3 1 | 13 48 1 2 | 91 104 | (-) 13893 | -0.019050 |
| 1 1 3 1 | 16 48 1 2 | 94 104 | (-) 13896 | -0.029834 |
| 1 1 3 1 | 18 48 1 2 | 96 104 | (-) 13898 | -0.018737 |
| 1 1 3 1 | 19 48 1 2 | 97 104 | (-) 13899 | 0.015856 |
| 1 1 3 1 | 22 48 1 2 | 100 104 | (-) 13902 | -0.007739 |
| 1 1 3 1 | 24 48 1 2 | 102 104 | (-) 13904 | 0.009337 |
| 1 1 3 1 | 26 48 1 2 | 104 104 | (-) 13906 | 0.008623 |
| 1 1 3 1 | 19 49 1 2 | 97 105 | (-) 14033 | -0.011337 |
| 1 1 3 1 | 20 49 1 2 | 98 105 | (-) 14034 | 0.015237 |
| 1 1 3 1 | 21 49 1 2 | 99 105 | (-) 14035 | 0.021931 |
| 1 1 3 1 | 22 49 1 2 | 100 105 | (-) 14036 | 0.013011 |
| 1 1 3 1 | 25 49 1 2 | 103 105 | (-) 14039 | 0.019018 |
| 1 1 3 1 | 27 49 1 2 | 105 105 | (-) 14041 | 0.010974 |
| 1 1 3 1 | 28 49 1 2 | 106 105 | (-) 14042 | -0.009472 |
| 1 1 3 1 | 50 49 1 2 | 128 105 | (-) 14064 | -0.012155 |
| 1 1 3 1 | 51 49 1 2 | 129 105 | (-) 14065 | 0.016617 |
| 1 1 3 1 | 52 49 1 2 | 130 105 | (-) 14066 | 0.024583 |
| 1 1 3 1 | 53 49 1 2 | 131 105 | (-) 14067 | 0.014821 |
| 1 1 3 1 | 56 49 1 2 | 134 105 | (-) 14070 | 0.022669 |
| 1 1 3 1 | 4 50 1 2 | 82 106 | (+) 14152 | -0.007346 |
| 1 1 3 1 | 5 50 1 2 | 83 106 | (+) 14153 | 0.009124 |
| 1 1 3 1 | 13 50 1 2 | 91 106 | (-) 14161 | 0.010040 |
| 1 1 3 1 | 18 50 1 2 | 96 106 | (-) 14166 | -0.007215 |
| 1 1 3 1 | 20 50 1 2 | 98 106 | (-) 14168 | 0.008508 |
| 1 1 3 1 | 6 54 1 2 | 84 110 | (-) 14690 | 0.007044 |
| 1 1 3 1 | 46 54 1 2 | 124 110 | (-) 14730 | -0.007637 |
| 1 1 3 1 | 47 54 1 2 | 125 110 | (-) 14731 | -0.012595 |
| 1 1 3 1 | 51 54 1 2 | 129 110 | (-) 14735 | -0.010889 |
| 1 1 3 1 | 53 54 1 2 | 131 110 | (-) 14737 | -0.008222 |
| 1 1 3 1 | 30 55 1 2 | 108 111 | (+) 14848 | 0.009609 |
| 1 1 3 1 | 31 55 1 2 | 109 111 | (+) 14849 | -0.008946 |
| 3 2 1 2 | 26 10 1 1 | 26 122 | (+) 16240 | -0.011123 |
| 3 2 1 2 | 27 10 1 1 | 27 122 | (+) 16241 | 0.008721 |
| 1 2 3 2 | 15 3 1 1 | 93 115 | (+) 15369 | -0.007422 |
| 1 2 3 2 | 16 3 1 1 | 94 115 | (+) 15370 | 0.017977 |
| 1 2 3 2 | 17 3 1 1 | 95 115 | (+) 15371 | -0.013474 |
| 1 2 3 2 | 18 3 1 1 | 96 115 | (+) 15372 | 0.008598 |
| 1 2 3 2 | 21 3 1 1 | 99 115 | (+) 15375 | 0.007193 |
| 1 2 3 2 | 40 5 1 1 | 118 117 | (+) 15662 | 0.007212 |
| 1 2 3 2 | 42 8 1 1 | 120 120 | (+) 16066 | -0.007858 |
| 1 2 3 2 | 28 12 1 1 | 106 124 | (+) 16588 | 0.013489 |
| 1 2 3 2 | 29 12 1 1 | 107 124 | (+) 16589 | -0.010299 |
| 1 2 3 2 | 30 12 1 1 | 108 124 | (+) 16590 | 0.007225 |
| 4 1 1 2 | 15 32 2 1 | 31 94 | (+) 32089 | 0.012564 |
| 4 1 1 2 | 16 32 2 1 | 32 94 | (+) 32090 | -0.025617 |
| 4 1 1 2 | 3 38 1 1 | 3 100 | (+) 32625 | 0.009960 |
| 4 1 1 2 | 4 38 1 1 | 4 100 | (+) 32626 | -0.021748 |
| 4 1 1 2 | 5 38 1 1 | 5 100 | (+) 32627 | 0.016941 |
| 4 1 1 2 | 6 38 1 1 | 6 100 | (+) 32628 | -0.011360 |
| 4 1 1 2 | 9 38 1 1 | 9 100 | (+) 32631 | -0.008253 |
| 4 1 1 2 | 14 42 2 1 | 30 104 | (+) 33028 | 0.010320 |
| 4 1 1 2 | 15 42 2 1 | 31 104 | (+) 33029 | -0.008017 |
| 3 1 2 2 | 14 29 1 1 | 46 91 | (+) 31822 | 0.013430 |
| 3 1 2 2 | 15 29 1 1 | 47 91 | (+) 31823 | -0.010881 |
| 3 1 2 2 | 1 32 1 1 | 33 94 | (+) 32091 | 0.020550 |
| 3 1 2 2 | 2 32 1 1 | 34 94 | (+) 32092 | -0.012029 |
| 3 1 2 2 | 5 32 1 1 | 37 94 | (+) 32095 | -0.008785 |
| 2 1 3 2 | 22 30 1 1 | 85 92 | (+) 31955 | 0.009020 |
| 2 1 3 2 | 23 30 1 1 | 86 92 | (+) 31956 | -0.018131 |
| 2 1 3 2 | 24 30 1 1 | 87 92 | (+) 31957 | 0.014357 |
| 2 1 3 2 | 25 30 1 1 | 88 92 | (+) 31958 | -0.009840 |
| 2 1 3 2 | 8 33 1 1 | 71 95 | (+) 32223 | 0.007825 |
| 2 1 3 2 | 9 33 1 1 | 72 95 | (+) 32224 | -0.014614 |
| 2 1 3 2 | 10 33 1 1 | 73 95 | (+) 32225 | 0.011907 |
| 2 1 3 2 | 11 33 1 1 | 74 95 | (+) 32226 | -0.008718 |
| 2 1 3 2 | 21 40 1 1 | 84 102 | (+) 32894 | -0.013436 |
| 2 1 3 2 | 22 40 1 1 | 85 102 | (+) 32895 | 0.009457 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.196916
Printed all double excitations greater than 0.006997
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= 0.324879
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.245774 6.687859
2 0.322801 8.783871
3 0.324868 8.840110
Converged root to diff. 0.000010 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -106.978107815868327
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6879 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7184 %
Double Excitation Contribution (+/-): 0.9529 % / 2.3287 %
||T1||/||T2|| : 5.4289
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 | | 0.811188 |
| 1 3 | 2 1 | 80 | | 0.379938 |
| 1 3 | 3 1 | 81 | | 0.274248 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 47 1 2 | 19 103 | (-) 13687 | -0.037765 |
| 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | -0.041539 |
| 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | -0.039012 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9393
Printed all single excitations greater than 0.196691
Printed all double excitations greater than 0.036230
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7839 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8114 %
Double Excitation Contribution (+/-): 1.0054 % / 2.1832 %
||T1||/||T2|| : 5.5101
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 | | -0.753829 |
| 3 1 | 2 2 | 33 | | 0.532878 |
| 3 1 | 3 2 | 34 | | 0.250464 |
| 3 1 | 4 2 | 35 | | 0.200418 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 41 2 1 | 41 41 | (-) 5401 | 0.009145 |
| 3 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | -0.007811 |
| 3 1 1 1 | 16 41 2 1 | 47 41 | (-) 5407 | -0.011526 |
| 3 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | 0.007320 |
| 3 1 1 1 | 26 41 2 1 | 57 41 | (-) 5417 | -0.007347 |
| 3 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | -0.007548 |
| 3 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | -0.018233 |
| 3 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | 0.024619 |
| 3 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.034958 |
| 3 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | 0.021097 |
| 3 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.031184 |
| 3 1 1 1 | 21 42 1 1 | 21 42 | (-) 5515 | 0.015938 |
| 3 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | -0.014822 |
| 3 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | -0.010154 |
| 3 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | -0.017457 |
| 3 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | -0.011814 |
| 3 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | 0.024103 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | -0.028185 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.034764 |
| 3 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | -0.016115 |
| 3 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | 0.020974 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.026938 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.031332 |
| 3 1 1 1 | 21 42 2 1 | 52 42 | (+) 5546 | -0.013929 |
| 3 1 1 1 | 21 42 2 1 | 52 42 | (-) 5546 | 0.015950 |
| 3 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | 0.012961 |
| 3 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | -0.014887 |
| 3 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | 0.008129 |
| 3 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | -0.010260 |
| 3 1 1 1 | 2 43 1 1 | 2 43 | (-) 5630 | -0.009335 |
| 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.010493 |
| 3 1 1 1 | 4 43 1 1 | 4 43 | (-) 5632 | 0.011446 |
| 3 1 1 1 | 7 43 1 1 | 7 43 | (-) 5635 | 0.018498 |
| 3 1 1 1 | 10 43 1 1 | 10 43 | (-) 5638 | -0.010802 |
| 3 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | -0.013896 |
| 3 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | 0.017362 |
| 3 1 1 1 | 24 43 1 1 | 24 43 | (-) 5652 | 0.007685 |
| 3 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | 0.012232 |
| 3 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | -0.017000 |
| 3 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | -0.023185 |
| 3 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | -0.015325 |
| 3 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.021490 |
| 3 1 1 1 | 30 43 2 1 | 61 43 | (-) 5689 | -0.009662 |
| 3 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | 0.010546 |
| 3 1 1 1 | 16 44 2 1 | 47 44 | (-) 5809 | 0.007985 |
| 3 1 1 1 | 23 44 2 1 | 54 44 | (-) 5816 | 0.007386 |
| 3 1 1 1 | 1 46 1 1 | 1 46 | (-) 6031 | -0.007234 |
| 3 1 1 1 | 5 46 1 1 | 5 46 | (-) 6035 | -0.007311 |
| 3 1 1 1 | 5 46 2 1 | 36 46 | (-) 6066 | -0.007305 |
| 4 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | 0.007517 |
| 1 1 3 1 | 13 41 1 1 | 91 41 | (-) 5451 | 0.007251 |
| 1 1 3 1 | 15 41 1 1 | 93 41 | (-) 5453 | 0.007991 |
| 1 1 3 1 | 16 41 1 1 | 94 41 | (-) 5454 | 0.011598 |
| 1 1 3 1 | 18 41 1 1 | 96 41 | (-) 5456 | 0.014099 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | -0.016640 |
| 1 1 3 1 | 20 41 1 1 | 98 41 | (-) 5458 | -0.016006 |
| 1 1 3 1 | 21 41 1 1 | 99 41 | (-) 5459 | 0.008626 |
| 1 1 3 1 | 23 41 1 1 | 101 41 | (-) 5461 | -0.027719 |
| 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | 0.010934 |
| 1 1 3 1 | 26 41 1 1 | 104 41 | (-) 5464 | 0.013942 |
| 1 1 3 1 | 27 41 1 1 | 105 41 | (-) 5465 | 0.009206 |
| 1 1 3 1 | 28 41 1 1 | 106 41 | (-) 5466 | 0.019479 |
| 1 1 3 1 | 30 41 1 1 | 108 41 | (-) 5468 | -0.024600 |
| 1 1 3 1 | 40 41 1 1 | 118 41 | (-) 5478 | -0.010410 |
| 1 1 3 1 | 9 42 1 1 | 87 42 | (-) 5581 | 0.007836 |
| 1 1 3 1 | 56 42 1 1 | 134 42 | (-) 5628 | -0.007921 |
| 1 1 3 1 | 6 43 1 1 | 84 43 | (-) 5712 | 0.011032 |
| 1 1 3 1 | 7 43 1 1 | 85 43 | (-) 5713 | -0.016293 |
| 1 1 3 1 | 8 43 1 1 | 86 43 | (+) 5714 | 0.015596 |
| 1 1 3 1 | 8 43 1 1 | 86 43 | (-) 5714 | -0.022777 |
| 1 1 3 1 | 9 43 1 1 | 87 43 | (+) 5715 | 0.009020 |
| 1 1 3 1 | 9 43 1 1 | 87 43 | (-) 5715 | -0.015262 |
| 1 1 3 1 | 12 43 1 1 | 90 43 | (+) 5718 | 0.018237 |
| 1 1 3 1 | 12 43 1 1 | 90 43 | (-) 5718 | -0.021624 |
| 1 1 3 1 | 14 43 1 1 | 92 43 | (+) 5720 | 0.008181 |
| 1 1 3 1 | 14 43 1 1 | 92 43 | (-) 5720 | -0.009542 |
| 1 1 3 1 | 15 43 1 1 | 93 43 | (+) 5721 | -0.009271 |
| 1 1 3 1 | 15 43 1 1 | 93 43 | (-) 5721 | 0.010654 |
| 1 1 3 1 | 20 43 1 1 | 98 43 | (-) 5726 | 0.007670 |
| 1 1 3 1 | 17 44 1 1 | 95 44 | (-) 5857 | -0.009369 |
| 1 1 3 1 | 21 44 1 1 | 99 44 | (-) 5861 | -0.008788 |
| 1 1 3 1 | 48 44 1 1 | 126 44 | (-) 5888 | -0.008558 |
| 1 1 3 1 | 52 44 1 1 | 130 44 | (-) 5892 | -0.008768 |
| 4 2 1 1 | 2 16 1 2 | 2 47 | (+) 27642 | 0.027216 |
| 4 2 1 1 | 4 16 1 2 | 4 47 | (+) 27644 | 0.013795 |
| 4 2 1 1 | 5 16 1 2 | 5 47 | (+) 27645 | -0.012930 |
| 4 2 1 1 | 10 16 1 2 | 10 47 | (+) 27650 | -0.007892 |
| 3 2 2 1 | 4 17 1 2 | 36 48 | (+) 27770 | 0.011518 |
| 3 2 2 1 | 5 17 1 2 | 37 48 | (+) 27771 | -0.015987 |
| 3 2 2 1 | 6 17 1 2 | 38 48 | (+) 27772 | -0.021172 |
| 3 2 2 1 | 7 17 1 2 | 39 48 | (+) 27773 | -0.014309 |
| 3 2 2 1 | 10 17 1 2 | 42 48 | (+) 27776 | -0.018683 |
| 3 2 2 1 | 12 17 1 2 | 44 48 | (+) 27778 | -0.008064 |
| 3 2 2 1 | 13 17 1 2 | 45 48 | (+) 27779 | 0.009234 |
| 2 2 3 1 | 27 15 1 2 | 90 46 | (+) 27636 | -0.017356 |
| 2 2 3 1 | 28 15 1 2 | 91 46 | (+) 27637 | 0.023293 |
| 2 2 3 1 | 29 15 1 2 | 92 46 | (+) 27638 | 0.032302 |
| 2 2 3 1 | 30 15 1 2 | 93 46 | (+) 27639 | 0.019638 |
| 2 2 3 1 | 15 18 1 2 | 78 49 | (+) 27906 | -0.008227 |
| 2 2 3 1 | 19 18 1 2 | 82 49 | (+) 27910 | -0.007408 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.196786
Printed all double excitations greater than 0.007143
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.8401 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9402 %
Double Excitation Contribution (+/-): 0.8857 % / 2.1740 %
||T1||/||T2|| : 5.6287
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 | | -0.252990 |
| 1 3 | 2 1 | 80 | | 0.650859 |
| 1 3 | 3 1 | 81 | | -0.477831 |
| 1 3 | 4 1 | 82 | | 0.349224 |
| 1 3 | 7 1 | 85 | | 0.316484 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 47 1 2 | 18 103 | (-) 13686 | 0.009258 |
| 3 1 1 1 | 19 47 1 2 | 19 103 | (-) 13687 | 0.012213 |
| 3 1 1 1 | 20 47 1 2 | 20 103 | (-) 13688 | 0.008253 |
| 3 1 1 1 | 23 47 1 2 | 23 103 | (-) 13691 | 0.010587 |
| 3 1 1 1 | 17 47 2 2 | 48 103 | (-) 13716 | -0.007233 |
| 3 1 1 1 | 18 47 2 2 | 49 103 | (-) 13717 | 0.009787 |
| 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | 0.014239 |
| 3 1 1 1 | 20 47 2 2 | 51 103 | (-) 13719 | 0.008930 |
| 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | 0.012786 |
| 3 1 1 1 | 4 48 1 2 | 4 104 | (-) 13806 | -0.008343 |
| 3 1 1 1 | 6 48 1 2 | 6 104 | (-) 13808 | -0.010320 |
| 3 1 1 1 | 7 48 1 2 | 7 104 | (-) 13809 | 0.013427 |
| 3 1 1 1 | 8 48 1 2 | 8 104 | (-) 13810 | 0.010802 |
| 3 1 1 1 | 11 48 1 2 | 11 104 | (-) 13813 | 0.020392 |
| 3 1 1 1 | 13 48 1 2 | 13 104 | (-) 13815 | -0.007834 |
| 3 1 1 1 | 14 48 1 2 | 14 104 | (-) 13816 | -0.008064 |
| 3 1 1 1 | 15 48 1 2 | 15 104 | (-) 13817 | -0.009300 |
| 3 1 1 1 | 16 48 1 2 | 16 104 | (-) 13818 | -0.013044 |
| 3 1 1 1 | 18 48 1 2 | 18 104 | (-) 13820 | 0.015806 |
| 3 1 1 1 | 26 48 2 2 | 57 104 | (-) 13859 | 0.014900 |
| 3 1 1 1 | 27 48 2 2 | 58 104 | (-) 13860 | -0.019601 |
| 3 1 1 1 | 28 48 2 2 | 59 104 | (-) 13861 | -0.029492 |
| 3 1 1 1 | 29 48 2 2 | 60 104 | (-) 13862 | -0.016309 |
| 3 1 1 1 | 15 49 2 2 | 46 105 | (-) 13982 | 0.007614 |
| 3 1 1 1 | 16 49 2 2 | 47 105 | (-) 13983 | -0.009426 |
| 3 1 1 1 | 17 49 2 2 | 48 105 | (-) 13984 | -0.008838 |
| 3 1 1 1 | 20 49 2 2 | 51 105 | (-) 13987 | -0.015002 |
| 3 1 1 1 | 23 49 2 2 | 54 105 | (-) 13990 | 0.007015 |
| 3 1 1 1 | 25 49 2 2 | 56 105 | (-) 13992 | 0.010150 |
| 3 1 1 1 | 27 49 2 2 | 58 105 | (-) 13994 | -0.011920 |
| 3 1 1 1 | 2 50 1 2 | 2 106 | (-) 14072 | 0.013414 |
| 3 1 1 1 | 3 50 1 2 | 3 106 | (-) 14073 | -0.011996 |
| 3 1 1 1 | 8 50 1 2 | 8 106 | (-) 14078 | -0.007080 |
| 3 1 1 1 | 3 51 1 2 | 3 107 | (-) 14207 | 0.007806 |
| 3 1 1 1 | 4 51 1 2 | 4 107 | (-) 14208 | -0.010647 |
| 3 1 1 1 | 5 51 1 2 | 5 107 | (-) 14209 | -0.015171 |
| 3 1 1 1 | 6 51 1 2 | 6 107 | (-) 14210 | -0.009506 |
| 3 1 1 1 | 9 51 1 2 | 9 107 | (-) 14213 | -0.013830 |
| 3 1 1 1 | 11 51 1 2 | 11 107 | (-) 14215 | -0.007041 |
| 3 1 1 1 | 3 51 2 2 | 34 107 | (-) 14238 | 0.007903 |
| 3 1 1 1 | 4 51 2 2 | 35 107 | (-) 14239 | -0.011616 |
| 3 1 1 1 | 5 51 2 2 | 36 107 | (-) 14240 | -0.015707 |
| 3 1 1 1 | 6 51 2 2 | 37 107 | (-) 14241 | -0.010812 |
| 3 1 1 1 | 9 51 2 2 | 40 107 | (-) 14244 | -0.015728 |
| 3 1 1 1 | 11 51 2 2 | 42 107 | (-) 14246 | -0.008682 |
| 3 1 1 1 | 12 51 2 2 | 43 107 | (-) 14247 | 0.008604 |
| 3 1 1 1 | 28 53 1 2 | 28 109 | (+) 14500 | -0.009611 |
| 3 1 1 1 | 21 55 1 2 | 21 111 | (-) 14761 | -0.008873 |
| 3 1 1 1 | 22 55 1 2 | 22 111 | (-) 14762 | -0.012429 |
| 3 1 1 1 | 23 55 1 2 | 23 111 | (-) 14763 | -0.007730 |
| 3 1 1 1 | 26 55 1 2 | 26 111 | (-) 14766 | -0.012459 |
| 3 1 1 1 | 28 55 1 2 | 28 111 | (-) 14768 | -0.009192 |
| 4 1 2 1 | 1 48 1 2 | 63 104 | (-) 13865 | -0.025497 |
| 4 1 2 1 | 3 48 1 2 | 65 104 | (-) 13867 | -0.015670 |
| 4 1 2 1 | 4 48 1 2 | 66 104 | (-) 13868 | 0.012596 |
| 4 1 2 1 | 9 48 1 2 | 71 104 | (-) 13873 | 0.007256 |
| 4 1 2 1 | 6 54 1 2 | 68 110 | (+) 14674 | 0.011818 |
| 4 1 2 1 | 8 54 1 2 | 70 110 | (+) 14676 | 0.007741 |
| 4 1 2 1 | 15 54 1 2 | 77 110 | (-) 14683 | 0.009214 |
| 1 1 3 1 | 27 46 1 2 | 105 102 | (-) 13639 | -0.008054 |
| 1 1 3 1 | 7 47 1 2 | 85 103 | (-) 13753 | -0.007394 |
| 1 1 3 1 | 13 47 1 2 | 91 103 | (-) 13759 | 0.009126 |
| 1 1 3 1 | 10 48 1 2 | 88 104 | (-) 13890 | 0.015589 |
| 1 1 3 1 | 11 48 1 2 | 89 104 | (-) 13891 | -0.021637 |
| 1 1 3 1 | 12 48 1 2 | 90 104 | (-) 13892 | -0.031765 |
| 1 1 3 1 | 13 48 1 2 | 91 104 | (-) 13893 | -0.019050 |
| 1 1 3 1 | 16 48 1 2 | 94 104 | (-) 13896 | -0.029834 |
| 1 1 3 1 | 18 48 1 2 | 96 104 | (-) 13898 | -0.018737 |
| 1 1 3 1 | 19 48 1 2 | 97 104 | (-) 13899 | 0.015856 |
| 1 1 3 1 | 22 48 1 2 | 100 104 | (-) 13902 | -0.007739 |
| 1 1 3 1 | 24 48 1 2 | 102 104 | (-) 13904 | 0.009337 |
| 1 1 3 1 | 26 48 1 2 | 104 104 | (-) 13906 | 0.008623 |
| 1 1 3 1 | 19 49 1 2 | 97 105 | (-) 14033 | -0.011337 |
| 1 1 3 1 | 20 49 1 2 | 98 105 | (-) 14034 | 0.015237 |
| 1 1 3 1 | 21 49 1 2 | 99 105 | (-) 14035 | 0.021931 |
| 1 1 3 1 | 22 49 1 2 | 100 105 | (-) 14036 | 0.013011 |
| 1 1 3 1 | 25 49 1 2 | 103 105 | (-) 14039 | 0.019018 |
| 1 1 3 1 | 27 49 1 2 | 105 105 | (-) 14041 | 0.010974 |
| 1 1 3 1 | 28 49 1 2 | 106 105 | (-) 14042 | -0.009472 |
| 1 1 3 1 | 50 49 1 2 | 128 105 | (-) 14064 | -0.012155 |
| 1 1 3 1 | 51 49 1 2 | 129 105 | (-) 14065 | 0.016617 |
| 1 1 3 1 | 52 49 1 2 | 130 105 | (-) 14066 | 0.024583 |
| 1 1 3 1 | 53 49 1 2 | 131 105 | (-) 14067 | 0.014821 |
| 1 1 3 1 | 56 49 1 2 | 134 105 | (-) 14070 | 0.022669 |
| 1 1 3 1 | 4 50 1 2 | 82 106 | (+) 14152 | -0.007346 |
| 1 1 3 1 | 5 50 1 2 | 83 106 | (+) 14153 | 0.009124 |
| 1 1 3 1 | 13 50 1 2 | 91 106 | (-) 14161 | 0.010040 |
| 1 1 3 1 | 18 50 1 2 | 96 106 | (-) 14166 | -0.007215 |
| 1 1 3 1 | 20 50 1 2 | 98 106 | (-) 14168 | 0.008508 |
| 1 1 3 1 | 6 54 1 2 | 84 110 | (-) 14690 | 0.007044 |
| 1 1 3 1 | 46 54 1 2 | 124 110 | (-) 14730 | -0.007637 |
| 1 1 3 1 | 47 54 1 2 | 125 110 | (-) 14731 | -0.012595 |
| 1 1 3 1 | 51 54 1 2 | 129 110 | (-) 14735 | -0.010889 |
| 1 1 3 1 | 53 54 1 2 | 131 110 | (-) 14737 | -0.008222 |
| 1 1 3 1 | 30 55 1 2 | 108 111 | (+) 14848 | 0.009609 |
| 1 1 3 1 | 31 55 1 2 | 109 111 | (+) 14849 | -0.008946 |
| 3 2 1 2 | 26 10 1 1 | 26 122 | (+) 16240 | -0.011123 |
| 3 2 1 2 | 27 10 1 1 | 27 122 | (+) 16241 | 0.008721 |
| 1 2 3 2 | 15 3 1 1 | 93 115 | (+) 15369 | -0.007422 |
| 1 2 3 2 | 16 3 1 1 | 94 115 | (+) 15370 | 0.017978 |
| 1 2 3 2 | 17 3 1 1 | 95 115 | (+) 15371 | -0.013474 |
| 1 2 3 2 | 18 3 1 1 | 96 115 | (+) 15372 | 0.008598 |
| 1 2 3 2 | 21 3 1 1 | 99 115 | (+) 15375 | 0.007193 |
| 1 2 3 2 | 40 5 1 1 | 118 117 | (+) 15662 | 0.007212 |
| 1 2 3 2 | 42 8 1 1 | 120 120 | (+) 16066 | -0.007858 |
| 1 2 3 2 | 28 12 1 1 | 106 124 | (+) 16588 | 0.013489 |
| 1 2 3 2 | 29 12 1 1 | 107 124 | (+) 16589 | -0.010298 |
| 1 2 3 2 | 30 12 1 1 | 108 124 | (+) 16590 | 0.007225 |
| 4 1 1 2 | 15 32 2 1 | 31 94 | (+) 32089 | 0.012563 |
| 4 1 1 2 | 16 32 2 1 | 32 94 | (+) 32090 | -0.025617 |
| 4 1 1 2 | 3 38 1 1 | 3 100 | (+) 32625 | 0.009960 |
| 4 1 1 2 | 4 38 1 1 | 4 100 | (+) 32626 | -0.021748 |
| 4 1 1 2 | 5 38 1 1 | 5 100 | (+) 32627 | 0.016941 |
| 4 1 1 2 | 6 38 1 1 | 6 100 | (+) 32628 | -0.011360 |
| 4 1 1 2 | 9 38 1 1 | 9 100 | (+) 32631 | -0.008253 |
| 4 1 1 2 | 14 42 2 1 | 30 104 | (+) 33028 | 0.010320 |
| 4 1 1 2 | 15 42 2 1 | 31 104 | (+) 33029 | -0.008017 |
| 3 1 2 2 | 14 29 1 1 | 46 91 | (+) 31822 | 0.013430 |
| 3 1 2 2 | 15 29 1 1 | 47 91 | (+) 31823 | -0.010881 |
| 3 1 2 2 | 1 32 1 1 | 33 94 | (+) 32091 | 0.020550 |
| 3 1 2 2 | 2 32 1 1 | 34 94 | (+) 32092 | -0.012029 |
| 3 1 2 2 | 5 32 1 1 | 37 94 | (+) 32095 | -0.008785 |
| 2 1 3 2 | 22 30 1 1 | 85 92 | (+) 31955 | 0.009020 |
| 2 1 3 2 | 23 30 1 1 | 86 92 | (+) 31956 | -0.018131 |
| 2 1 3 2 | 24 30 1 1 | 87 92 | (+) 31957 | 0.014357 |
| 2 1 3 2 | 25 30 1 1 | 88 92 | (+) 31958 | -0.009840 |
| 2 1 3 2 | 8 33 1 1 | 71 95 | (+) 32223 | 0.007825 |
| 2 1 3 2 | 9 33 1 1 | 72 95 | (+) 32224 | -0.014614 |
| 2 1 3 2 | 10 33 1 1 | 73 95 | (+) 32225 | 0.011907 |
| 2 1 3 2 | 11 33 1 1 | 74 95 | (+) 32226 | -0.008718 |
| 2 1 3 2 | 21 40 1 1 | 84 102 | (+) 32894 | -0.013436 |
| 2 1 3 2 | 22 40 1 1 | 85 102 | (+) 32895 | 0.009457 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.196916
Printed all double excitations greater than 0.006997
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= 0.322801
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.245796 6.688461
2 0.322823 8.784461
Converged root to diff. -0.000022 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -106.980152889079704
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6885 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7231 %
Double Excitation Contribution (+/-): 0.9513 % / 2.3256 %
||T1||/||T2|| : 5.4329
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 | | 0.811215 |
| 1 3 | 2 1 | 80 | | 0.379949 |
| 1 3 | 3 1 | 81 | | 0.274254 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 47 1 2 | 19 103 | (-) 13687 | -0.037726 |
| 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | -0.041502 |
| 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | -0.038993 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9393
Printed all single excitations greater than 0.196696
Printed all double excitations greater than 0.036205
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7845 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8157 %
Double Excitation Contribution (+/-): 1.0039 % / 2.1805 %
||T1||/||T2|| : 5.5140
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 | | -0.753864 |
| 3 1 | 2 2 | 33 | | 0.532883 |
| 3 1 | 3 2 | 34 | | 0.250457 |
| 3 1 | 4 2 | 35 | | 0.200395 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 41 2 1 | 41 41 | (-) 5401 | 0.009140 |
| 3 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | -0.007808 |
| 3 1 1 1 | 16 41 2 1 | 47 41 | (-) 5407 | -0.011523 |
| 3 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | 0.007320 |
| 3 1 1 1 | 26 41 2 1 | 57 41 | (-) 5417 | -0.007347 |
| 3 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | -0.007547 |
| 3 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | -0.018207 |
| 3 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | 0.024589 |
| 3 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.034920 |
| 3 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | 0.021078 |
| 3 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.031167 |
| 3 1 1 1 | 21 42 1 1 | 21 42 | (-) 5515 | 0.015933 |
| 3 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | -0.014819 |
| 3 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | -0.010153 |
| 3 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | -0.017431 |
| 3 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | -0.011798 |
| 3 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | 0.024073 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | -0.028150 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.034726 |
| 3 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | -0.016100 |
| 3 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | 0.020955 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.026922 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.031313 |
| 3 1 1 1 | 21 42 2 1 | 52 42 | (+) 5546 | -0.013924 |
| 3 1 1 1 | 21 42 2 1 | 52 42 | (-) 5546 | 0.015944 |
| 3 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | 0.012958 |
| 3 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | -0.014883 |
| 3 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | 0.008130 |
| 3 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | -0.010259 |
| 3 1 1 1 | 2 43 1 1 | 2 43 | (-) 5630 | -0.009328 |
| 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.010485 |
| 3 1 1 1 | 4 43 1 1 | 4 43 | (-) 5632 | 0.011440 |
| 3 1 1 1 | 7 43 1 1 | 7 43 | (-) 5635 | 0.018488 |
| 3 1 1 1 | 10 43 1 1 | 10 43 | (-) 5638 | -0.010797 |
| 3 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | -0.013893 |
| 3 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | 0.017359 |
| 3 1 1 1 | 24 43 1 1 | 24 43 | (-) 5652 | 0.007685 |
| 3 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | 0.012218 |
| 3 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | -0.016983 |
| 3 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | -0.023166 |
| 3 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | -0.015313 |
| 3 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.021481 |
| 3 1 1 1 | 30 43 2 1 | 61 43 | (-) 5689 | -0.009660 |
| 3 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | 0.010545 |
| 3 1 1 1 | 16 44 2 1 | 47 44 | (-) 5809 | 0.007983 |
| 3 1 1 1 | 23 44 2 1 | 54 44 | (-) 5816 | 0.007386 |
| 3 1 1 1 | 1 46 1 1 | 1 46 | (-) 6031 | -0.007230 |
| 3 1 1 1 | 5 46 1 1 | 5 46 | (-) 6035 | -0.007307 |
| 3 1 1 1 | 5 46 2 1 | 36 46 | (-) 6066 | -0.007301 |
| 4 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | 0.007517 |
| 1 1 3 1 | 13 41 1 1 | 91 41 | (-) 5451 | 0.007242 |
| 1 1 3 1 | 15 41 1 1 | 93 41 | (-) 5453 | 0.007980 |
| 1 1 3 1 | 16 41 1 1 | 94 41 | (-) 5454 | 0.011587 |
| 1 1 3 1 | 18 41 1 1 | 96 41 | (-) 5456 | 0.014082 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | -0.016623 |
| 1 1 3 1 | 20 41 1 1 | 98 41 | (-) 5458 | -0.015993 |
| 1 1 3 1 | 21 41 1 1 | 99 41 | (-) 5459 | 0.008620 |
| 1 1 3 1 | 23 41 1 1 | 101 41 | (-) 5461 | -0.027702 |
| 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | 0.010927 |
| 1 1 3 1 | 26 41 1 1 | 104 41 | (-) 5464 | 0.013936 |
| 1 1 3 1 | 27 41 1 1 | 105 41 | (-) 5465 | 0.009204 |
| 1 1 3 1 | 28 41 1 1 | 106 41 | (-) 5466 | 0.019471 |
| 1 1 3 1 | 30 41 1 1 | 108 41 | (-) 5468 | -0.024594 |
| 1 1 3 1 | 40 41 1 1 | 118 41 | (-) 5478 | -0.010409 |
| 1 1 3 1 | 9 42 1 1 | 87 42 | (-) 5581 | 0.007835 |
| 1 1 3 1 | 56 42 1 1 | 134 42 | (-) 5628 | -0.007912 |
| 1 1 3 1 | 6 43 1 1 | 84 43 | (-) 5712 | 0.011018 |
| 1 1 3 1 | 7 43 1 1 | 85 43 | (-) 5713 | -0.016276 |
| 1 1 3 1 | 8 43 1 1 | 86 43 | (+) 5714 | 0.015580 |
| 1 1 3 1 | 8 43 1 1 | 86 43 | (-) 5714 | -0.022757 |
| 1 1 3 1 | 9 43 1 1 | 87 43 | (+) 5715 | 0.009013 |
| 1 1 3 1 | 9 43 1 1 | 87 43 | (-) 5715 | -0.015250 |
| 1 1 3 1 | 12 43 1 1 | 90 43 | (+) 5718 | 0.018228 |
| 1 1 3 1 | 12 43 1 1 | 90 43 | (-) 5718 | -0.021614 |
| 1 1 3 1 | 14 43 1 1 | 92 43 | (+) 5720 | 0.008180 |
| 1 1 3 1 | 14 43 1 1 | 92 43 | (-) 5720 | -0.009540 |
| 1 1 3 1 | 15 43 1 1 | 93 43 | (+) 5721 | -0.009269 |
| 1 1 3 1 | 15 43 1 1 | 93 43 | (-) 5721 | 0.010651 |
| 1 1 3 1 | 20 43 1 1 | 98 43 | (-) 5726 | 0.007669 |
| 1 1 3 1 | 17 44 1 1 | 95 44 | (-) 5857 | -0.009365 |
| 1 1 3 1 | 21 44 1 1 | 99 44 | (-) 5861 | -0.008786 |
| 1 1 3 1 | 48 44 1 1 | 126 44 | (-) 5888 | -0.008554 |
| 1 1 3 1 | 52 44 1 1 | 130 44 | (-) 5892 | -0.008766 |
| 4 2 1 1 | 2 16 1 2 | 2 47 | (+) 27642 | 0.027199 |
| 4 2 1 1 | 4 16 1 2 | 4 47 | (+) 27644 | 0.013790 |
| 4 2 1 1 | 5 16 1 2 | 5 47 | (+) 27645 | -0.012927 |
| 4 2 1 1 | 10 16 1 2 | 10 47 | (+) 27650 | -0.007892 |
| 3 2 2 1 | 4 17 1 2 | 36 48 | (+) 27770 | 0.011504 |
| 3 2 2 1 | 5 17 1 2 | 37 48 | (+) 27771 | -0.015969 |
| 3 2 2 1 | 6 17 1 2 | 38 48 | (+) 27772 | -0.021152 |
| 3 2 2 1 | 7 17 1 2 | 39 48 | (+) 27773 | -0.014296 |
| 3 2 2 1 | 10 17 1 2 | 42 48 | (+) 27776 | -0.018673 |
| 3 2 2 1 | 12 17 1 2 | 44 48 | (+) 27778 | -0.008062 |
| 3 2 2 1 | 13 17 1 2 | 45 48 | (+) 27779 | 0.009232 |
| 2 2 3 1 | 27 15 1 2 | 90 46 | (+) 27636 | -0.017330 |
| 2 2 3 1 | 28 15 1 2 | 91 46 | (+) 27637 | 0.023263 |
| 2 2 3 1 | 29 15 1 2 | 92 46 | (+) 27638 | 0.032263 |
| 2 2 3 1 | 30 15 1 2 | 93 46 | (+) 27639 | 0.019619 |
| 2 2 3 1 | 15 18 1 2 | 78 49 | (+) 27906 | -0.008223 |
| 2 2 3 1 | 19 18 1 2 | 82 49 | (+) 27910 | -0.007406 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.196790
Printed all double excitations greater than 0.007138
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.245796
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.245893 6.691088
Converged root to diff. -0.000097 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -107.057082933675858
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6911 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8344 %
Double Excitation Contribution (+/-): 0.9122 % / 2.2534 %
||T1||/||T2|| : 5.5308
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 | | 0.811512 |
| 1 3 | 2 1 | 80 | | 0.380408 |
| 1 3 | 3 1 | 81 | | 0.274165 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 47 1 2 | 19 103 | (-) 13687 | -0.036723 |
| 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | -0.040606 |
| 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | -0.038553 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9396
Printed all single excitations greater than 0.196809
Printed all double excitations greater than 0.035584
*******************************************************************************
--------------------------
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= 0.384054
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3090468968 8.4095938487
2 0.3103985645 8.4463745970
3 0.3821743064 10.3994918878
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.993929000766457
@@ 4 2 -106.992577333095070
@@ 4 3 -106.920801591158266
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4096 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2153 %
Double Excitation Contribution : 8.7847 %
||T1||/||T2|| : 3.2223
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 | | 0.529789 |
| 2 3 | 2 1 | 65 | | -0.357114 |
| 3 2 | 1 1 | 33 | | 0.529789 |
| 3 2 | 2 1 | 34 | | -0.357114 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 13 4 2 2 | 29 60 | 23531 | 0.012472 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | -0.026294 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.018609 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.025527 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.035400 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.023424 |
| 4 1 1 1 | 15 9 1 2 | 15 65 | 23987 | -0.015633 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | -0.014487 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | -0.014744 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.027784 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.037963 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.054731 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.033888 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | 0.050604 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.028517 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.026692 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | 0.012971 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.016180 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.013003 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.033525 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | -0.017111 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.018078 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.018449 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.024445 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.032019 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.021655 |
| 3 1 2 1 | 14 9 1 2 | 46 65 | 24018 | -0.014367 |
| 3 1 2 1 | 18 9 1 2 | 50 65 | 24022 | -0.012618 |
| 2 1 3 1 | 19 4 1 2 | 82 60 | 23584 | 0.015139 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | 0.017378 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.020135 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | -0.019947 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | -0.032879 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | 0.011879 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | 23594 | 0.016209 |
| 2 1 3 1 | 30 4 1 2 | 93 60 | 23595 | 0.011941 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.022412 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.026861 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.035705 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.049746 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.030498 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | 0.043363 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.023008 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.021429 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | -0.012932 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | 23762 | 0.014035 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | 0.020668 |
| 2 1 3 1 | 15 6 1 2 | 78 62 | 23768 | -0.012536 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.015431 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | 0.017738 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.028895 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | -0.013088 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.014758 |
| 4 2 1 2 | 8 6 2 1 | 24 118 | 28978 | 0.015139 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | 0.017378 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.020135 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | -0.019948 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | -0.032879 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.027784 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.037963 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.054731 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.033888 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | 0.050604 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.028517 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.026692 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | 0.012971 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | -0.016180 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.013003 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | 29156 | 0.014035 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | 0.020668 |
| 4 2 1 2 | 4 8 2 1 | 20 120 | 29162 | -0.012536 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | -0.015431 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | 0.017738 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.025527 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.035400 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.023424 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.033525 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | -0.017111 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | 0.018078 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | 0.011879 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | 28988 | 0.016209 |
| 3 2 2 2 | 3 6 1 1 | 35 118 | 28989 | 0.011941 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | 0.022412 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | -0.026294 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.018449 |
| 3 2 2 2 | 19 10 1 1 | 51 122 | 29381 | -0.014367 |
| 3 2 2 2 | 23 10 1 1 | 55 122 | 29385 | -0.012618 |
| 2 2 3 2 | 2 5 1 1 | 65 117 | 28925 | 0.012472 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | -0.014744 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.026861 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.035705 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.049746 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.030498 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | 0.043363 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.023008 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.021429 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | -0.012932 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.024445 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.032019 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.021655 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.028895 |
| 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | -0.013088 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | 0.014758 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | 0.018609 |
| 2 2 3 2 | 19 10 1 1 | 82 122 | 29412 | -0.015633 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | -0.014487 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9408
Printed all single excitations greater than 0.191013
Printed all double excitations greater than 0.011856
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4464 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4007 %
Double Excitation Contribution : 8.5993 %
||T1||/||T2|| : 3.2602
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 | | -0.532527 |
| 2 3 | 2 1 | 65 | | 0.355637 |
| 3 2 | 1 1 | 33 | | 0.532526 |
| 3 2 | 2 1 | 34 | | -0.355636 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 13 4 2 2 | 29 60 | 23531 | 0.012518 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | -0.026410 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.016646 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.024124 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.034343 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.022842 |
| 4 1 1 1 | 15 9 1 2 | 15 65 | 23987 | -0.013814 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | -0.013588 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | -0.014806 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.026939 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.037394 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.054497 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.033713 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | 0.050616 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.028608 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.026717 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | 0.012985 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.016189 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.013032 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.032996 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | -0.016928 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.017848 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.018223 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.024124 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.031761 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.021416 |
| 3 1 2 1 | 14 9 1 2 | 46 65 | 24018 | -0.013814 |
| 3 1 2 1 | 18 9 1 2 | 50 65 | 24022 | -0.012372 |
| 2 1 3 1 | 19 4 1 2 | 82 60 | 23584 | 0.015204 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | 0.017451 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.020240 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | -0.020034 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | -0.033037 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | 0.011944 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | 23594 | 0.016274 |
| 2 1 3 1 | 30 4 1 2 | 93 60 | 23595 | 0.012011 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.022514 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.026939 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.035816 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.049963 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.030622 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | 0.043600 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.023183 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.021551 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | -0.013013 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | 23762 | 0.013952 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | 0.020551 |
| 2 1 3 1 | 15 6 1 2 | 78 62 | 23768 | -0.012473 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.015354 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | 0.017646 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.028763 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | -0.013125 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.014698 |
| 4 2 1 2 | 8 6 2 1 | 24 118 | 28978 | -0.015204 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | -0.017451 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.020240 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | 0.020034 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | 0.033037 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | 0.026939 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | -0.037394 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.054497 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | -0.033713 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.050616 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | -0.028608 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.026717 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | -0.012985 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.016189 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | 0.013032 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | 29156 | -0.013952 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | -0.020551 |
| 4 2 1 2 | 4 8 2 1 | 20 120 | 29162 | 0.012473 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.015354 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | -0.017646 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | 0.024124 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | 0.034343 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.022842 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.032996 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | 0.016928 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.017848 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | -0.011944 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | 28988 | -0.016274 |
| 3 2 2 2 | 3 6 1 1 | 35 118 | 28989 | -0.012011 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.022514 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.026410 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.018223 |
| 3 2 2 2 | 19 10 1 1 | 51 122 | 29381 | 0.013814 |
| 3 2 2 2 | 23 10 1 1 | 55 122 | 29385 | 0.012372 |
| 2 2 3 2 | 2 5 1 1 | 65 117 | 28925 | -0.012518 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | 0.014806 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | 0.026939 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | -0.035817 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.049963 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | -0.030622 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.043600 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | -0.023183 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.021552 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | 0.013013 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | 0.024124 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | 0.031762 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.021416 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.028763 |
| 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | 0.013125 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.014698 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.016646 |
| 2 2 3 2 | 19 10 1 1 | 82 122 | 29412 | 0.013814 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | 0.013588 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9423
Printed all single excitations greater than 0.191207
Printed all double excitations greater than 0.011730
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.3995 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1776 %
Double Excitation Contribution : 8.8224 %
||T1||/||T2|| : 3.2148
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 | | 0.395854 |
| 2 3 | 2 1 | 65 | | 0.508836 |
| 3 2 | 1 1 | 33 | | 0.395902 |
| 3 2 | 2 1 | 34 | | 0.508898 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | -0.019730 |
| 4 1 1 1 | 5 6 2 2 | 21 62 | 23711 | -0.014012 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | -0.024858 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | 0.036495 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.051216 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.032743 |
| 4 1 1 1 | 1 11 1 2 | 1 67 | 24161 | 0.017431 |
| 4 1 1 1 | 2 11 1 2 | 2 67 | 24162 | 0.013007 |
| 4 1 1 1 | 5 11 1 2 | 5 67 | 24165 | 0.017305 |
| 4 1 1 1 | 15 11 2 2 | 31 67 | 24191 | 0.014308 |
| 4 1 1 1 | 16 11 2 2 | 32 67 | 24192 | 0.015305 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.021384 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.027869 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.042358 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.024392 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | 0.038317 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.023456 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.019891 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.048140 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | 0.026646 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | -0.025709 |
| 3 1 2 1 | 7 7 1 2 | 39 63 | 23823 | 0.012558 |
| 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | -0.015720 |
| 3 1 2 1 | 11 7 1 2 | 43 63 | 23827 | -0.012341 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | -0.022508 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | 0.034813 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.046000 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.029796 |
| 3 1 2 1 | 1 11 1 2 | 33 67 | 24193 | 0.012506 |
| 3 1 2 1 | 4 11 1 2 | 36 67 | 24196 | 0.014983 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | 0.013595 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.017526 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | -0.014201 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | -0.026077 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.016511 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.020765 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.025113 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.038636 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.021042 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | 0.032524 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.019631 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.015700 |
| 2 1 3 1 | 5 6 1 2 | 68 62 | 23758 | 0.014423 |
| 2 1 3 1 | 7 6 1 2 | 70 62 | 23760 | 0.016182 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | -0.018293 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | 23762 | -0.019229 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | -0.030889 |
| 2 1 3 1 | 15 6 1 2 | 78 62 | 23768 | 0.016179 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | 0.021762 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | -0.025412 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.041122 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | 0.021149 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | -0.020728 |
| 2 1 3 1 | 9 7 1 2 | 72 63 | 23856 | -0.012640 |
| 2 1 3 1 | 31 10 1 2 | 94 66 | 24160 | 0.014176 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | 0.013594 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.017524 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | -0.014199 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | -0.026074 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.021381 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.027866 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.042353 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.024389 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | 0.038312 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.023454 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.019889 |
| 4 2 1 2 | 10 8 1 1 | 10 120 | 29152 | 0.014421 |
| 4 2 1 2 | 12 8 1 1 | 12 120 | 29154 | 0.016180 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | -0.018291 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | 29156 | -0.019227 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | -0.030885 |
| 4 2 1 2 | 4 8 2 1 | 20 120 | 29162 | 0.016177 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.021759 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | -0.025409 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | 0.036491 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | 0.051210 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.032739 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.048134 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | 0.026643 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.025706 |
| 4 2 1 2 | 12 9 1 1 | 12 121 | 29248 | 0.012557 |
| 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | -0.015718 |
| 4 2 1 2 | 16 9 1 1 | 16 121 | 29252 | -0.012339 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | 0.016509 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | -0.019728 |
| 3 2 2 2 | 25 7 1 1 | 57 119 | 29105 | -0.014010 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.022505 |
| 3 2 2 2 | 4 12 1 1 | 36 124 | 29554 | 0.014306 |
| 3 2 2 2 | 5 12 1 1 | 37 124 | 29555 | 0.015303 |
| 3 2 2 2 | 6 12 1 1 | 38 124 | 29556 | 0.012505 |
| 3 2 2 2 | 9 12 1 1 | 41 124 | 29559 | 0.014982 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.020763 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.025109 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.038632 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.021040 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | 0.032520 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.019628 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.015698 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | 0.034809 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | 0.045995 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.029792 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.041117 |
| 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | 0.021147 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.020726 |
| 2 2 3 2 | 14 8 1 1 | 77 120 | 29219 | -0.012639 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.024855 |
| 2 2 3 2 | 4 12 1 1 | 67 124 | 29585 | 0.014175 |
| 2 2 3 2 | 5 12 1 1 | 68 124 | 29586 | 0.017428 |
| 2 2 3 2 | 6 12 1 1 | 69 124 | 29587 | 0.013006 |
| 2 2 3 2 | 9 12 1 1 | 72 124 | 29590 | 0.017303 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9500
Printed all single excitations greater than 0.190974
Printed all double excitations greater than 0.011881
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= 0.382174
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.309052 8.409719
2 0.310401 8.446446
3 0.382179 10.399621
Converged root to diff. -0.000005 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -106.920796849662011
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4097 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2212 %
Double Excitation Contribution : 8.7788 %
||T1||/||T2|| : 3.2235
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 | | 0.529810 |
| 2 3 | 2 1 | 65 | | -0.357122 |
| 3 2 | 1 1 | 33 | | 0.529810 |
| 3 2 | 2 1 | 34 | | -0.357122 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 13 4 2 2 | 29 60 | 23531 | 0.012469 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | -0.026289 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.018601 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.025517 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.035385 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.023415 |
| 4 1 1 1 | 15 9 1 2 | 15 65 | 23987 | -0.015629 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | -0.014484 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | -0.014742 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.027767 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.037941 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.054704 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.033873 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | 0.050592 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.028513 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.026687 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | 0.012969 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.016178 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.013002 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.033517 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | -0.017108 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.018076 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.018438 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.024432 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.032004 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.021645 |
| 3 1 2 1 | 14 9 1 2 | 46 65 | 24018 | -0.014362 |
| 3 1 2 1 | 18 9 1 2 | 50 65 | 24022 | -0.012616 |
| 2 1 3 1 | 19 4 1 2 | 82 60 | 23584 | 0.015130 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | 0.017367 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.020122 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | -0.019938 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | -0.032866 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | 0.011874 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | 23594 | 0.016204 |
| 2 1 3 1 | 30 4 1 2 | 93 60 | 23595 | 0.011938 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.022406 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.026842 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.035681 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.049718 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.030482 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | 0.043351 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.023004 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.021426 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | -0.012931 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | 23762 | 0.014030 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | 0.020661 |
| 2 1 3 1 | 15 6 1 2 | 78 62 | 23768 | -0.012533 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.015428 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | 0.017735 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.028888 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | -0.013086 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.014757 |
| 4 2 1 2 | 8 6 2 1 | 24 118 | 28978 | 0.015130 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | 0.017367 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.020122 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | -0.019938 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | -0.032866 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.027767 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.037941 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.054704 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.033873 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | 0.050592 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.028513 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.026687 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | 0.012969 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | -0.016178 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.013002 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | 29156 | 0.014030 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | 0.020661 |
| 4 2 1 2 | 4 8 2 1 | 20 120 | 29162 | -0.012533 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | -0.015428 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | 0.017735 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.025517 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.035385 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.023415 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.033517 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | -0.017108 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | 0.018076 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | 0.011874 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | 28988 | 0.016204 |
| 3 2 2 2 | 3 6 1 1 | 35 118 | 28989 | 0.011938 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | 0.022406 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | -0.026289 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.018438 |
| 3 2 2 2 | 19 10 1 1 | 51 122 | 29381 | -0.014362 |
| 3 2 2 2 | 23 10 1 1 | 55 122 | 29385 | -0.012616 |
| 2 2 3 2 | 2 5 1 1 | 65 117 | 28925 | 0.012469 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | -0.014742 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.026842 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.035682 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.049718 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.030482 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | 0.043351 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.023004 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.021426 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | -0.012931 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.024432 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.032004 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.021645 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.028888 |
| 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | -0.013086 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | 0.014757 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | 0.018601 |
| 2 2 3 2 | 19 10 1 1 | 82 122 | 29412 | -0.015629 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | -0.014484 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9408
Printed all single excitations greater than 0.191020
Printed all double excitations greater than 0.011852
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4464 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4068 %
Double Excitation Contribution : 8.5932 %
||T1||/||T2|| : 3.2615
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 | | -0.532557 |
| 2 3 | 2 1 | 65 | | 0.355635 |
| 3 2 | 1 1 | 33 | | 0.532557 |
| 3 2 | 2 1 | 34 | | -0.355635 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 13 4 2 2 | 29 60 | 23531 | 0.012514 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | -0.026407 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.016634 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.024109 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.034326 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.022831 |
| 4 1 1 1 | 15 9 1 2 | 15 65 | 23987 | -0.013811 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | -0.013587 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | -0.014803 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.026920 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.037372 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.054470 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.033700 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | 0.050602 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.028603 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.026714 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | 0.012985 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.016190 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.013034 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.032985 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | -0.016924 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.017844 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.018212 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.024109 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.031745 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.021405 |
| 3 1 2 1 | 14 9 1 2 | 46 65 | 24018 | -0.013811 |
| 3 1 2 1 | 18 9 1 2 | 50 65 | 24022 | -0.012371 |
| 2 1 3 1 | 19 4 1 2 | 82 60 | 23584 | 0.015194 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | 0.017442 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.020229 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | -0.020024 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | -0.033025 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | 0.011940 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | 23594 | 0.016269 |
| 2 1 3 1 | 30 4 1 2 | 93 60 | 23595 | 0.012009 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.022509 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.026920 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.035794 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.049936 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.030607 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | 0.043587 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.023178 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.021549 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | -0.013013 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | 23762 | 0.013946 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | 0.020543 |
| 2 1 3 1 | 15 6 1 2 | 78 62 | 23768 | -0.012470 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.015350 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | 0.017643 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.028753 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | -0.013121 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.014695 |
| 4 2 1 2 | 8 6 2 1 | 24 118 | 28978 | -0.015194 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | -0.017442 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.020229 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | 0.020024 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | 0.033025 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | 0.026920 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | -0.037372 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.054470 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | -0.033700 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.050602 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | -0.028603 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.026714 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | -0.012985 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.016190 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | 0.013034 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | 29156 | -0.013946 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | -0.020543 |
| 4 2 1 2 | 4 8 2 1 | 20 120 | 29162 | 0.012470 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.015350 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | -0.017643 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | 0.024109 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | 0.034326 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.022831 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.032985 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | 0.016924 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.017844 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | -0.011940 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | 28988 | -0.016269 |
| 3 2 2 2 | 3 6 1 1 | 35 118 | 28989 | -0.012009 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.022509 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.026407 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.018212 |
| 3 2 2 2 | 19 10 1 1 | 51 122 | 29381 | 0.013811 |
| 3 2 2 2 | 23 10 1 1 | 55 122 | 29385 | 0.012371 |
| 2 2 3 2 | 2 5 1 1 | 65 117 | 28925 | -0.012514 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | 0.014803 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | 0.026920 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | -0.035794 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.049936 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | -0.030607 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.043587 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | -0.023178 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.021549 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | 0.013013 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | 0.024109 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | 0.031745 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.021405 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.028753 |
| 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | 0.013121 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.014695 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.016634 |
| 2 2 3 2 | 19 10 1 1 | 82 122 | 29412 | 0.013811 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | 0.013587 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9423
Printed all single excitations greater than 0.191214
Printed all double excitations greater than 0.011726
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.3996 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1842 %
Double Excitation Contribution : 8.8158 %
||T1||/||T2|| : 3.2161
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 | | 0.395868 |
| 2 3 | 2 1 | 65 | | 0.508853 |
| 3 2 | 1 1 | 33 | | 0.395915 |
| 3 2 | 2 1 | 34 | | 0.508915 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | -0.019726 |
| 4 1 1 1 | 5 6 2 2 | 21 62 | 23711 | -0.014010 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | -0.024842 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | 0.036477 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.051192 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.032730 |
| 4 1 1 1 | 1 11 1 2 | 1 67 | 24161 | 0.017424 |
| 4 1 1 1 | 2 11 1 2 | 2 67 | 24162 | 0.013004 |
| 4 1 1 1 | 5 11 1 2 | 5 67 | 24165 | 0.017302 |
| 4 1 1 1 | 15 11 2 2 | 31 67 | 24191 | 0.014303 |
| 4 1 1 1 | 16 11 2 2 | 32 67 | 24192 | 0.015300 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.021367 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.027849 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.042334 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.024379 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | 0.038305 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.023452 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.019889 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.048128 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | 0.026642 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | -0.025705 |
| 3 1 2 1 | 7 7 1 2 | 39 63 | 23823 | 0.012557 |
| 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | -0.015719 |
| 3 1 2 1 | 11 7 1 2 | 43 63 | 23827 | -0.012340 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | -0.022490 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | 0.034792 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.045975 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.029781 |
| 3 1 2 1 | 1 11 1 2 | 33 67 | 24193 | 0.012503 |
| 3 1 2 1 | 4 11 1 2 | 36 67 | 24196 | 0.014981 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | 0.013586 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.017515 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | -0.014192 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | -0.026066 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.016506 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.020748 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.025092 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.038611 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.021031 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | 0.032513 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.019626 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.015697 |
| 2 1 3 1 | 5 6 1 2 | 68 62 | 23758 | 0.014414 |
| 2 1 3 1 | 7 6 1 2 | 70 62 | 23760 | 0.016172 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | -0.018282 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | 23762 | -0.019220 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | -0.030877 |
| 2 1 3 1 | 15 6 1 2 | 78 62 | 23768 | 0.016175 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | 0.021757 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | -0.025408 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.041110 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | 0.021146 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | -0.020726 |
| 2 1 3 1 | 9 7 1 2 | 72 63 | 23856 | -0.012639 |
| 2 1 3 1 | 31 10 1 2 | 94 66 | 24160 | 0.014172 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | 0.013585 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.017513 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | -0.014191 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | -0.026063 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.021364 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.027845 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.042329 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.024376 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | 0.038301 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.023449 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.019886 |
| 4 2 1 2 | 10 8 1 1 | 10 120 | 29152 | 0.014412 |
| 4 2 1 2 | 12 8 1 1 | 12 120 | 29154 | 0.016170 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | -0.018280 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | 29156 | -0.019218 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | -0.030873 |
| 4 2 1 2 | 4 8 2 1 | 20 120 | 29162 | 0.016173 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.021755 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | -0.025405 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | 0.036473 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | 0.051186 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.032726 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.048122 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | 0.026639 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.025702 |
| 4 2 1 2 | 12 9 1 1 | 12 121 | 29248 | 0.012556 |
| 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | -0.015717 |
| 4 2 1 2 | 16 9 1 1 | 16 121 | 29252 | -0.012339 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | 0.016504 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | -0.019724 |
| 3 2 2 2 | 25 7 1 1 | 57 119 | 29105 | -0.014008 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.022488 |
| 3 2 2 2 | 4 12 1 1 | 36 124 | 29554 | 0.014302 |
| 3 2 2 2 | 5 12 1 1 | 37 124 | 29555 | 0.015298 |
| 3 2 2 2 | 6 12 1 1 | 38 124 | 29556 | 0.012501 |
| 3 2 2 2 | 9 12 1 1 | 41 124 | 29559 | 0.014979 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.020746 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.025089 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.038607 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.021028 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | 0.032509 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.019623 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.015695 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | 0.034788 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | 0.045970 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.029778 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.041105 |
| 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | 0.021144 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.020723 |
| 2 2 3 2 | 14 8 1 1 | 77 120 | 29219 | -0.012637 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.024839 |
| 2 2 3 2 | 4 12 1 1 | 67 124 | 29585 | 0.014171 |
| 2 2 3 2 | 5 12 1 1 | 68 124 | 29586 | 0.017422 |
| 2 2 3 2 | 6 12 1 1 | 69 124 | 29587 | 0.013003 |
| 2 2 3 2 | 9 12 1 1 | 72 124 | 29590 | 0.017300 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9500
Printed all single excitations greater than 0.190981
Printed all double excitations greater than 0.011877
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= 0.310401
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.309125 8.411716
2 0.310463 8.448127
Converged root to diff. -0.000062 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -106.992512943164712
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4117 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4349 %
Double Excitation Contribution : 8.5651 %
||T1||/||T2|| : 3.2673
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 | | 0.530519 |
| 2 3 | 2 1 | 65 | | -0.357445 |
| 3 2 | 1 1 | 33 | | 0.530519 |
| 3 2 | 2 1 | 34 | | -0.357445 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 13 4 2 2 | 29 60 | 23531 | 0.012385 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | -0.026201 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.018271 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.025075 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.034823 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.023094 |
| 4 1 1 1 | 15 9 1 2 | 15 65 | 23987 | -0.015491 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | -0.014413 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | -0.014704 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.027129 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.037124 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.053726 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.033304 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | 0.050125 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.028413 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.026586 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | 0.012954 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.016184 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.013053 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.033233 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | -0.017052 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.018007 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.018068 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.023940 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.031383 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.021295 |
| 3 1 2 1 | 14 9 1 2 | 46 65 | 24018 | -0.014222 |
| 3 1 2 1 | 18 9 1 2 | 50 65 | 24022 | -0.012543 |
| 2 1 3 1 | 19 4 1 2 | 82 60 | 23584 | 0.014720 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | 0.016906 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.019674 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | -0.019572 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | -0.032371 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | 0.011747 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | 23594 | 0.016053 |
| 2 1 3 1 | 30 4 1 2 | 93 60 | 23595 | 0.011852 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.022244 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.026104 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.034743 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.048612 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.029840 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | 0.042828 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.022899 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.021313 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | -0.012931 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | 23762 | 0.013801 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | 0.020373 |
| 2 1 3 1 | 15 6 1 2 | 78 62 | 23768 | -0.012424 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.015324 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | 0.017670 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.028576 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | -0.013032 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.014682 |
| 4 2 1 2 | 8 6 2 1 | 24 118 | 28978 | 0.014720 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | 0.016906 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.019674 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | -0.019572 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | -0.032371 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.027129 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.037124 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.053726 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.033304 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | 0.050125 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.028413 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.026586 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | 0.012954 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | -0.016184 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.013053 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | 29156 | 0.013801 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | 0.020373 |
| 4 2 1 2 | 4 8 2 1 | 20 120 | 29162 | -0.012424 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | -0.015324 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | 0.017670 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.025075 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.034823 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.023094 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.033233 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | -0.017052 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | 0.018007 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | 0.011747 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | 28988 | 0.016053 |
| 3 2 2 2 | 3 6 1 1 | 35 118 | 28989 | 0.011852 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | 0.022244 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | -0.026201 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.018068 |
| 3 2 2 2 | 19 10 1 1 | 51 122 | 29381 | -0.014222 |
| 3 2 2 2 | 23 10 1 1 | 55 122 | 29385 | -0.012543 |
| 2 2 3 2 | 2 5 1 1 | 65 117 | 28925 | 0.012385 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | -0.014704 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.026104 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.034743 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.048612 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.029840 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | 0.042828 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.022899 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.021313 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | -0.012931 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.023940 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.031383 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.021295 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.028576 |
| 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | -0.013032 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | 0.014682 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | 0.018271 |
| 2 2 3 2 | 19 10 1 1 | 82 122 | 29412 | -0.015491 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | -0.014413 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9408
Printed all single excitations greater than 0.191243
Printed all double excitations greater than 0.011706
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4481 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6262 %
Double Excitation Contribution : 8.3738 %
||T1||/||T2|| : 3.3079
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 | | -0.533225 |
| 2 3 | 2 1 | 65 | | 0.355943 |
| 3 2 | 1 1 | 33 | | 0.533225 |
| 3 2 | 2 1 | 34 | | -0.355943 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 13 4 2 2 | 29 60 | 23531 | 0.012426 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | -0.026316 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.016177 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.023597 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.033747 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.022492 |
| 4 1 1 1 | 15 9 1 2 | 15 65 | 23987 | -0.013683 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | -0.013537 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | -0.014760 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | 0.011664 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.026156 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.036479 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.053456 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.033110 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | 0.050128 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.028497 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.026610 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | 0.012969 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.016195 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.013084 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.032699 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | -0.016867 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.017773 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.017825 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.023597 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.031118 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.021044 |
| 3 1 2 1 | 14 9 1 2 | 46 65 | 24018 | -0.013683 |
| 3 1 2 1 | 18 9 1 2 | 50 65 | 24022 | -0.012316 |
| 2 1 3 1 | 19 4 1 2 | 82 60 | 23584 | 0.014781 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | 0.016982 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.019777 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | -0.019653 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | -0.032527 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | 0.011810 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | 23594 | 0.016113 |
| 2 1 3 1 | 30 4 1 2 | 93 60 | 23595 | 0.011922 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.022343 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.026156 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.034831 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.048807 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.029957 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | 0.043060 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.023069 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.021437 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | -0.013016 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | 23762 | 0.013721 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | 0.020260 |
| 2 1 3 1 | 15 6 1 2 | 78 62 | 23768 | -0.012361 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.015246 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | 0.017579 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.028442 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | -0.013066 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.014621 |
| 4 2 1 2 | 8 6 2 1 | 24 118 | 28978 | -0.014781 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | -0.016982 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.019777 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | 0.019653 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | 0.032527 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | 0.026156 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | -0.036479 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.053456 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | -0.033110 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.050128 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | -0.028497 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.026610 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | -0.012969 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.016195 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | 0.013084 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | 29156 | -0.013721 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | -0.020260 |
| 4 2 1 2 | 4 8 2 1 | 20 120 | 29162 | 0.012361 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.015246 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | -0.017579 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | 0.023597 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | 0.033747 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.022492 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.032699 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | 0.016867 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.017773 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | -0.011810 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | 28988 | -0.016113 |
| 3 2 2 2 | 3 6 1 1 | 35 118 | 28989 | -0.011922 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.022343 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.026316 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.017825 |
| 3 2 2 2 | 19 10 1 1 | 51 122 | 29381 | 0.013683 |
| 3 2 2 2 | 23 10 1 1 | 55 122 | 29385 | 0.012316 |
| 2 2 3 2 | 2 5 1 1 | 65 117 | 28925 | -0.012426 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | 0.014760 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | -0.011664 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | 0.026156 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | -0.034831 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.048807 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | -0.029957 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.043060 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | -0.023069 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.021437 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | 0.013016 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | 0.023597 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | 0.031118 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.021044 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.028442 |
| 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | 0.013066 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.014621 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.016177 |
| 2 2 3 2 | 19 10 1 1 | 82 122 | 29412 | 0.013683 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | 0.013537 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9424
Printed all single excitations greater than 0.191443
Printed all double excitations greater than 0.011575
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.309125
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.309124 8.411703
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -106.993851488635954
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4117 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4383 %
Double Excitation Contribution : 8.5617 %
||T1||/||T2|| : 3.2680
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 | | 0.530517 |
| 2 3 | 2 1 | 65 | | -0.357456 |
| 3 2 | 1 1 | 33 | | 0.530517 |
| 3 2 | 2 1 | 34 | | -0.357456 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 13 4 2 2 | 29 60 | 23531 | 0.012382 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | -0.026197 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.018264 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.025064 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.034817 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.023088 |
| 4 1 1 1 | 15 9 1 2 | 15 65 | 23987 | -0.015493 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | -0.014415 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | -0.014701 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.027111 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.037104 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.053704 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.033294 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | 0.050117 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.028408 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.026584 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | 0.012955 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.016184 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.013054 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.033231 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | -0.017050 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.018006 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.018060 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.023932 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.031378 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.021289 |
| 3 1 2 1 | 14 9 1 2 | 46 65 | 24018 | -0.014225 |
| 3 1 2 1 | 18 9 1 2 | 50 65 | 24022 | -0.012545 |
| 2 1 3 1 | 19 4 1 2 | 82 60 | 23584 | 0.014713 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | 0.016901 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.019663 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | -0.019564 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | -0.032361 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | 0.011742 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | 23594 | 0.016048 |
| 2 1 3 1 | 30 4 1 2 | 93 60 | 23595 | 0.011850 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.022239 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.026088 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.034727 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.048592 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.029833 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | 0.042822 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.022895 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.021313 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | -0.012933 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | 23762 | 0.013797 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | 0.020369 |
| 2 1 3 1 | 15 6 1 2 | 78 62 | 23768 | -0.012422 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.015322 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | 0.017669 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.028574 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | -0.013031 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.014683 |
| 4 2 1 2 | 8 6 2 1 | 24 118 | 28978 | 0.014713 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | 0.016901 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.019663 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | -0.019564 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | -0.032361 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.027111 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.037104 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.053704 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.033294 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | 0.050117 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.028408 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.026584 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | 0.012955 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | -0.016184 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.013054 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | 29156 | 0.013797 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | 0.020369 |
| 4 2 1 2 | 4 8 2 1 | 20 120 | 29162 | -0.012422 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | -0.015322 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | 0.017669 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.025064 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.034817 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.023088 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.033231 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | -0.017050 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | 0.018006 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | 0.011742 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | 28988 | 0.016048 |
| 3 2 2 2 | 3 6 1 1 | 35 118 | 28989 | 0.011850 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | 0.022239 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | -0.026197 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.018060 |
| 3 2 2 2 | 19 10 1 1 | 51 122 | 29381 | -0.014225 |
| 3 2 2 2 | 23 10 1 1 | 55 122 | 29385 | -0.012545 |
| 2 2 3 2 | 2 5 1 1 | 65 117 | 28925 | 0.012382 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | -0.014701 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.026088 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.034727 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.048592 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.029833 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | 0.042822 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.022895 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.021313 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | -0.012933 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.023932 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.031378 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.021289 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.028574 |
| 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | -0.013031 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | 0.014683 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | 0.018264 |
| 2 2 3 2 | 19 10 1 1 | 82 122 | 29412 | -0.015493 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | -0.014415 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9408
Printed all single excitations greater than 0.191247
Printed all double excitations greater than 0.011704
*******************************************************************************
--------------------------
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= 0.383188
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3067976692 8.3483892505
2 0.3101898870 8.4406961929
3 0.3815378485 10.3821729864
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.996178228433308
@@ 4 2 -106.992786010612704
@@ 4 3 -106.921438049095443
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3484 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0990 %
Double Excitation Contribution (+/-): 0.7198 % / 2.1812 %
||T1||/||T2|| : 5.7854
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 | | 0.536136 |
| 2 3 | 2 1 | 65 | | -0.371868 |
| 3 2 | 1 1 | 33 | | 0.536140 |
| 3 2 | 2 1 | 34 | | -0.371869 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.011453 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.013308 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | -0.008615 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.012456 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.017861 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.011810 |
| 4 1 1 1 | 15 9 1 2 | 15 65 | (-) 23987 | 0.007732 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | 0.007744 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | 0.007443 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.013487 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.018729 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.027334 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.016915 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.025459 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.014415 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.013471 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | 0.008187 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.017235 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | 0.008924 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.009350 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | -0.007527 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.011245 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | -0.010394 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.015674 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.010672 |
| 2 1 3 1 | 19 4 1 2 | 82 60 | (+) 23584 | 0.007215 |
| 2 1 3 1 | 19 4 1 2 | 82 60 | (-) 23584 | -0.007672 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | 0.008226 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | -0.008780 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.009165 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.010127 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | -0.009338 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | 0.010094 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.014882 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.016610 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | (+) 23594 | 0.007434 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | (-) 23594 | -0.008212 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.009807 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.011338 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.012372 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.008502 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.017130 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.019682 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.024531 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.011472 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.015022 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.018708 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.021680 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.009912 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.011600 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.008979 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.010761 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | (-) 23762 | -0.007335 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | 0.009357 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.010762 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | -0.006933 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.008041 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | 0.007922 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | -0.009251 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.012290 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.014658 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.007556 |
| 4 2 1 2 | 8 6 2 1 | 24 118 | (+) 28978 | 0.007215 |
| 4 2 1 2 | 8 6 2 1 | 24 118 | (-) 28978 | -0.007671 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | 0.008226 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | -0.008780 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | -0.009165 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | 0.010127 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | -0.009338 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | 0.010094 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | -0.014882 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | 0.016610 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.013487 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.018729 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.027334 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.016915 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.025459 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.014415 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.013471 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | 0.008187 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | (-) 29156 | -0.007335 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | 0.009357 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | -0.010762 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | -0.006933 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.008041 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | 0.007922 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | -0.009251 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.012456 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.017861 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.011810 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.017235 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | 0.008924 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | -0.009350 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | (+) 28988 | 0.007434 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | (-) 28988 | -0.008212 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | 0.009807 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | -0.011338 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.011453 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.013308 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.008502 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | -0.007527 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.019682 |
| 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.010394 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.011472 |
| 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | -0.009912 |
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | 0.008979 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | 0.007443 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.012372 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.017130 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.024531 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.015022 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.021680 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.011599 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.010761 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.011245 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.015674 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.010672 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.014658 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | -0.007556 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | -0.008615 |
| 2 2 3 2 | 19 10 1 1 | 82 122 | (-) 29412 | 0.007732 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | 0.007744 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.018708 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.012290 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9340
Printed all single excitations greater than 0.197078
Printed all double excitations greater than 0.006813
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4407 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9792 %
Double Excitation Contribution (+/-): 0.7559 % / 2.2649 %
||T1||/||T2|| : 5.6660
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 | | -0.547892 |
| 2 3 | 2 1 | 65 | | 0.366341 |
| 3 2 | 1 1 | 33 | | 0.547898 |
| 3 2 | 2 1 | 34 | | -0.366345 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.011703 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.013594 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | -0.009491 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.013010 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.018137 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.011955 |
| 4 1 1 1 | 15 9 1 2 | 15 65 | (-) 23987 | 0.007918 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | 0.007464 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | 0.007616 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.014347 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.019605 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.028301 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.017514 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.026194 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.014785 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.013823 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | 0.008386 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.017223 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | 0.008835 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.009297 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | -0.007512 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.011264 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | -0.010678 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.015583 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.010672 |
| 2 1 3 1 | 19 4 1 2 | 82 60 | (+) 23584 | 0.007410 |
| 2 1 3 1 | 19 4 1 2 | 82 60 | (-) 23584 | -0.007865 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | 0.008442 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | -0.009002 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.009393 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.010392 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | -0.009573 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | 0.010333 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.015252 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.017009 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | (+) 23594 | 0.007596 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | (-) 23594 | -0.008384 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.010025 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.011590 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.012735 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.009037 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.017626 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.020647 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.025207 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.012037 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.015420 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.019576 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.022199 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.010266 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.011842 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.009358 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.010985 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | (-) 23762 | -0.007261 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | 0.009252 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.010627 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.007929 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | 0.007803 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | -0.009106 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.012637 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.014495 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.007447 |
| 4 2 1 2 | 8 6 2 1 | 24 118 | (+) 28978 | -0.007410 |
| 4 2 1 2 | 8 6 2 1 | 24 118 | (-) 28978 | 0.007865 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | -0.008442 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | 0.009002 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | 0.009393 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.010392 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | 0.009573 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | -0.010332 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | 0.015252 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | -0.017009 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | -0.014347 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | 0.019605 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.028301 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | 0.017514 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.026194 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | 0.014785 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.013823 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | -0.008386 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | (-) 29156 | 0.007261 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | -0.009252 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | 0.010627 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.007929 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | -0.007803 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | 0.009106 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | -0.013010 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | -0.018137 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.011954 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.017223 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | -0.008835 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.009296 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | (+) 28988 | -0.007596 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | (-) 28988 | 0.008384 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.010025 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.011589 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.011703 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.013594 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | 0.009037 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | 0.007512 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.020647 |
| 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | -0.010678 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | 0.012037 |
| 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | 0.010266 |
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.009358 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | -0.007616 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | -0.012735 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | 0.017626 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.025206 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | 0.015420 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.022198 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | 0.011842 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.010985 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | -0.011264 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | -0.015583 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.010672 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.014495 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.007447 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.009491 |
| 2 2 3 2 | 19 10 1 1 | 82 122 | (-) 29412 | -0.007918 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | -0.007464 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.019576 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.012637 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9438
Printed all single excitations greater than 0.196956
Printed all double excitations greater than 0.006952
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.3822 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7512 %
Double Excitation Contribution (+/-): 0.9453 % / 2.3035 %
||T1||/||T2|| : 5.4572
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 | | 0.419888 |
| 2 3 | 2 1 | 65 | | 0.512439 |
| 3 2 | 1 1 | 33 | | 0.420061 |
| 3 2 | 2 1 | 34 | | 0.512666 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.009032 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.010467 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | 0.013190 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | -0.017288 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.025656 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.015963 |
| 4 1 1 1 | 1 11 1 2 | 1 67 | (-) 24161 | -0.008872 |
| 4 1 1 1 | 5 11 1 2 | 5 67 | (-) 24165 | -0.008751 |
| 4 1 1 1 | 16 11 2 2 | 32 67 | (-) 24192 | -0.007742 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.011011 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.015397 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.022533 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.013273 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.020420 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.012389 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.010591 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.024077 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | -0.013455 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | 0.012877 |
| 3 1 2 1 | 9 7 1 2 | 41 63 | (-) 23825 | 0.007901 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | 0.012781 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | -0.015514 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.020513 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.022964 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | 0.007646 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.014156 |
| 3 1 2 1 | 4 11 1 2 | 36 67 | (-) 24196 | -0.007467 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.008483 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.009276 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | 0.007549 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.012630 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.013818 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.007590 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.008768 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.010214 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.024634 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.014582 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.019607 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.020618 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.014384 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.011761 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.015838 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.017429 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.008978 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.010353 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.008405 |
| 2 1 3 1 | 5 6 1 2 | 68 62 | (-) 23758 | -0.007281 |
| 2 1 3 1 | 7 6 1 2 | 70 62 | (+) 23760 | 0.007353 |
| 2 1 3 1 | 7 6 1 2 | 70 62 | (-) 23760 | -0.008195 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | -0.008282 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | 0.009176 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | (+) 23762 | -0.008764 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | (-) 23762 | 0.009704 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | -0.013747 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | 0.015560 |
| 2 1 3 1 | 15 6 1 2 | 78 62 | (+) 23768 | 0.007305 |
| 2 1 3 1 | 15 6 1 2 | 78 62 | (-) 23768 | -0.008152 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | 0.009412 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | -0.010963 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | -0.010954 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | 0.012805 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.017447 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.020442 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | (+) 23850 | 0.009095 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | -0.010693 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | -0.008521 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | 0.010333 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | -0.008479 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | 0.009272 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | 0.007546 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | -0.012624 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | 0.013812 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.011006 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.015391 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.022523 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.013267 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.020412 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.012384 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.010587 |
| 4 2 1 2 | 10 8 1 1 | 10 120 | (-) 29152 | -0.007278 |
| 4 2 1 2 | 12 8 1 1 | 12 120 | (+) 29154 | 0.007350 |
| 4 2 1 2 | 12 8 1 1 | 12 120 | (-) 29154 | -0.008191 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | -0.008278 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | 0.009172 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | (+) 29156 | -0.008760 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | (-) 29156 | 0.009700 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | -0.013741 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | 0.015553 |
| 4 2 1 2 | 4 8 2 1 | 20 120 | (+) 29162 | 0.007302 |
| 4 2 1 2 | 4 8 2 1 | 20 120 | (-) 29162 | -0.008149 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | 0.009408 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.010958 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | -0.010949 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | 0.012800 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | -0.017279 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | -0.025645 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.015955 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.024066 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | -0.013449 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.012871 |
| 4 2 1 2 | 14 9 1 1 | 14 121 | (-) 29250 | 0.007898 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | 0.007587 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | -0.008764 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.009028 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.010463 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.024623 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | 0.012776 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.019599 |
| 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | -0.020504 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.014378 |
| 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | -0.007643 |
| 3 2 2 2 | 5 12 1 1 | 37 124 | (-) 29555 | -0.007739 |
| 3 2 2 2 | 9 12 1 1 | 41 124 | (-) 29559 | -0.007463 |
| 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | -0.008974 |
| 3 2 2 2 | 28 21 1 1 | 60 133 | (+) 30424 | -0.009091 |
| 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | 0.008517 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.010210 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.014576 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.020610 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.011756 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.017422 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.010348 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.008402 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | -0.015507 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | -0.022954 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.014149 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.020433 |
| 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | -0.010689 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.010329 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.013184 |
| 2 2 3 2 | 5 12 1 1 | 68 124 | (-) 29586 | -0.008868 |
| 2 2 3 2 | 9 12 1 1 | 72 124 | (-) 29590 | -0.008747 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.015831 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.017439 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9503
Printed all single excitations greater than 0.196724
Printed all double excitations greater than 0.007210
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= 0.381538
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.306781 8.347927
2 0.310173 8.440231
3 0.381519 10.381666
Converged root to diff. 0.000019 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -106.921456683296867
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3479 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0990 %
Double Excitation Contribution (+/-): 0.7198 % / 2.1812 %
||T1||/||T2|| : 5.7854
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 | | 0.536146 |
| 2 3 | 2 1 | 65 | | -0.371855 |
| 3 2 | 1 1 | 33 | | 0.536150 |
| 3 2 | 2 1 | 34 | | -0.371857 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.011454 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.013308 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | -0.008615 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.012456 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.017861 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.011809 |
| 4 1 1 1 | 15 9 1 2 | 15 65 | (-) 23987 | 0.007732 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | 0.007744 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | 0.007443 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.013487 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.018729 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.027334 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.016915 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.025460 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.014416 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.013471 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | 0.008188 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.017235 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | 0.008924 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.009349 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | -0.007527 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.011245 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | -0.010394 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.015674 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.010671 |
| 2 1 3 1 | 19 4 1 2 | 82 60 | (+) 23584 | 0.007216 |
| 2 1 3 1 | 19 4 1 2 | 82 60 | (-) 23584 | -0.007672 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | 0.008226 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | -0.008781 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.009165 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.010127 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | -0.009338 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | 0.010094 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.014882 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.016610 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | (+) 23594 | 0.007434 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | (-) 23594 | -0.008212 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.009807 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.011339 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.012372 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.008503 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.017131 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.019682 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.024532 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.011472 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.015023 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.018708 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.021681 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.009912 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.011600 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.008979 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.010761 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | (-) 23762 | -0.007335 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | 0.009357 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.010762 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | -0.006933 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.008041 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | 0.007921 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | -0.009251 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.012290 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.014658 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.007556 |
| 4 2 1 2 | 8 6 2 1 | 24 118 | (+) 28978 | 0.007216 |
| 4 2 1 2 | 8 6 2 1 | 24 118 | (-) 28978 | -0.007672 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | 0.008226 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | -0.008780 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | -0.009165 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | 0.010127 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | -0.009338 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | 0.010094 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | -0.014882 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | 0.016610 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.013487 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.018729 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.027334 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.016915 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.025459 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.014416 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.013471 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | 0.008187 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | (-) 29156 | -0.007335 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | 0.009356 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | -0.010762 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | -0.006933 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.008041 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | 0.007921 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | -0.009251 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.012455 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.017860 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.011809 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.017235 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | 0.008924 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | -0.009349 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | (+) 28988 | 0.007434 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | (-) 28988 | -0.008212 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | 0.009807 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | -0.011339 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.011453 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.013308 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.008503 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | -0.007527 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.019682 |
| 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.010394 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.011472 |
| 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | -0.009912 |
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | 0.008979 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | 0.007443 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.012372 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.017131 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.024531 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.015022 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.021681 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.011600 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.010761 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.011245 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.015673 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.010671 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.014658 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | -0.007556 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | -0.008615 |
| 2 2 3 2 | 19 10 1 1 | 82 122 | (-) 29412 | 0.007732 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | 0.007744 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.018708 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.012290 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9340
Printed all single excitations greater than 0.197078
Printed all double excitations greater than 0.006813
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4402 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9792 %
Double Excitation Contribution (+/-): 0.7559 % / 2.2649 %
||T1||/||T2|| : 5.6660
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 | | -0.547892 |
| 2 3 | 2 1 | 65 | | 0.366341 |
| 3 2 | 1 1 | 33 | | 0.547898 |
| 3 2 | 2 1 | 34 | | -0.366345 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.011703 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.013594 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | -0.009491 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.013010 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.018137 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.011955 |
| 4 1 1 1 | 15 9 1 2 | 15 65 | (-) 23987 | 0.007918 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | 0.007464 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | 0.007616 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.014347 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.019605 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.028301 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.017514 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.026194 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.014785 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.013823 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | 0.008386 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.017223 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | 0.008835 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.009297 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | -0.007512 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.011264 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | -0.010678 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.015583 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.010672 |
| 2 1 3 1 | 19 4 1 2 | 82 60 | (+) 23584 | 0.007410 |
| 2 1 3 1 | 19 4 1 2 | 82 60 | (-) 23584 | -0.007865 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | 0.008442 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | -0.009002 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.009393 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.010392 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | -0.009573 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | 0.010333 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.015252 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.017009 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | (+) 23594 | 0.007596 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | (-) 23594 | -0.008384 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.010025 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.011590 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.012735 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.009037 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.017626 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.020647 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.025207 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.012037 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.015420 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.019576 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.022199 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.010266 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.011842 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.009358 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.010985 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | (-) 23762 | -0.007261 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | 0.009252 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.010627 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.007929 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | 0.007803 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | -0.009106 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.012637 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.014495 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.007447 |
| 4 2 1 2 | 8 6 2 1 | 24 118 | (+) 28978 | -0.007410 |
| 4 2 1 2 | 8 6 2 1 | 24 118 | (-) 28978 | 0.007865 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | -0.008442 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | 0.009002 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | 0.009393 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.010392 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | 0.009573 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | -0.010332 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | 0.015252 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | -0.017009 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | -0.014347 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | 0.019605 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.028301 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | 0.017514 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.026194 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | 0.014785 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.013823 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | -0.008386 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | (-) 29156 | 0.007261 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | -0.009252 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | 0.010627 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.007929 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | -0.007803 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | 0.009106 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | -0.013010 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | -0.018137 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.011954 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.017223 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | -0.008835 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.009296 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | (+) 28988 | -0.007596 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | (-) 28988 | 0.008384 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.010025 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.011589 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.011703 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.013594 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | 0.009037 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | 0.007512 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.020647 |
| 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | -0.010678 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | 0.012037 |
| 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | 0.010266 |
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.009358 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | -0.007616 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | -0.012735 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | 0.017626 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.025206 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | 0.015420 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.022198 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | 0.011842 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.010985 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | -0.011264 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | -0.015583 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.010672 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.014495 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.007447 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.009491 |
| 2 2 3 2 | 19 10 1 1 | 82 122 | (-) 29412 | -0.007918 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | -0.007464 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.019576 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.012637 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9438
Printed all single excitations greater than 0.196956
Printed all double excitations greater than 0.006952
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.3817 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7513 %
Double Excitation Contribution (+/-): 0.9453 % / 2.3035 %
||T1||/||T2|| : 5.4572
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 | | 0.419873 |
| 2 3 | 2 1 | 65 | | 0.512450 |
| 3 2 | 1 1 | 33 | | 0.420045 |
| 3 2 | 2 1 | 34 | | 0.512677 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.009031 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.010467 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | 0.013190 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | -0.017288 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.025656 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.015963 |
| 4 1 1 1 | 1 11 1 2 | 1 67 | (-) 24161 | -0.008872 |
| 4 1 1 1 | 5 11 1 2 | 5 67 | (-) 24165 | -0.008751 |
| 4 1 1 1 | 16 11 2 2 | 32 67 | (-) 24192 | -0.007743 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.011010 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.015397 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.022532 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.013272 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.020419 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.012389 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.010591 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.024077 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | -0.013455 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | 0.012877 |
| 3 1 2 1 | 9 7 1 2 | 41 63 | (-) 23825 | 0.007901 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | 0.012781 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | -0.015514 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.020513 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.022964 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | 0.007647 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.014156 |
| 3 1 2 1 | 4 11 1 2 | 36 67 | (-) 24196 | -0.007467 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.008483 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.009276 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | 0.007549 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.012629 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.013818 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.007590 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.008767 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.010214 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.024634 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.014582 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.019607 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.020618 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.014384 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.011761 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.015837 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.017429 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.008977 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.010352 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.008405 |
| 2 1 3 1 | 5 6 1 2 | 68 62 | (-) 23758 | -0.007281 |
| 2 1 3 1 | 7 6 1 2 | 70 62 | (+) 23760 | 0.007353 |
| 2 1 3 1 | 7 6 1 2 | 70 62 | (-) 23760 | -0.008195 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | -0.008282 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | 0.009176 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | (+) 23762 | -0.008764 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | (-) 23762 | 0.009704 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | -0.013747 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | 0.015560 |
| 2 1 3 1 | 15 6 1 2 | 78 62 | (+) 23768 | 0.007305 |
| 2 1 3 1 | 15 6 1 2 | 78 62 | (-) 23768 | -0.008153 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | 0.009412 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | -0.010963 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | -0.010955 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | 0.012806 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.017447 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.020442 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | (+) 23850 | 0.009095 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | -0.010693 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | -0.008521 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | 0.010334 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | -0.008479 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | 0.009272 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | 0.007546 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | -0.012624 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | 0.013812 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.011006 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.015390 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.022523 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.013267 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.020411 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.012384 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.010587 |
| 4 2 1 2 | 10 8 1 1 | 10 120 | (-) 29152 | -0.007278 |
| 4 2 1 2 | 12 8 1 1 | 12 120 | (+) 29154 | 0.007350 |
| 4 2 1 2 | 12 8 1 1 | 12 120 | (-) 29154 | -0.008191 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | -0.008278 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | 0.009172 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | (+) 29156 | -0.008760 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | (-) 29156 | 0.009700 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | -0.013741 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | 0.015553 |
| 4 2 1 2 | 4 8 2 1 | 20 120 | (+) 29162 | 0.007302 |
| 4 2 1 2 | 4 8 2 1 | 20 120 | (-) 29162 | -0.008149 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | 0.009408 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.010959 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | -0.010950 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | 0.012800 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | -0.017280 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | -0.025645 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.015956 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.024067 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | -0.013449 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.012871 |
| 4 2 1 2 | 14 9 1 1 | 14 121 | (-) 29250 | 0.007898 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | 0.007586 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | -0.008764 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.009028 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.010462 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.024623 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | 0.012776 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.019599 |
| 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | -0.020504 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.014378 |
| 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | -0.007643 |
| 3 2 2 2 | 5 12 1 1 | 37 124 | (-) 29555 | -0.007739 |
| 3 2 2 2 | 9 12 1 1 | 41 124 | (-) 29559 | -0.007463 |
| 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | -0.008974 |
| 3 2 2 2 | 28 21 1 1 | 60 133 | (+) 30424 | -0.009091 |
| 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | 0.008517 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.010210 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.014576 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.020609 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.011756 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.017421 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.010348 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.008401 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | -0.015507 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | -0.022954 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.014150 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.020433 |
| 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | -0.010689 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.010329 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.013185 |
| 2 2 3 2 | 5 12 1 1 | 68 124 | (-) 29586 | -0.008869 |
| 2 2 3 2 | 9 12 1 1 | 72 124 | (-) 29590 | -0.008747 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.015831 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.017439 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9502
Printed all single excitations greater than 0.196724
Printed all double excitations greater than 0.007210
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= 0.310173
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.306834 8.349389
2 0.310238 8.442005
Converged root to diff. -0.000065 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -106.992737905465646
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3494 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1830 %
Double Excitation Contribution (+/-): 0.6972 % / 2.1198 %
||T1||/||T2|| : 5.8735
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 | | 0.536340 |
| 2 3 | 2 1 | 65 | | -0.371992 |
| 3 2 | 1 1 | 33 | | 0.536341 |
| 3 2 | 2 1 | 34 | | -0.371991 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.011395 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.013251 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | -0.008363 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.012171 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.017541 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.011620 |
| 4 1 1 1 | 15 9 1 2 | 15 65 | (-) 23987 | 0.007635 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | 0.007700 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | 0.007416 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.013084 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.018258 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.026797 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.016601 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.025196 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.014350 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.013405 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | 0.008182 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.017072 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | 0.008888 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.009305 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | -0.007243 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.010930 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | -0.010124 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.015326 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.010466 |
| 2 1 3 1 | 19 4 1 2 | 82 60 | (+) 23584 | 0.006977 |
| 2 1 3 1 | 19 4 1 2 | 82 60 | (-) 23584 | -0.007458 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | 0.007963 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | -0.008542 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.008929 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.009894 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | -0.009127 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | 0.009899 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.014604 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.016346 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | (+) 23594 | 0.007345 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | (-) 23594 | -0.008128 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.009712 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.011246 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.011908 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.008209 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.016593 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.019126 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.023930 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.011167 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.014671 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.018414 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.021394 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.009843 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.011535 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.008913 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.010693 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | (-) 23762 | -0.007214 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | 0.009198 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.010610 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | -0.006874 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.007983 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | 0.007882 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | -0.009212 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.012114 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.014484 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | 0.006758 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.007510 |
| 4 2 1 2 | 8 6 2 1 | 24 118 | (+) 28978 | 0.006977 |
| 4 2 1 2 | 8 6 2 1 | 24 118 | (-) 28978 | -0.007458 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | 0.007963 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | -0.008542 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | -0.008929 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | 0.009894 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | -0.009127 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | 0.009899 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | -0.014604 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | 0.016346 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.013084 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.018258 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.026797 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.016601 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.025196 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.014350 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.013405 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | 0.008182 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | (-) 29156 | -0.007214 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | 0.009198 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | -0.010610 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | -0.006874 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.007983 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | 0.007882 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | -0.009212 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.012171 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.017541 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.011620 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.017072 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | 0.008888 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | -0.009305 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | (+) 28988 | 0.007345 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | (-) 28988 | -0.008128 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | 0.009712 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | -0.011246 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.011395 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.013251 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.008209 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | -0.007243 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.019126 |
| 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.010124 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.011167 |
| 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | -0.009843 |
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | 0.008913 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | 0.007416 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.011908 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.016593 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.023930 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.014671 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.021394 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.011535 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.010693 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.010930 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.015326 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.010466 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.014484 |
| 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | 0.006758 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | -0.007510 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | -0.008363 |
| 2 2 3 2 | 19 10 1 1 | 82 122 | (-) 29412 | 0.007635 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | 0.007700 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.018414 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.012114 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9340
Printed all single excitations greater than 0.197163
Printed all double excitations greater than 0.006714
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4420 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0648 %
Double Excitation Contribution (+/-): 0.7319 % / 2.2033 %
||T1||/||T2|| : 5.7505
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 | | -0.548249 |
| 2 3 | 2 1 | 65 | | 0.366396 |
| 3 2 | 1 1 | 33 | | 0.548250 |
| 3 2 | 2 1 | 34 | | -0.366396 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.011647 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.013540 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | -0.009302 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.012758 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.017825 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.011773 |
| 4 1 1 1 | 15 9 1 2 | 15 65 | (-) 23987 | 0.007832 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | 0.007420 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | 0.007591 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.013989 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.019152 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.027760 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.017199 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.025928 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.014722 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.013761 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | 0.008385 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.017060 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | 0.008799 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.009253 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | -0.007236 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.010963 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | -0.010402 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.015245 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.010475 |
| 2 1 3 1 | 19 4 1 2 | 82 60 | (+) 23584 | 0.007166 |
| 2 1 3 1 | 19 4 1 2 | 82 60 | (-) 23584 | -0.007646 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | 0.008170 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | -0.008756 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.009148 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.010153 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | -0.009358 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | 0.010134 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.014967 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.016739 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | (+) 23594 | 0.007507 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | (-) 23594 | -0.008300 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.009930 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.011497 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.012268 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.008730 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.017086 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.020074 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.024602 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.011722 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.015064 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.019273 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.021908 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.010198 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.011780 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.009291 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.010919 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | (-) 23762 | -0.007137 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | 0.009089 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.010471 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.007870 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | 0.007763 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | -0.009067 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.012458 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.014324 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.007403 |
| 4 2 1 2 | 8 6 2 1 | 24 118 | (+) 28978 | -0.007166 |
| 4 2 1 2 | 8 6 2 1 | 24 118 | (-) 28978 | 0.007646 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | -0.008170 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | 0.008756 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | 0.009148 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.010153 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | 0.009358 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | -0.010134 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | 0.014967 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | -0.016739 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | -0.013989 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | 0.019152 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.027760 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | 0.017199 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.025928 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | 0.014722 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.013761 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | -0.008385 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | (-) 29156 | 0.007137 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | -0.009089 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | 0.010471 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.007870 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | -0.007763 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | 0.009067 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | -0.012758 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | -0.017825 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.011773 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.017060 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | -0.008799 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.009253 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | (+) 28988 | -0.007507 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | (-) 28988 | 0.008300 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.009930 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.011497 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.011647 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.013540 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | 0.008730 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | 0.007236 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.020074 |
| 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | -0.010402 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | 0.011722 |
| 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | 0.010198 |
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.009291 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | -0.007591 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | -0.012268 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | 0.017086 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.024602 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | 0.015064 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.021908 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | 0.011780 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.010919 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | -0.010963 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | -0.015245 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.010475 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.014324 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.007403 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.009302 |
| 2 2 3 2 | 19 10 1 1 | 82 122 | (-) 29412 | -0.007832 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | -0.007420 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.019273 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.012458 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9438
Printed all single excitations greater than 0.197043
Printed all double excitations greater than 0.006853
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.306834
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.306831 8.349286
Converged root to diff. 0.000004 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -106.996145279935277
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3493 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1861 %
Double Excitation Contribution (+/-): 0.6963 % / 2.1176 %
||T1||/||T2|| : 5.8769
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 | | 0.536356 |
| 2 3 | 2 1 | 65 | | -0.371992 |
| 3 2 | 1 1 | 33 | | 0.536356 |
| 3 2 | 2 1 | 34 | | -0.371992 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.011391 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.013247 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | -0.008358 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.012161 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.017528 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.011613 |
| 4 1 1 1 | 15 9 1 2 | 15 65 | (-) 23987 | 0.007635 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | 0.007702 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | 0.007414 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.013066 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.018233 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.026767 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.016586 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.025185 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.014346 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.013402 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | 0.008183 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.017069 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | 0.008888 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.009305 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | -0.007238 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.010922 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | -0.010113 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.015317 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.010461 |
| 2 1 3 1 | 19 4 1 2 | 82 60 | (+) 23584 | 0.006969 |
| 2 1 3 1 | 19 4 1 2 | 82 60 | (-) 23584 | -0.007449 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | 0.007954 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | -0.008532 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.008916 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.009880 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | -0.009118 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | 0.009890 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.014592 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.016333 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | (+) 23594 | 0.007340 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | (-) 23594 | -0.008123 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.009707 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.011240 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.011891 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.008196 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.016574 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.019100 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.023906 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.011155 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.014659 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.018401 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.021382 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.009839 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.011530 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.008911 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.010691 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | (-) 23762 | -0.007210 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | 0.009193 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.010605 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | -0.006872 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.007980 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | 0.007882 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | -0.009211 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.012108 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.014481 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | 0.006758 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.007510 |
| 4 2 1 2 | 8 6 2 1 | 24 118 | (+) 28978 | 0.006969 |
| 4 2 1 2 | 8 6 2 1 | 24 118 | (-) 28978 | -0.007449 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | 0.007954 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | -0.008532 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | -0.008916 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | 0.009880 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | -0.009118 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | 0.009890 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | -0.014592 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | 0.016333 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.013066 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.018233 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.026767 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.016586 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.025185 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.014346 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.013402 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | 0.008183 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | (-) 29156 | -0.007210 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | 0.009193 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | -0.010605 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | -0.006872 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.007980 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | 0.007882 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | -0.009211 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.012161 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.017528 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.011613 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.017069 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | 0.008888 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | -0.009305 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | (+) 28988 | 0.007340 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | (-) 28988 | -0.008123 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | 0.009707 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | -0.011240 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.011391 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.013247 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.008196 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | -0.007238 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.019100 |
| 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.010113 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.011155 |
| 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | -0.009839 |
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | 0.008911 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | 0.007414 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.011891 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.016574 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.023906 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.014659 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.021382 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.011530 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.010691 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.010922 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.015317 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.010461 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.014481 |
| 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | 0.006758 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | -0.007510 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | -0.008358 |
| 2 2 3 2 | 19 10 1 1 | 82 122 | (-) 29412 | 0.007635 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | 0.007702 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.018401 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.012108 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9340
Printed all single excitations greater than 0.197166
Printed all double excitations greater than 0.006710
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -106.9908046130
Total MP2 energy: -107.2974713960
Total CC2 energy: -107.3015511422
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2251605 | 6.12693 | 49417.026 | 91.91 |
| ^1A1 | 2 | 0.2782413 | 7.57133 | 61066.896 | 92.19 |
| ^1A1 | 3 | 0.2835984 | 7.71710 | 62242.644 | 91.10 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2241980 | 6.10074 | 49205.775 | 96.78 |
| ^3A1 | 2 | 0.2737415 | 7.44889 | 60079.320 | 97.33 |
| ^3A1 | 3 | 0.2770569 | 7.53910 | 60806.971 | 97.19 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2145383 | 5.83788 | 47085.708 | 91.80 |
| ^1B1 | 2 | 0.2898318 | 7.88672 | 63610.731 | 92.01 |
| ^1B1 | 3 | 0.2941628 | 8.00458 | 64561.263 | 92.00 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2140498 | 5.82459 | 46978.494 | 97.01 |
| ^3B1 | 2 | 0.2889038 | 7.86147 | 63407.044 | 96.91 |
| ^3B1 | 3 | 0.2921485 | 7.94977 | 64119.184 | 97.04 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2145383 | 5.83788 | 47085.708 | 91.80 |
| ^1B2 | 2 | 0.2898318 | 7.88672 | 63610.731 | 92.01 |
| ^1B2 | 3 | 0.2941628 | 8.00458 | 64561.263 | 92.00 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2140498 | 5.82459 | 46978.494 | 97.01 |
| ^3B2 | 2 | 0.2889038 | 7.86147 | 63407.044 | 96.91 |
| ^3B2 | 3 | 0.2921485 | 7.94977 | 64119.184 | 97.04 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2782414 | 7.57133 | 61066.933 | 91.88 |
| ^1A2 | 2 | 0.2794618 | 7.60454 | 61334.782 | 92.13 |
| ^1A2 | 3 | 0.3445364 | 9.37531 | 75616.996 | 91.57 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2770553 | 7.53906 | 60806.604 | 97.19 |
| ^3A2 | 2 | 0.2792187 | 7.59793 | 61281.425 | 97.05 |
| ^3A2 | 3 | 0.3440936 | 9.36326 | 75519.818 | 96.82 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -107.0763906006
2 ^1A1 -107.0233098908
3 ^1A1 -107.0179527855
1 ^3A1 -107.0773531328
2 ^3A1 -107.0278096155
3 ^3A1 -107.0244941947
1 ^1B1 -107.0870128672
2 ^1B1 -107.0117193245
3 ^1B1 -107.0073883788
1 ^3B1 -107.0875013719
2 ^3B1 -107.0126473895
3 ^3B1 -107.0094026430
1 ^1B2 -107.0870128672
2 ^1B2 -107.0117193245
3 ^1B2 -107.0073883788
1 ^3B2 -107.0875013719
2 ^3B2 -107.0126473895
3 ^3B2 -107.0094026430
1 ^1A2 -107.0233097219
2 ^1A2 -107.0220893086
3 ^1A2 -106.9570147530
1 ^3A2 -107.0244958645
2 ^3A2 -107.0223324209
3 ^3A2 -106.9574575284
Total SCF energy: -106.9908046130
Total RSTAR energy: -107.3015511422
Total CCSD energy: -107.2924868880
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2660795 | 7.24039 | 58397.705 | 95.34 |
| ^1A1 | 2 | 0.3104573 | 8.44797 | 68137.490 | 95.21 |
| ^1A1 | 3 | 0.3259149 | 8.86860 | 71530.050 | 95.07 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2635298 | 7.17101 | 57838.104 | 98.37 |
| ^3A1 | 2 | 0.3017910 | 8.21215 | 66235.464 | 98.58 |
| ^3A1 | 3 | 0.3073264 | 8.36278 | 67450.355 | 98.49 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2503214 | 6.81159 | 54939.200 | 95.12 |
| ^1B1 | 2 | 0.3274426 | 8.91017 | 71865.339 | 95.36 |
| ^1B1 | 3 | 0.3294914 | 8.96592 | 72315.010 | 95.26 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2477824 | 6.74250 | 54381.955 | 98.39 |
| ^3B1 | 2 | 0.3251540 | 8.84789 | 71363.058 | 98.43 |
| ^3B1 | 3 | 0.3258586 | 8.86706 | 71517.687 | 98.43 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2503214 | 6.81159 | 54939.200 | 95.12 |
| ^1B2 | 2 | 0.3274426 | 8.91017 | 71865.339 | 95.36 |
| ^1B2 | 3 | 0.3294914 | 8.96592 | 72315.010 | 95.26 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2477824 | 6.74250 | 54381.955 | 98.39 |
| ^3B2 | 2 | 0.3251540 | 8.84789 | 71363.058 | 98.43 |
| ^3B2 | 3 | 0.3258586 | 8.86706 | 71517.687 | 98.43 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3104584 | 8.44800 | 68137.746 | 95.07 |
| ^1A2 | 2 | 0.3117434 | 8.48297 | 68419.759 | 95.30 |
| ^1A2 | 3 | 0.3840536 | 10.45063 | 84290.028 | 95.23 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3073253 | 8.36275 | 67450.105 | 98.49 |
| ^3A2 | 2 | 0.3113308 | 8.47174 | 68329.211 | 98.42 |
| ^3A2 | 3 | 0.3831883 | 10.42708 | 84100.107 | 98.39 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -107.0264073623
2 ^1A1 -106.9820296363
3 ^1A1 -106.9665719951
1 ^3A1 -107.0289570940
2 ^3A1 -106.9906959045
3 ^3A1 -106.9851604527
1 ^1B1 -107.0421654700
2 ^1B1 -106.9650443059
3 ^1B1 -106.9629954578
1 ^3B1 -107.0447044686
2 ^3B1 -106.9673328681
3 ^3B1 -106.9666283278
1 ^1B2 -107.0421654700
2 ^1B2 -106.9650443059
3 ^1B2 -106.9629954578
1 ^3B2 -107.0447044686
2 ^3B2 -106.9673328681
3 ^3B2 -106.9666283278
1 ^1A2 -106.9820284733
2 ^1A2 -106.9807435273
3 ^1A2 -106.9084332599
1 ^3A2 -106.9851615936
2 ^3A2 -106.9811560921
3 ^3A2 -106.9092986005
Total SCF energy: -106.9908046130
Total RSTAR energy: -107.2924868880
Total CC3 energy: -107.3029758976
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2615393 | 7.11685 | 57401.250 | 91.01 |
| ^1A1 | 2 | 0.3091234 | 8.41168 | 67844.754 | 91.74 |
| ^1A1 | 3 | 0.3213086 | 8.74325 | 70519.085 | 90.30 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2597218 | 7.06739 | 57002.340 | 96.48 |
| ^3A1 | 2 | 0.3022265 | 8.22400 | 66331.056 | 97.36 |
| ^3A1 | 3 | 0.3068278 | 8.34921 | 67340.912 | 97.19 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2475406 | 6.73592 | 54328.881 | 91.14 |
| ^1B1 | 2 | 0.3244802 | 8.82955 | 71215.167 | 91.38 |
| ^1B1 | 3 | 0.3278589 | 8.92150 | 71956.715 | 91.43 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2458930 | 6.69109 | 53967.267 | 96.83 |
| ^3B1 | 2 | 0.3228230 | 8.78446 | 70851.460 | 96.82 |
| ^3B1 | 3 | 0.3248681 | 8.84011 | 71300.302 | 96.94 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2475406 | 6.73592 | 54328.881 | 91.14 |
| ^1B2 | 2 | 0.3244802 | 8.82955 | 71215.167 | 91.38 |
| ^1B2 | 3 | 0.3278589 | 8.92150 | 71956.715 | 91.43 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2458930 | 6.69109 | 53967.267 | 96.83 |
| ^3B2 | 2 | 0.3228230 | 8.78446 | 70851.460 | 96.82 |
| ^3B2 | 3 | 0.3248681 | 8.84011 | 71300.302 | 96.94 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3091244 | 8.41170 | 67844.965 | 91.44 |
| ^1A2 | 2 | 0.3104630 | 8.44813 | 68138.742 | 91.63 |
| ^1A2 | 3 | 0.3821790 | 10.39962 | 83878.605 | 91.18 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3068306 | 8.34929 | 67341.536 | 97.19 |
| ^3A2 | 2 | 0.3102380 | 8.44201 | 68089.368 | 97.06 |
| ^3A2 | 3 | 0.3815192 | 10.38167 | 83733.788 | 96.75 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -107.0414365554
2 ^1A1 -106.9938524526
3 ^1A1 -106.9816672999
1 ^3A1 -107.0432541223
2 ^3A1 -107.0007493673
3 ^3A1 -106.9961481216
1 ^1B1 -107.0554352980
2 ^1B1 -106.9784957179
3 ^1B1 -106.9751169775
1 ^3B1 -107.0570829337
2 ^3B1 -106.9801528891
3 ^3B1 -106.9781078159
1 ^1B2 -107.0554352980
2 ^1B2 -106.9784957179
3 ^1B2 -106.9751169775
1 ^3B2 -107.0570829337
2 ^3B2 -106.9801528891
3 ^3B2 -106.9781078159
1 ^1A2 -106.9938514886
2 ^1A2 -106.9925129432
3 ^1A2 -106.9207968497
1 ^3A2 -106.9961452799
2 ^3A2 -106.9927379055
3 ^3A2 -106.9214566833
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 23959.412 6060.981
Date and time (Linux) : Wed Jan 22 23:44:46 2020
Host name : nazare074.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 6 hours 39 minutes 26 seconds
Total wall time used in DALTON: 1 hour 41 minutes 3 seconds
Date and time (Linux) : Wed Jan 22 23:44:46 2020
Host name : nazare074.cluster
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