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BSE-PES/Data/diatomics/LIF/QZ-FC/lif_lif-21.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Jan 22 21:03:35 2020
Host name : nazare095.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 2.100
*******************************************************************
*********** 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 0.56636347 Isotope 1
3 : 0.00000000 0.00000000 -1.53363653 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 -1.5336365256
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.5663634744
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 : 1.111272 0.000000
Max interatomic separation is 1.1113 Angstrom ( 2.1000 Bohr)
between atoms 2 and 1, "F " and "Li ".
Min YX interatomic separation is 1.1113 Angstrom ( 2.1000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F Li 1.111272
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 6.327525 0.000000 1.000000 0.000000
IC 6.327525 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 79869.93 MHz ( 2.664174 cm-1)
@ Nuclear repulsion energy : 12.857142857143 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 0.49636169 1.26162550 4.20832969
Time used in DERHAM is 0.18 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 6.52 seconds
Total CPU time used in HERMIT: 6.99 seconds
Total wall time used in HERMIT: 1.76 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
-26.383409 -2.629081 -1.527804 -0.663935 -0.180053
-0.104918
Huckel EWMO eigenvalues for symmetry : 2
-0.740977 -0.119023
Huckel EWMO eigenvalues for symmetry : 3
-0.740977 -0.119023
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Jan 22 21:03:37 2020
Host name : nazare095.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 1.26 seconds
WALL time used in FORMSUP is 0.68 seconds
@ 1 -106.683178228 2.11D+00 -1.07D+02 4 1 1 0
Virial theorem: -V/T = 1.965330
@ MULPOP Li 0.90; F -0.90;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -106.819533968 7.41D-01 -1.36D-01 4 1 1 0
Virial theorem: -V/T = 1.999555
@ MULPOP Li 0.58; F -0.58;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -106.840583633 2.02D-01 -2.10D-02 4 1 1 0
Virial theorem: -V/T = 1.987048
@ MULPOP Li 0.59; F -0.59;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -106.843583574 4.28D-02 -3.00D-03 4 1 1 0
Virial theorem: -V/T = 1.989820
@ MULPOP Li 0.56; F -0.56;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -106.843971997 1.08D-02 -3.88D-04 4 1 1 0
Virial theorem: -V/T = 1.989718
@ MULPOP Li 0.55; F -0.55;
-----------------------------------------------------------------------------
@ 6 -106.844001633 2.27D-03 -2.96D-05 4 1 1 0
Virial theorem: -V/T = 1.989733
@ MULPOP Li 0.55; F -0.55;
-----------------------------------------------------------------------------
@ 7 -106.844002843 3.96D-04 -1.21D-06 4 1 1 0
Virial theorem: -V/T = 1.989742
@ MULPOP Li 0.55; F -0.55;
-----------------------------------------------------------------------------
@ 8 -106.844002864 5.43D-05 -2.14D-08 4 1 1 0
Virial theorem: -V/T = 1.989742
@ MULPOP Li 0.55; F -0.55;
-----------------------------------------------------------------------------
@ 9 -106.844002864 1.02D-05 -4.82D-10 4 1 1 0
Virial theorem: -V/T = 1.989742
@ MULPOP Li 0.55; F -0.55;
-----------------------------------------------------------------------------
@ 10 -106.844002864 2.14D-06 -1.48D-11 4 1 1 0
Virial theorem: -V/T = 1.989742
@ MULPOP Li 0.55; F -0.55;
-----------------------------------------------------------------------------
@ 11 -106.844002864 4.21D-07 -6.11D-13 4 1 1 0
@ *** DIIS converged in 11 iterations !
@ Converged SCF energy, gradient: -106.844002864454 4.21D-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 -26.12614651 -2.40627478 -1.41212213 -0.53075513 0.00413036
0.04667403 0.06424533 0.13738652 0.17328820 0.19022262
0.21569426 0.34954310 0.43893448 0.44413112 0.47061266
0.50881351 0.59569444 0.74031536 0.86938701 0.96782252
1.00987536 1.03975952 1.21211306 1.26383359
2 B1 -0.54260394 0.03512362 0.12182156 0.19633998 0.32473136
0.46332242 0.49921429 0.57532230 0.69540089 0.95744741
1.12769341 1.26120804 1.37186929 1.37542868 1.46936013
1.59350354 1.97030601 2.59698143 3.23847315 4.33742660
4.80023016
3 B2 -0.54260394 0.03512362 0.12182156 0.19633998 0.32473136
0.46332242 0.49921429 0.57532230 0.69540089 0.95744741
1.12769341 1.26120804 1.37186929 1.37542868 1.46936013
1.59350354 1.97030601 2.59698143 3.23847315 4.33742660
4.80023016
4 A2 0.17328820 0.47061266 0.50881351 1.00987536 1.21211306
1.26383359 1.33388620 2.00030603 2.41741069 4.85166842
5.96863049 12.06085630 12.07636729 15.23437765 15.55461992
31.90080677
E(LUMO) : 0.00413036 au (symmetry 1)
- E(HOMO) : -0.53075513 au (symmetry 1)
------------------------------------------
gap : 0.53488549 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 3.070 1.132
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -106.844002864454
@ Nuclear repulsion: 12.857142857143
@ Electronic energy: -119.701145721597
@ Final gradient norm: 0.000000420744
Date and time (Linux) : Wed Jan 22 21:03:38 2020
Host name : nazare095.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 0.0001 0.9783 0.1598 -0.0492 -0.0059 0.0355 -0.0454
2 Li :s 0.0002 0.0302 -0.1429 0.2509 -0.0997 0.0736 0.0582
3 Li :s 0.0007 0.0126 -0.0702 -0.0044 -11.7880 12.9434 -36.8002
4 Li :s 0.0012 -0.0775 0.0258 -0.0115 20.5667 -26.8581 63.3846
5 Li :s -0.0000 0.0030 -0.0012 0.0007 -2.9334 2.9828 -6.1480
6 Li :pz 0.0000 -0.0021 -0.0802 0.1640 0.0198 0.0090 -0.0264
7 Li :pz 0.0010 -0.1113 0.1225 -0.0919 -0.2462 -2.4977 -1.2889
8 Li :pz 0.0000 -0.0029 0.0013 -0.0268 -0.0733 -1.0998 -1.0843
9 Li :pz -0.0000 0.0005 -0.0002 0.0027 0.4952 1.3783 0.7192
10 Li :dxx 0.0000 0.0005 0.0035 -0.0122 0.0362 0.0312 0.0869
11 Li :dyy 0.0000 0.0005 0.0035 -0.0122 0.0362 0.0312 0.0869
12 Li :dzz 0.0000 -0.0082 -0.0092 0.0127 -0.0433 -0.4384 -0.1442
13 Li :dxx -0.0003 0.0022 0.0063 0.0079 -0.1254 0.3437 -0.2006
14 Li :dyy -0.0003 0.0022 0.0063 0.0079 -0.1254 0.3437 -0.2006
15 Li :dzz -0.0001 0.0042 0.0118 0.0231 0.0461 1.0750 0.0947
16 Li :dxx -0.0002 0.0106 -0.0022 0.0016 -2.2242 3.0660 -6.9215
17 Li :dyy -0.0002 0.0106 -0.0022 0.0016 -2.2242 3.0660 -6.9215
18 Li :dzz -0.0002 0.0113 -0.0052 -0.0158 -2.2735 2.8912 -6.9142
19 Li :fxxz -0.0000 0.0084 -0.0109 0.0060 0.0183 0.1374 0.0664
20 Li :fyyz -0.0000 0.0084 -0.0109 0.0060 0.0183 0.1374 0.0664
21 Li :fzzz -0.0000 0.0053 -0.0147 0.0140 -0.0025 0.0077 -0.0110
22 Li :fxxz -0.0001 0.0081 -0.0096 0.0095 0.0366 0.2733 0.1524
23 Li :fyyz -0.0001 0.0081 -0.0096 0.0095 0.0366 0.2733 0.1524
24 Li :fzzz -0.0001 0.0088 -0.0105 0.0067 0.0417 0.2902 0.1667
25 Li :g500 0.0000 0.0003 0.0000 -0.0010 0.0073 0.0041 0.0132
26 Li :g500 0.0000 0.0006 0.0001 -0.0020 0.0146 0.0083 0.0263
27 Li :g500 0.0000 0.0001 -0.0006 -0.0035 -0.0014 -0.0716 -0.0086
28 Li :g500 0.0000 0.0003 0.0000 -0.0010 0.0073 0.0041 0.0132
29 Li :g500 0.0000 0.0001 -0.0006 -0.0035 -0.0014 -0.0716 -0.0086
30 Li :g500 0.0000 -0.0006 -0.0014 -0.0017 -0.0117 -0.0929 -0.0330
31 F :s 1.0018 -0.0027 0.0080 0.0019 -0.0007 -0.0002 -0.0014
32 F :s 0.0079 0.1392 -0.9380 -0.0168 0.0208 -0.0343 -0.0343
33 F :s 0.0003 -0.0048 0.0044 -0.0265 0.0096 0.0052 0.0158
34 F :s -0.0025 0.0001 -0.0032 0.0096 0.0150 -0.0147 0.0105
35 F :s -0.0049 0.0386 0.0097 -0.0053 0.1841 1.9500 0.9604
36 F :pz -0.0003 -0.0816 0.0353 -0.9777 0.0150 -0.0400 -0.0193
37 F :pz -0.0000 0.0006 -0.0019 -0.0139 0.0090 0.0977 0.0423
38 F :pz 0.0000 -0.0007 0.0086 0.0941 -0.0416 -0.4173 -0.1821
39 F :pz 0.0004 0.0011 -0.0011 -0.0482 -0.0464 -0.4748 -0.2647
46 F :dxx 0.0003 -0.0028 -0.0007 -0.0177 0.0087 -0.0028 0.0144
47 F :dyy 0.0003 -0.0028 -0.0007 -0.0177 0.0087 -0.0028 0.0144
48 F :dzz 0.0003 0.0039 -0.0093 -0.0070 0.0108 0.0265 0.0202
52 F :fxxz 0.0000 0.0005 0.0001 -0.0095 0.0038 0.0357 0.0153
53 F :fyyz 0.0000 0.0005 0.0001 -0.0095 0.0038 0.0357 0.0153
54 F :fzzz 0.0000 -0.0013 0.0016 -0.0128 0.0033 0.0346 0.0148
Orbital 8 9 10 11 12 13 14
1 Li :s 0.0457 -0.0000 0.0584 0.0245 -0.0929 0.0306 0.2476
2 Li :s 0.0796 -0.0000 0.2536 -0.0721 -0.0520 0.2717 0.4524
3 Li :s 23.8612 -0.0000 61.0500 -15.0867 -37.9262 -58.0392 -25.9296
4 Li :s -50.9220 0.0000-101.3336 19.3761 87.3105 92.0354 18.8927
5 Li :s 3.6288 -0.0000 6.5173 -1.1629 -4.2513 -4.3879 -1.0535
6 Li :pz 0.0030 0.0000 -0.0524 0.0232 -0.0629 -0.0433 -0.0244
7 Li :pz -5.8222 -0.0000 1.8564 -4.3455 13.5507 -6.1342 -15.9283
8 Li :pz -2.3399 -0.0000 0.6479 -2.6346 2.6021 -1.5683 -1.2785
9 Li :pz 1.0288 0.0000 -0.2270 0.8835 -0.6755 0.4065 0.2799
10 Li :dxx -0.0888 0.4173 0.0409 0.3422 -0.0209 -0.3324 0.0212
11 Li :dyy -0.0888 -0.4173 0.0409 0.3422 -0.0209 -0.3324 0.0212
12 Li :dzz -0.5627 -0.0000 0.0092 -1.2385 1.3232 -0.7163 -2.4670
13 Li :dxx 1.5310 -1.8735 -0.4433 -0.6197 -2.4965 2.6667 1.8766
14 Li :dyy 1.5310 1.8735 -0.4433 -0.6197 -2.4965 2.6667 1.8766
15 Li :dzz 0.6784 0.0000 0.7367 3.4454 -1.4353 0.7703 6.2500
16 Li :dxx 5.6535 0.9180 11.9848 -1.8077 -10.8130 -11.7397 -1.9048
17 Li :dyy 5.6535 -0.9180 11.9848 -1.8077 -10.8130 -11.7397 -1.9048
18 Li :dzz 6.4745 0.0000 11.2984 -3.0968 -11.4831 -11.0771 -2.5191
19 Li :fxxz 0.2886 0.0131 -0.0760 0.3403 -0.6323 0.3711 0.3297
20 Li :fyyz 0.2886 -0.0131 -0.0760 0.3403 -0.6323 0.3711 0.3297
21 Li :fzzz 0.0354 -0.0000 0.0076 -0.0168 -0.0567 -0.0046 -0.0663
22 Li :fxxz 0.6440 -0.0356 -0.2649 0.5150 -1.5326 0.6367 2.0071
23 Li :fyyz 0.6440 0.0356 -0.2649 0.5150 -1.5326 0.6367 2.0071
24 Li :fzzz 0.6283 0.0000 -0.2218 0.7282 -1.4483 0.8932 1.0372
25 Li :g500 -0.0480 0.1423 0.0360 0.0840 0.0380 -0.1552 0.0161
26 Li :g500 -0.0960 0.0000 0.0720 0.1679 0.0760 -0.3104 0.0322
27 Li :g500 -0.0916 0.1432 0.0110 -0.1656 0.1564 -0.2119 -0.5722
28 Li :g500 -0.0480 -0.1423 0.0360 0.0840 0.0380 -0.1552 0.0161
29 Li :g500 -0.0916 -0.1432 0.0110 -0.1656 0.1564 -0.2119 -0.5722
30 Li :g500 -0.0767 -0.0000 -0.0112 -0.2934 0.1964 -0.0975 -0.6939
31 F :s 0.0074 0.0000 -0.0033 -0.0135 -0.0160 -0.0070 0.0398
32 F :s 0.1019 0.0000 -0.0234 0.0404 0.0814 -0.1057 0.1355
33 F :s -0.0786 -0.0000 0.0467 0.1953 0.2037 0.0948 -0.5566
34 F :s -0.1854 -0.0000 0.1325 0.4102 0.6037 0.1978 -1.9068
35 F :s 5.3204 0.0000 -2.2075 2.0128 -12.8058 3.6458 19.9378
36 F :pz -0.0273 -0.0000 0.0552 0.0943 0.0436 0.0270 0.0587
37 F :pz 0.2178 -0.0000 -0.0361 0.2463 -0.4452 0.2527 0.0979
38 F :pz -0.9090 0.0000 0.1498 -1.0742 1.8664 -1.0602 -0.4815
39 F :pz -1.1324 -0.0000 0.4588 -0.7519 2.7759 -1.2495 -3.3581
40 F :dxx -0.0020 0.0003 0.0014 0.0054 0.0054 0.0030 -0.0146
41 F :dyy -0.0020 -0.0003 0.0014 0.0054 0.0054 0.0030 -0.0146
42 F :dzz -0.0031 0.0000 0.0009 0.0054 0.0086 0.0008 -0.0154
43 F :dxx -0.0074 0.0002 0.0040 0.0144 0.0178 0.0066 -0.0407
44 F :dyy -0.0074 -0.0002 0.0040 0.0144 0.0178 0.0066 -0.0407
45 F :dzz -0.0026 -0.0000 0.0026 0.0145 0.0084 0.0084 -0.0440
46 F :dxx -0.1079 -0.0002 0.0605 0.2038 0.2794 0.0906 -0.7198
47 F :dyy -0.1079 0.0002 0.0605 0.2038 0.2794 0.0906 -0.7198
48 F :dzz -0.0241 -0.0000 0.0418 0.2527 0.1152 0.1620 -0.6817
52 F :fxxz 0.0764 -0.0001 -0.0119 0.0936 -0.1564 0.0861 0.0416
53 F :fyyz 0.0764 0.0001 -0.0119 0.0936 -0.1564 0.0861 0.0416
54 F :fzzz 0.0741 -0.0000 -0.0102 0.0902 -0.1531 0.0858 0.0366
56 F :g500 -0.0009 -0.0000 0.0009 0.0036 0.0026 0.0024 -0.0112
57 F :g500 -0.0020 0.0001 0.0010 0.0041 0.0050 0.0016 -0.0104
59 F :g500 -0.0020 -0.0001 0.0010 0.0041 0.0050 0.0016 -0.0104
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :px -0.0773 -0.0017 0.0397 -0.0051 0.0744 -0.0003 -0.0000
2 Li :px 0.0039 -0.1554 -0.3657 -0.3722 1.4470 0.3889 0.0000
3 Li :px -0.0196 0.6767 2.2495 1.2125 -2.4917 0.0975 0.0000
4 Li :px 0.0028 -1.3638 -1.2287 -0.4825 0.8171 -0.0355 0.0000
5 Li :dxz -0.0306 0.0883 -0.2179 0.8964 0.4773 0.8286 -0.0000
6 Li :dxz 0.0106 -0.3486 1.0410 -3.9983 -2.5108 -3.6951 0.0000
7 Li :dxz -0.0197 0.1744 -0.6265 1.7726 0.6616 0.9255 0.0000
8 Li :fxxx -0.0031 0.0092 0.0277 0.0054 -0.0726 0.0953 0.0840
9 Li :fxyy -0.0031 0.0092 0.0277 0.0054 -0.0726 0.0953 -0.2519
10 Li :fxzz -0.0128 0.0176 0.0425 0.0636 -0.0940 -0.1985 -0.0000
11 Li :fxxx -0.0040 -0.0287 -0.0834 -0.0296 0.2327 -0.2429 -0.2643
12 Li :fxyy -0.0040 -0.0287 -0.0834 -0.0296 0.2327 -0.2429 0.7929
13 Li :fxzz -0.0031 -0.0318 -0.0751 -0.1760 0.1775 0.9401 -0.0000
14 Li :g500 -0.0006 0.0265 -0.0804 0.2971 0.1846 0.3328 0.0062
15 Li :g500 -0.0006 0.0265 -0.0804 0.2971 0.1846 0.3328 -0.0185
16 Li :g500 -0.0026 0.0288 -0.0747 0.2994 0.1720 0.3566 -0.0000
17 F :px -0.9058 0.0524 -0.1117 -0.1378 -0.1905 0.0405 -0.0000
18 F :px 0.0039 0.0143 0.0165 0.0795 -0.0329 -0.2656 0.0000
19 F :px 0.0163 -0.0643 -0.0719 -0.3416 0.1487 1.1197 0.0000
20 F :px -0.0315 0.0132 -0.0616 0.1418 0.0188 -1.3116 -0.0000
23 F :dxz 0.0179 0.0030 0.0113 0.0185 -0.0276 -0.0644 0.0000
27 F :fxxx -0.0023 0.0065 0.0066 0.0339 -0.0146 -0.1080 -0.0014
28 F :fxyy -0.0023 0.0065 0.0066 0.0339 -0.0146 -0.1080 0.0041
29 F :fxzz -0.0071 0.0073 0.0067 0.0340 -0.0171 -0.1000 0.0000
Orbital 8 9 10 11
1 Li :px 0.0661 -0.3215 0.0147 0.1046
2 Li :px -1.5357 -1.3219 -5.0609 -3.6257
3 Li :px 1.1712 -1.9860 0.1945 0.1674
4 Li :px -0.3168 0.5341 -0.0487 -0.0406
5 Li :dxz 1.8833 0.7327 -1.9189 1.8262
6 Li :dxz -8.8407 -4.0479 3.2175 -10.2213
7 Li :dxz 1.4260 0.5094 -0.7459 0.9946
8 Li :fxxx 0.0072 -0.1469 0.1386 0.2637
9 Li :fxyy 0.0072 -0.1469 0.1386 0.2637
10 Li :fxzz 0.2240 -0.2162 -0.3255 -0.7087
11 Li :fxxx 0.0118 0.5793 0.3919 0.1714
12 Li :fxyy 0.0118 0.5793 0.3919 0.1714
13 Li :fxzz -0.8369 0.1641 -0.6024 -0.0026
14 Li :g500 0.6133 0.2883 -0.5538 0.8106
15 Li :g500 0.6133 0.2883 -0.5538 0.8106
16 Li :g500 0.6009 0.2368 -0.6960 0.7590
17 F :px 0.2781 0.2028 -0.1302 -0.3467
18 F :px 0.3871 0.0579 0.5209 0.3413
19 F :px -1.6547 -0.2441 -2.3249 -1.6177
20 F :px 1.8690 1.5080 6.1943 4.1120
22 F :dxz -0.0009 0.0015 -0.0042 -0.0322
23 F :dxz 0.0129 -0.0482 -0.1737 -0.3454
27 F :fxxx 0.1648 0.0277 0.2350 0.1666
28 F :fxyy 0.1648 0.0277 0.2350 0.1666
29 F :fxzz 0.1666 0.0217 0.2321 0.1833
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :py -0.0773 -0.0017 0.0397 -0.0051 0.0744 -0.0003 -0.0000
2 Li :py 0.0039 -0.1554 -0.3657 -0.3722 1.4470 0.3889 0.0000
3 Li :py -0.0196 0.6767 2.2495 1.2125 -2.4917 0.0975 0.0000
4 Li :py 0.0028 -1.3638 -1.2287 -0.4825 0.8171 -0.0355 0.0000
5 Li :dyz -0.0306 0.0883 -0.2179 0.8964 0.4773 0.8286 -0.0000
6 Li :dyz 0.0106 -0.3486 1.0410 -3.9983 -2.5108 -3.6951 0.0000
7 Li :dyz -0.0197 0.1744 -0.6265 1.7726 0.6616 0.9255 0.0000
8 Li :fxxy -0.0031 0.0092 0.0277 0.0054 -0.0726 0.0953 -0.2519
9 Li :fyyy -0.0031 0.0092 0.0277 0.0054 -0.0726 0.0953 0.0840
10 Li :fyzz -0.0128 0.0176 0.0425 0.0636 -0.0940 -0.1985 -0.0000
11 Li :fxxy -0.0040 -0.0287 -0.0834 -0.0296 0.2327 -0.2429 0.7929
12 Li :fyyy -0.0040 -0.0287 -0.0834 -0.0296 0.2327 -0.2429 -0.2643
13 Li :fyzz -0.0031 -0.0318 -0.0751 -0.1760 0.1775 0.9401 -0.0000
14 Li :g500 -0.0006 0.0265 -0.0804 0.2971 0.1846 0.3328 -0.0185
15 Li :g500 -0.0006 0.0265 -0.0804 0.2971 0.1846 0.3328 0.0062
16 Li :g500 -0.0026 0.0288 -0.0747 0.2994 0.1720 0.3566 0.0000
17 F :py -0.9058 0.0524 -0.1117 -0.1378 -0.1905 0.0405 -0.0000
18 F :py 0.0039 0.0143 0.0165 0.0795 -0.0329 -0.2656 0.0000
19 F :py 0.0163 -0.0643 -0.0719 -0.3416 0.1487 1.1197 0.0000
20 F :py -0.0315 0.0132 -0.0616 0.1418 0.0188 -1.3116 -0.0000
23 F :dyz 0.0179 0.0030 0.0113 0.0185 -0.0276 -0.0644 0.0000
27 F :fxxy -0.0023 0.0065 0.0066 0.0339 -0.0146 -0.1080 0.0041
28 F :fyyy -0.0023 0.0065 0.0066 0.0339 -0.0146 -0.1080 -0.0014
29 F :fyzz -0.0071 0.0073 0.0067 0.0340 -0.0171 -0.1000 0.0000
Orbital 8 9 10 11
1 Li :py 0.0661 -0.3215 0.0147 0.1046
2 Li :py -1.5357 -1.3219 -5.0609 -3.6257
3 Li :py 1.1712 -1.9860 0.1945 0.1674
4 Li :py -0.3168 0.5341 -0.0487 -0.0406
5 Li :dyz 1.8833 0.7327 -1.9189 1.8262
6 Li :dyz -8.8407 -4.0479 3.2175 -10.2213
7 Li :dyz 1.4260 0.5094 -0.7459 0.9946
8 Li :fxxy 0.0072 -0.1469 0.1386 0.2637
9 Li :fyyy 0.0072 -0.1469 0.1386 0.2637
10 Li :fyzz 0.2240 -0.2162 -0.3255 -0.7087
11 Li :fxxy 0.0118 0.5793 0.3919 0.1714
12 Li :fyyy 0.0118 0.5793 0.3919 0.1714
13 Li :fyzz -0.8369 0.1641 -0.6024 -0.0026
14 Li :g500 0.6133 0.2883 -0.5538 0.8106
15 Li :g500 0.6133 0.2883 -0.5538 0.8106
16 Li :g500 0.6009 0.2368 -0.6960 0.7590
17 F :py 0.2781 0.2028 -0.1302 -0.3467
18 F :py 0.3871 0.0579 0.5209 0.3413
19 F :py -1.6547 -0.2441 -2.3249 -1.6177
20 F :py 1.8690 1.5080 6.1943 4.1120
22 F :dyz -0.0009 0.0015 -0.0042 -0.0322
23 F :dyz 0.0129 -0.0482 -0.1737 -0.3454
27 F :fxxy 0.1648 0.0277 0.2350 0.1666
28 F :fyyy 0.1648 0.0277 0.2350 0.1666
29 F :fyzz 0.1666 0.0217 0.2321 0.1833
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :dxy -0.8347 -1.6994 0.8409 -3.0751 -0.0789 -0.0000 0.1078
2 Li :dxy 3.7470 7.8630 -3.8493 11.4949 0.6503 0.0000 -0.2154
3 Li :dxy -1.8360 -1.6411 0.7516 -1.4322 -0.0790 -0.0000 0.0229
4 Li :fxyz -0.0262 0.1901 0.4115 0.0635 0.3642 0.0000 1.5940
5 Li :fxyz 0.0712 -0.6073 -1.1541 -0.0221 -0.1433 -0.0000 -1.0301
6 Li :g500 -0.2846 -0.5971 0.2822 -1.0706 -0.1800 -0.2887 0.0326
7 Li :g500 -0.2846 -0.5971 0.2822 -1.0706 -0.1800 0.2887 0.0326
8 Li :g500 -0.2864 -0.5764 0.3309 -1.1114 0.6483 -0.0000 -0.0705
9 F :dxy -0.0005 0.0013 -0.0002 -0.0035 0.0140 0.0000 0.0090
10 F :dxy -0.0003 -0.0014 -0.0120 -0.0051 -0.0168 -0.0000 0.0046
11 F :dxy 0.0004 -0.0142 -0.0758 -0.0094 -0.2518 -0.0000 -0.0175
13 F :fxyz 0.0002 0.0086 0.0160 0.0084 0.0337 0.0000 0.0285
Orbital 8 9 10
1 Li :dxy -0.8579 -0.5721 0.1700
2 Li :dxy 9.8767 -0.1489 1.0481
3 Li :dxy -0.9514 0.0232 -0.0892
4 Li :fxyz -0.1285 -1.0797 0.3307
5 Li :fxyz 0.0423 0.3149 -0.2192
6 Li :g500 -1.0855 0.0806 -0.1306
7 Li :g500 -1.0855 0.0806 -0.1306
8 Li :g500 -1.1383 -0.4121 -0.1188
9 F :dxy 0.0020 -0.0048 -0.0400
10 F :dxy 0.0197 0.1719 -0.0194
11 F :dxy 0.1489 1.6693 -0.0427
12 F :fxyz -0.0032 0.0015 -0.0916
13 F :fxyz 0.0033 0.0028 1.0664
14 F :g500 -0.0026 -0.0339 -0.0264
15 F :g500 -0.0026 -0.0339 -0.0264
16 F :g500 -0.0030 -0.0324 -0.0296
Total CPU time used in SIRIUS : 3.22 seconds
Total wall time used in SIRIUS : 1.17 seconds
Date and time (Linux) : Wed Jan 22 21:03:38 2020
Host name : nazare095.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 -26.1261
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -2.4063
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 : -107.1399857505232944
Iter. 1: Coupled cluster CC2 energy : -107.1398908850290326
Iter. 2: Coupled cluster CC2 energy : -107.1423608266627383
Iter. 3: Coupled cluster CC2 energy : -107.1430619853430670
Iter. 4: Coupled cluster CC2 energy : -107.1429483163329479
Iter. 5: Coupled cluster CC2 energy : -107.1429402792571182
Iter. 6: Coupled cluster CC2 energy : -107.1429582035556507
Iter. 7: Coupled cluster CC2 energy : -107.1429602063426216
Iter. 8: Coupled cluster CC2 energy : -107.1429584665872738
Iter. 9: Coupled cluster CC2 energy : -107.1429585196835461
Iter. 10: Coupled cluster CC2 energy : -107.1429584967144137
Iter. 11: Coupled cluster CC2 energy : -107.1429584864709597
Iter. 12: Coupled cluster CC2 energy : -107.1429585017228732
Iter. 13: Coupled cluster CC2 energy : -107.1429585052150912
CC2 energy converged to within 0.10D-07 is -107.142958505215
Final 2-norm of the CC vector function: 6.06959879D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.8440028645
Total MP2 energy: -107.1399857505
Total CC2 energy: -107.1429585052
+--------------------------------------------+
! 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. 58
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 0.2446942472 6.6584691736
2 0.3236114819 8.8059163694
3 0.3521181700 9.5816228114
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.898264258048471
@@ 1 2 -106.819347023291073
@@ 1 3 -106.790840335208273
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6585 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8574 %
Double Excitation Contribution : 7.1426 %
||T1||/||T2|| : 3.6056
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 | | 0.765814 |
| 1 1 | 3 2 | 59 | | -0.494579 |
| 1 1 | 6 2 | 62 | | -0.197514 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 13 1 2 2 | 69 57 | 2403 | -0.053471 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | 6727 | 0.055538 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | 10788 | 0.055538 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9376
Printed all single excitations greater than 0.192725
Printed all double excitations greater than 0.053451
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8059 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6753 %
Double Excitation Contribution : 7.3247 %
||T1||/||T2|| : 3.5570
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 58 | | 0.842292 |
| 1 1 | 4 2 | 60 | | -0.348172 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 7 2 2 2 | 63 58 | 2011 | -0.065517 |
| 1 1 1 1 | 13 2 2 2 | 69 58 | 2404 | -0.061320 |
| 2 1 2 1 | 4 2 1 2 | 116 58 | 6728 | 0.055831 |
| 2 1 2 1 | 7 2 1 2 | 119 58 | 7079 | -0.061555 |
| 3 1 3 1 | 4 2 1 2 | 147 58 | 10789 | 0.055831 |
| 3 1 3 1 | 7 2 1 2 | 150 58 | 11233 | -0.061555 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9233
Printed all single excitations greater than 0.192536
Printed all double excitations greater than 0.054128
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.5816 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1764 %
Double Excitation Contribution : 7.8236 %
||T1||/||T2|| : 3.4325
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 | | 0.562764 |
| 1 1 | 3 2 | 59 | | 0.712754 |
| 1 1 | 6 2 | 62 | | 0.257012 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 4 2 1 | 59 4 | 1715 | -0.011588 |
| 1 1 1 1 | 3 7 2 1 | 59 7 | 1718 | -0.012573 |
| 1 1 1 1 | 1 8 2 1 | 57 8 | 1604 | -0.015148 |
| 1 1 1 1 | 3 8 2 1 | 59 8 | 1719 | -0.018617 |
| 1 1 1 1 | 1 14 2 1 | 57 14 | 1610 | 0.017753 |
| 1 1 1 1 | 3 14 2 1 | 59 14 | 1725 | 0.021995 |
| 1 1 1 1 | 3 15 2 1 | 59 15 | 1726 | -0.011776 |
| 1 1 1 1 | 1 24 2 1 | 57 24 | 1620 | 0.015295 |
| 1 1 1 1 | 3 24 2 1 | 59 24 | 1735 | 0.018748 |
| 1 1 1 1 | 3 25 2 1 | 59 25 | 1736 | 0.011735 |
| 1 1 1 1 | 3 31 2 1 | 59 31 | 1742 | -0.013090 |
| 1 1 1 1 | 1 1 2 2 | 57 57 | 1653 | -0.012990 |
| 1 1 1 1 | 2 1 2 2 | 58 57 | 1710 | 0.015003 |
| 1 1 1 1 | 6 1 2 2 | 62 57 | 1948 | -0.019749 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | 2010 | -0.042045 |
| 1 1 1 1 | 9 1 2 2 | 65 57 | 2137 | -0.013422 |
| 1 1 1 1 | 10 1 2 2 | 66 57 | 2202 | -0.012867 |
| 1 1 1 1 | 13 1 2 2 | 69 57 | 2403 | -0.043014 |
| 1 1 1 1 | 16 1 2 2 | 72 57 | 2613 | -0.032142 |
| 1 1 1 1 | 18 1 2 2 | 74 57 | 2758 | 0.014785 |
| 1 1 1 1 | 21 1 2 2 | 77 57 | 2983 | -0.022375 |
| 1 1 1 1 | 24 1 2 2 | 80 57 | 3217 | 0.011963 |
| 1 1 1 1 | 30 1 2 2 | 86 57 | 3712 | -0.018301 |
| 1 1 1 1 | 3 2 2 2 | 59 58 | 1769 | 0.017493 |
| 1 1 1 1 | 3 3 2 2 | 59 59 | 1770 | 0.013602 |
| 1 1 1 1 | 7 3 2 2 | 63 59 | 2012 | -0.052501 |
| 1 1 1 1 | 9 3 2 2 | 65 59 | 2139 | -0.013422 |
| 1 1 1 1 | 10 3 2 2 | 66 59 | 2204 | -0.012663 |
| 1 1 1 1 | 13 3 2 2 | 69 59 | 2405 | -0.051897 |
| 1 1 1 1 | 16 3 2 2 | 72 59 | 2615 | -0.039258 |
| 1 1 1 1 | 18 3 2 2 | 74 59 | 2760 | 0.015446 |
| 1 1 1 1 | 21 3 2 2 | 77 59 | 2985 | -0.028662 |
| 1 1 1 1 | 23 3 2 2 | 79 59 | 3140 | -0.011660 |
| 1 1 1 1 | 24 3 2 2 | 80 59 | 3219 | 0.014008 |
| 1 1 1 1 | 25 3 2 2 | 81 59 | 3299 | -0.013883 |
| 1 1 1 1 | 26 3 2 2 | 82 59 | 3380 | -0.012262 |
| 1 1 1 1 | 30 3 2 2 | 86 59 | 3714 | -0.022278 |
| 1 1 1 1 | 7 6 2 2 | 63 62 | 2015 | -0.013510 |
| 1 1 1 1 | 13 6 2 2 | 69 62 | 2408 | -0.016825 |
| 1 1 1 1 | 16 6 2 2 | 72 62 | 2618 | -0.013053 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | 6385 | -0.022935 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | 6498 | 0.038313 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | 6612 | 0.039475 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | 6727 | 0.041445 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | 7078 | -0.043697 |
| 2 1 2 1 | 8 1 1 2 | 120 57 | 7197 | -0.022574 |
| 2 1 2 1 | 10 1 1 2 | 122 57 | 7438 | 0.025973 |
| 2 1 2 1 | 13 1 1 2 | 125 57 | 7807 | -0.016804 |
| 2 1 2 1 | 15 1 1 2 | 127 57 | 8058 | 0.016448 |
| 2 1 2 1 | 18 1 1 2 | 130 57 | 8442 | 0.011310 |
| 2 1 2 1 | 1 3 1 2 | 113 59 | 6387 | -0.025276 |
| 2 1 2 1 | 2 3 1 2 | 114 59 | 6500 | 0.044915 |
| 2 1 2 1 | 3 3 1 2 | 115 59 | 6614 | 0.044660 |
| 2 1 2 1 | 4 3 1 2 | 116 59 | 6729 | 0.051922 |
| 2 1 2 1 | 7 3 1 2 | 119 59 | 7080 | -0.050882 |
| 2 1 2 1 | 8 3 1 2 | 120 59 | 7199 | -0.030671 |
| 2 1 2 1 | 9 3 1 2 | 121 59 | 7319 | 0.011722 |
| 2 1 2 1 | 10 3 1 2 | 122 59 | 7440 | 0.032007 |
| 2 1 2 1 | 13 3 1 2 | 125 59 | 7809 | -0.020726 |
| 2 1 2 1 | 15 3 1 2 | 127 59 | 8060 | 0.020475 |
| 2 1 2 1 | 17 3 1 2 | 129 59 | 8315 | 0.013435 |
| 2 1 2 1 | 18 3 1 2 | 130 59 | 8444 | 0.014209 |
| 2 1 2 1 | 2 6 1 2 | 114 62 | 6503 | 0.015068 |
| 2 1 2 1 | 3 6 1 2 | 115 62 | 6617 | 0.013242 |
| 2 1 2 1 | 4 6 1 2 | 116 62 | 6732 | 0.018545 |
| 2 1 2 1 | 7 6 1 2 | 119 62 | 7083 | -0.015676 |
| 2 1 2 1 | 8 6 1 2 | 120 62 | 7202 | -0.012047 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | 10353 | -0.022930 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | 10497 | 0.038311 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | 10642 | 0.039476 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | 10788 | 0.041444 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | 11232 | -0.043697 |
| 3 1 3 1 | 8 1 1 2 | 151 57 | 11382 | -0.022574 |
| 3 1 3 1 | 10 1 1 2 | 153 57 | 11685 | 0.025973 |
| 3 1 3 1 | 13 1 1 2 | 156 57 | 12147 | -0.016804 |
| 3 1 3 1 | 15 1 1 2 | 158 57 | 12460 | 0.016448 |
| 3 1 3 1 | 18 1 1 2 | 161 57 | 12937 | 0.011310 |
| 3 1 3 1 | 1 3 1 2 | 144 59 | 10355 | -0.025279 |
| 3 1 3 1 | 2 3 1 2 | 145 59 | 10499 | 0.044916 |
| 3 1 3 1 | 3 3 1 2 | 146 59 | 10644 | 0.044659 |
| 3 1 3 1 | 4 3 1 2 | 147 59 | 10790 | 0.051922 |
| 3 1 3 1 | 7 3 1 2 | 150 59 | 11234 | -0.050882 |
| 3 1 3 1 | 8 3 1 2 | 151 59 | 11384 | -0.030671 |
| 3 1 3 1 | 9 3 1 2 | 152 59 | 11535 | 0.011722 |
| 3 1 3 1 | 10 3 1 2 | 153 59 | 11687 | 0.032007 |
| 3 1 3 1 | 13 3 1 2 | 156 59 | 12149 | -0.020726 |
| 3 1 3 1 | 15 3 1 2 | 158 59 | 12462 | 0.020475 |
| 3 1 3 1 | 17 3 1 2 | 160 59 | 12779 | 0.013435 |
| 3 1 3 1 | 18 3 1 2 | 161 59 | 12939 | 0.014209 |
| 3 1 3 1 | 2 6 1 2 | 145 62 | 10502 | 0.015068 |
| 3 1 3 1 | 3 6 1 2 | 146 62 | 10647 | 0.013243 |
| 3 1 3 1 | 4 6 1 2 | 147 62 | 10793 | 0.018545 |
| 3 1 3 1 | 7 6 1 2 | 150 62 | 11237 | -0.015676 |
| 3 1 3 1 | 8 6 1 2 | 151 62 | 11387 | -0.012047 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.192017
Printed all double excitations greater than 0.011188
--------------------------
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. 58
Start vector guessed from diagonal
... selected element no.113
3 3.53182452D-01 1.53039295D-03 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.24407641
2 0.32086803
3 0.35318245
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 0.00153039
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2438823341 6.6363758940
2 0.3213100732 8.7432918525
3 0.3508750684 9.5477962947
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.899076171160090
@@ 1 2 -106.821648432012040
@@ 1 3 -106.792083436861077
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6364 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2169 %
Double Excitation Contribution (+/-): 0.9945 % / 1.7885 %
||T1||/||T2|| : 5.9103
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 | | 0.777814 |
| 1 1 | 3 2 | 59 | | -0.505626 |
| 1 1 | 6 2 | 62 | | -0.200422 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 1 2 1 | 64 1 | (+) 2017 | 0.007485 |
| 1 1 1 1 | 14 1 2 1 | 70 1 | (+) 2416 | -0.009420 |
| 1 1 1 1 | 24 1 2 1 | 80 1 | (+) 3161 | -0.006767 |
| 1 1 1 1 | 25 1 2 1 | 81 1 | (+) 3241 | -0.006915 |
| 1 1 1 1 | 28 1 2 1 | 84 1 | (+) 3487 | -0.006820 |
| 1 1 1 1 | 1 8 2 1 | 57 8 | (-) 1604 | 0.009873 |
| 1 1 1 1 | 1 14 2 1 | 57 14 | (-) 1610 | -0.011789 |
| 1 1 1 1 | 3 14 2 1 | 59 14 | (-) 1725 | 0.007504 |
| 1 1 1 1 | 1 24 2 1 | 57 24 | (-) 1620 | -0.010016 |
| 1 1 1 1 | 1 31 2 1 | 57 31 | (-) 1627 | 0.007023 |
| 1 1 1 1 | 2 1 2 2 | 58 57 | (-) 1710 | 0.007150 |
| 1 1 1 1 | 6 1 2 2 | 62 57 | (-) 1948 | -0.008878 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | -0.024644 |
| 1 1 1 1 | 9 1 2 2 | 65 57 | (-) 2137 | -0.007708 |
| 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | -0.026753 |
| 1 1 1 1 | 16 1 2 2 | 72 57 | (-) 2613 | -0.020489 |
| 1 1 1 1 | 18 1 2 2 | 74 57 | (-) 2758 | 0.007595 |
| 1 1 1 1 | 21 1 2 2 | 77 57 | (-) 2983 | -0.015486 |
| 1 1 1 1 | 24 1 2 2 | 80 57 | (-) 3217 | 0.007461 |
| 1 1 1 1 | 25 1 2 2 | 81 57 | (-) 3297 | -0.007630 |
| 1 1 1 1 | 26 1 2 2 | 82 57 | (-) 3378 | -0.006878 |
| 1 1 1 1 | 30 1 2 2 | 86 57 | (-) 3712 | -0.011884 |
| 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | 0.014118 |
| 1 1 1 1 | 13 3 2 2 | 69 59 | (-) 2405 | 0.016271 |
| 1 1 1 1 | 16 3 2 2 | 72 59 | (-) 2615 | 0.012666 |
| 1 1 1 1 | 21 3 2 2 | 77 59 | (-) 2985 | 0.010110 |
| 1 1 1 1 | 30 3 2 2 | 86 59 | (-) 3714 | 0.007447 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (+) 6385 | -0.011321 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | -0.013281 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | (+) 6498 | 0.020470 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | 0.024007 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | 0.020605 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | 0.022710 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | (+) 6727 | 0.024719 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | (-) 6727 | 0.028257 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | (+) 7078 | -0.023922 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | (-) 7078 | -0.026328 |
| 2 1 2 1 | 8 1 1 2 | 120 57 | (+) 7197 | -0.015368 |
| 2 1 2 1 | 8 1 1 2 | 120 57 | (-) 7197 | -0.016988 |
| 2 1 2 1 | 10 1 1 2 | 122 57 | (+) 7438 | 0.015861 |
| 2 1 2 1 | 10 1 1 2 | 122 57 | (-) 7438 | 0.017025 |
| 2 1 2 1 | 13 1 1 2 | 125 57 | (+) 7807 | -0.010266 |
| 2 1 2 1 | 13 1 1 2 | 125 57 | (-) 7807 | -0.011076 |
| 2 1 2 1 | 15 1 1 2 | 127 57 | (+) 8058 | 0.009714 |
| 2 1 2 1 | 15 1 1 2 | 127 57 | (-) 8058 | 0.010990 |
| 2 1 2 1 | 17 1 1 2 | 129 57 | (+) 8313 | 0.007291 |
| 2 1 2 1 | 17 1 1 2 | 129 57 | (-) 8313 | 0.007102 |
| 2 1 2 1 | 18 1 1 2 | 130 57 | (+) 8442 | 0.006814 |
| 2 1 2 1 | 18 1 1 2 | 130 57 | (-) 8442 | 0.007691 |
| 2 1 2 1 | 1 3 1 2 | 113 59 | (-) 6387 | 0.007949 |
| 2 1 2 1 | 2 3 1 2 | 114 59 | (+) 6500 | -0.011932 |
| 2 1 2 1 | 2 3 1 2 | 114 59 | (-) 6500 | -0.014957 |
| 2 1 2 1 | 3 3 1 2 | 115 59 | (+) 6614 | -0.011841 |
| 2 1 2 1 | 3 3 1 2 | 115 59 | (-) 6614 | -0.013268 |
| 2 1 2 1 | 4 3 1 2 | 116 59 | (+) 6729 | -0.015455 |
| 2 1 2 1 | 4 3 1 2 | 116 59 | (-) 6729 | -0.018412 |
| 2 1 2 1 | 7 3 1 2 | 119 59 | (+) 7080 | 0.014184 |
| 2 1 2 1 | 7 3 1 2 | 119 59 | (-) 7080 | 0.015753 |
| 2 1 2 1 | 8 3 1 2 | 120 59 | (+) 7199 | 0.010479 |
| 2 1 2 1 | 8 3 1 2 | 120 59 | (-) 7199 | 0.011681 |
| 2 1 2 1 | 10 3 1 2 | 122 59 | (+) 7440 | -0.010025 |
| 2 1 2 1 | 10 3 1 2 | 122 59 | (-) 7440 | -0.010763 |
| 2 1 2 1 | 13 3 1 2 | 125 59 | (-) 7809 | 0.007022 |
| 2 1 2 1 | 15 3 1 2 | 127 59 | (-) 8060 | -0.007031 |
| 2 1 2 1 | 4 6 1 2 | 116 62 | (-) 6732 | -0.007590 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (+) 10353 | -0.011322 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | -0.013280 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | (+) 10497 | 0.020470 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | 0.024007 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | 0.020605 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | 0.022710 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | (+) 10788 | 0.024719 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | (-) 10788 | 0.028257 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | (+) 11232 | -0.023921 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | (-) 11232 | -0.026328 |
| 3 1 3 1 | 8 1 1 2 | 151 57 | (+) 11382 | -0.015368 |
| 3 1 3 1 | 8 1 1 2 | 151 57 | (-) 11382 | -0.016988 |
| 3 1 3 1 | 10 1 1 2 | 153 57 | (+) 11685 | 0.015861 |
| 3 1 3 1 | 10 1 1 2 | 153 57 | (-) 11685 | 0.017025 |
| 3 1 3 1 | 13 1 1 2 | 156 57 | (+) 12147 | -0.010266 |
| 3 1 3 1 | 13 1 1 2 | 156 57 | (-) 12147 | -0.011076 |
| 3 1 3 1 | 15 1 1 2 | 158 57 | (+) 12460 | 0.009714 |
| 3 1 3 1 | 15 1 1 2 | 158 57 | (-) 12460 | 0.010990 |
| 3 1 3 1 | 17 1 1 2 | 160 57 | (+) 12777 | 0.007291 |
| 3 1 3 1 | 17 1 1 2 | 160 57 | (-) 12777 | 0.007102 |
| 3 1 3 1 | 18 1 1 2 | 161 57 | (+) 12937 | 0.006814 |
| 3 1 3 1 | 18 1 1 2 | 161 57 | (-) 12937 | 0.007691 |
| 3 1 3 1 | 1 3 1 2 | 144 59 | (-) 10355 | 0.007949 |
| 3 1 3 1 | 2 3 1 2 | 145 59 | (+) 10499 | -0.011932 |
| 3 1 3 1 | 2 3 1 2 | 145 59 | (-) 10499 | -0.014957 |
| 3 1 3 1 | 3 3 1 2 | 146 59 | (+) 10644 | -0.011841 |
| 3 1 3 1 | 3 3 1 2 | 146 59 | (-) 10644 | -0.013268 |
| 3 1 3 1 | 4 3 1 2 | 147 59 | (+) 10790 | -0.015455 |
| 3 1 3 1 | 4 3 1 2 | 147 59 | (-) 10790 | -0.018412 |
| 3 1 3 1 | 7 3 1 2 | 150 59 | (+) 11234 | 0.014184 |
| 3 1 3 1 | 7 3 1 2 | 150 59 | (-) 11234 | 0.015753 |
| 3 1 3 1 | 8 3 1 2 | 151 59 | (+) 11384 | 0.010479 |
| 3 1 3 1 | 8 3 1 2 | 151 59 | (-) 11384 | 0.011681 |
| 3 1 3 1 | 10 3 1 2 | 153 59 | (+) 11687 | -0.010025 |
| 3 1 3 1 | 10 3 1 2 | 153 59 | (-) 11687 | -0.010763 |
| 3 1 3 1 | 13 3 1 2 | 156 59 | (-) 12149 | 0.007022 |
| 3 1 3 1 | 15 3 1 2 | 158 59 | (-) 12462 | -0.007031 |
| 3 1 3 1 | 4 6 1 2 | 147 62 | (-) 10793 | -0.007590 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9607
Printed all single excitations greater than 0.197197
Printed all double excitations greater than 0.006673
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7433 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1427 %
Double Excitation Contribution (+/-): 1.0425 % / 1.8148 %
||T1||/||T2|| : 5.8307
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 58 | | 0.843768 |
| 1 1 | 4 2 | 60 | | -0.363791 |
| 1 1 | 7 2 | 63 | | -0.218620 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 2 2 1 | 64 2 | (+) 2018 | 0.008008 |
| 1 1 1 1 | 14 2 2 1 | 70 2 | (+) 2417 | -0.010173 |
| 1 1 1 1 | 24 2 2 1 | 80 2 | (+) 3162 | -0.007463 |
| 1 1 1 1 | 25 2 2 1 | 81 2 | (+) 3242 | -0.007333 |
| 1 1 1 1 | 28 2 2 1 | 84 2 | (+) 3488 | -0.007169 |
| 1 1 1 1 | 2 7 2 1 | 58 7 | (-) 1660 | 0.006954 |
| 1 1 1 1 | 2 8 2 1 | 58 8 | (-) 1661 | 0.010697 |
| 1 1 1 1 | 2 14 2 1 | 58 14 | (-) 1667 | -0.012731 |
| 1 1 1 1 | 2 15 2 1 | 58 15 | (-) 1668 | 0.006790 |
| 1 1 1 1 | 2 24 2 1 | 58 24 | (-) 1677 | -0.011102 |
| 1 1 1 1 | 2 31 2 1 | 58 31 | (-) 1684 | 0.007801 |
| 1 1 1 1 | 2 1 2 2 | 58 57 | (-) 1710 | 0.009840 |
| 1 1 1 1 | 3 2 2 2 | 59 58 | (-) 1769 | 0.008463 |
| 1 1 1 1 | 6 2 2 2 | 62 58 | (-) 1949 | -0.008664 |
| 1 1 1 1 | 7 2 2 2 | 63 58 | (-) 2011 | -0.028193 |
| 1 1 1 1 | 9 2 2 2 | 65 58 | (-) 2138 | -0.008583 |
| 1 1 1 1 | 10 2 2 2 | 66 58 | (-) 2203 | -0.009009 |
| 1 1 1 1 | 13 2 2 2 | 69 58 | (-) 2404 | -0.030472 |
| 1 1 1 1 | 16 2 2 2 | 72 58 | (-) 2614 | -0.023287 |
| 1 1 1 1 | 18 2 2 2 | 74 58 | (-) 2759 | 0.010933 |
| 1 1 1 1 | 21 2 2 2 | 77 58 | (-) 2984 | -0.016052 |
| 1 1 1 1 | 24 2 2 2 | 80 58 | (-) 3218 | 0.008653 |
| 1 1 1 1 | 25 2 2 2 | 81 58 | (-) 3298 | -0.007181 |
| 1 1 1 1 | 30 2 2 2 | 86 58 | (-) 3713 | -0.013478 |
| 1 1 1 1 | 7 4 2 2 | 63 60 | (-) 2013 | 0.010171 |
| 1 1 1 1 | 13 4 2 2 | 69 60 | (-) 2406 | 0.011840 |
| 1 1 1 1 | 16 4 2 2 | 72 60 | (-) 2616 | 0.009192 |
| 1 1 1 1 | 21 4 2 2 | 77 60 | (-) 2986 | 0.006767 |
| 2 1 2 1 | 1 2 1 2 | 113 58 | (+) 6386 | -0.013206 |
| 2 1 2 1 | 1 2 1 2 | 113 58 | (-) 6386 | -0.014384 |
| 2 1 2 1 | 2 2 1 2 | 114 58 | (+) 6499 | 0.022812 |
| 2 1 2 1 | 2 2 1 2 | 114 58 | (-) 6499 | 0.024741 |
| 2 1 2 1 | 3 2 1 2 | 115 58 | (+) 6613 | 0.024069 |
| 2 1 2 1 | 3 2 1 2 | 115 58 | (-) 6613 | 0.026750 |
| 2 1 2 1 | 4 2 1 2 | 116 58 | (+) 6728 | 0.025395 |
| 2 1 2 1 | 4 2 1 2 | 116 58 | (-) 6728 | 0.027868 |
| 2 1 2 1 | 7 2 1 2 | 119 58 | (+) 7079 | -0.027978 |
| 2 1 2 1 | 7 2 1 2 | 119 58 | (-) 7079 | -0.030744 |
| 2 1 2 1 | 8 2 1 2 | 120 58 | (+) 7198 | -0.014203 |
| 2 1 2 1 | 8 2 1 2 | 120 58 | (-) 7198 | -0.015775 |
| 2 1 2 1 | 9 2 1 2 | 121 58 | (+) 7318 | 0.008438 |
| 2 1 2 1 | 9 2 1 2 | 121 58 | (-) 7318 | 0.008155 |
| 2 1 2 1 | 10 2 1 2 | 122 58 | (+) 7439 | 0.017262 |
| 2 1 2 1 | 10 2 1 2 | 122 58 | (-) 7439 | 0.018585 |
| 2 1 2 1 | 13 2 1 2 | 125 58 | (+) 7808 | -0.011108 |
| 2 1 2 1 | 13 2 1 2 | 125 58 | (-) 7808 | -0.012029 |
| 2 1 2 1 | 15 2 1 2 | 127 58 | (+) 8059 | 0.010301 |
| 2 1 2 1 | 15 2 1 2 | 127 58 | (-) 8059 | 0.011803 |
| 2 1 2 1 | 17 2 1 2 | 129 58 | (+) 8314 | 0.008536 |
| 2 1 2 1 | 17 2 1 2 | 129 58 | (-) 8314 | 0.008221 |
| 2 1 2 1 | 18 2 1 2 | 130 58 | (+) 8443 | 0.007171 |
| 2 1 2 1 | 18 2 1 2 | 130 58 | (-) 8443 | 0.008201 |
| 2 1 2 1 | 2 4 1 2 | 114 60 | (+) 6501 | -0.008996 |
| 2 1 2 1 | 2 4 1 2 | 114 60 | (-) 6501 | -0.009893 |
| 2 1 2 1 | 3 4 1 2 | 115 60 | (+) 6615 | -0.007773 |
| 2 1 2 1 | 3 4 1 2 | 115 60 | (-) 6615 | -0.010056 |
| 2 1 2 1 | 4 4 1 2 | 116 60 | (+) 6730 | -0.010630 |
| 2 1 2 1 | 4 4 1 2 | 116 60 | (-) 6730 | -0.011598 |
| 2 1 2 1 | 7 4 1 2 | 119 60 | (+) 7081 | 0.010496 |
| 2 1 2 1 | 7 4 1 2 | 119 60 | (-) 7081 | 0.012107 |
| 2 1 2 1 | 8 4 1 2 | 120 60 | (-) 7200 | 0.006849 |
| 2 1 2 1 | 10 4 1 2 | 122 60 | (+) 7441 | -0.006974 |
| 2 1 2 1 | 10 4 1 2 | 122 60 | (-) 7441 | -0.007522 |
| 2 1 2 1 | 7 7 1 2 | 119 63 | (-) 7084 | 0.006943 |
| 3 1 3 1 | 1 2 1 2 | 144 58 | (+) 10354 | -0.013207 |
| 3 1 3 1 | 1 2 1 2 | 144 58 | (-) 10354 | -0.014384 |
| 3 1 3 1 | 2 2 1 2 | 145 58 | (+) 10498 | 0.022812 |
| 3 1 3 1 | 2 2 1 2 | 145 58 | (-) 10498 | 0.024740 |
| 3 1 3 1 | 3 2 1 2 | 146 58 | (+) 10643 | 0.024069 |
| 3 1 3 1 | 3 2 1 2 | 146 58 | (-) 10643 | 0.026749 |
| 3 1 3 1 | 4 2 1 2 | 147 58 | (+) 10789 | 0.025395 |
| 3 1 3 1 | 4 2 1 2 | 147 58 | (-) 10789 | 0.027868 |
| 3 1 3 1 | 7 2 1 2 | 150 58 | (+) 11233 | -0.027978 |
| 3 1 3 1 | 7 2 1 2 | 150 58 | (-) 11233 | -0.030745 |
| 3 1 3 1 | 8 2 1 2 | 151 58 | (+) 11383 | -0.014203 |
| 3 1 3 1 | 8 2 1 2 | 151 58 | (-) 11383 | -0.015775 |
| 3 1 3 1 | 9 2 1 2 | 152 58 | (+) 11534 | 0.008438 |
| 3 1 3 1 | 9 2 1 2 | 152 58 | (-) 11534 | 0.008155 |
| 3 1 3 1 | 10 2 1 2 | 153 58 | (+) 11686 | 0.017262 |
| 3 1 3 1 | 10 2 1 2 | 153 58 | (-) 11686 | 0.018585 |
| 3 1 3 1 | 13 2 1 2 | 156 58 | (+) 12148 | -0.011108 |
| 3 1 3 1 | 13 2 1 2 | 156 58 | (-) 12148 | -0.012029 |
| 3 1 3 1 | 15 2 1 2 | 158 58 | (+) 12461 | 0.010301 |
| 3 1 3 1 | 15 2 1 2 | 158 58 | (-) 12461 | 0.011803 |
| 3 1 3 1 | 17 2 1 2 | 160 58 | (+) 12778 | 0.008536 |
| 3 1 3 1 | 17 2 1 2 | 160 58 | (-) 12778 | 0.008221 |
| 3 1 3 1 | 18 2 1 2 | 161 58 | (+) 12938 | 0.007171 |
| 3 1 3 1 | 18 2 1 2 | 161 58 | (-) 12938 | 0.008201 |
| 3 1 3 1 | 2 4 1 2 | 145 60 | (+) 10500 | -0.008996 |
| 3 1 3 1 | 2 4 1 2 | 145 60 | (-) 10500 | -0.009893 |
| 3 1 3 1 | 3 4 1 2 | 146 60 | (+) 10645 | -0.007773 |
| 3 1 3 1 | 3 4 1 2 | 146 60 | (-) 10645 | -0.010056 |
| 3 1 3 1 | 4 4 1 2 | 147 60 | (+) 10791 | -0.010630 |
| 3 1 3 1 | 4 4 1 2 | 147 60 | (-) 10791 | -0.011598 |
| 3 1 3 1 | 7 4 1 2 | 150 60 | (+) 11235 | 0.010496 |
| 3 1 3 1 | 7 4 1 2 | 150 60 | (-) 11235 | 0.012107 |
| 3 1 3 1 | 8 4 1 2 | 151 60 | (-) 11385 | 0.006849 |
| 3 1 3 1 | 10 4 1 2 | 153 60 | (+) 11688 | -0.006974 |
| 3 1 3 1 | 10 4 1 2 | 153 60 | (-) 11688 | -0.007522 |
| 3 1 3 1 | 7 7 1 2 | 150 63 | (-) 11238 | 0.006943 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9564
Printed all single excitations greater than 0.197122
Printed all double excitations greater than 0.006761
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.5478 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2926 %
Double Excitation Contribution (+/-): 1.0126 % / 1.6948 %
||T1||/||T2|| : 5.9947
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 | | 0.416111 |
| 1 1 | 3 2 | 59 | | 0.495632 |
| 2 2 | 1 1 | 113 | | 0.396271 |
| 2 2 | 2 1 | 114 | | -0.258508 |
| 3 3 | 1 1 | 144 | | 0.395482 |
| 3 3 | 2 1 | 145 | | -0.258150 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 14 2 1 | 59 14 | (-) 1725 | -0.007627 |
| 1 1 1 1 | 3 1 2 2 | 59 57 | (-) 1768 | 0.009391 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | -0.017066 |
| 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | -0.016124 |
| 1 1 1 1 | 16 1 2 2 | 72 57 | (-) 2613 | -0.011966 |
| 1 1 1 1 | 21 1 2 2 | 77 57 | (-) 2983 | -0.008343 |
| 1 1 1 1 | 30 1 2 2 | 86 57 | (-) 3712 | -0.006690 |
| 1 1 1 1 | 6 3 2 2 | 62 59 | (-) 1950 | -0.007069 |
| 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | -0.016776 |
| 1 1 1 1 | 13 3 2 2 | 69 59 | (-) 2405 | -0.017722 |
| 1 1 1 1 | 16 3 2 2 | 72 59 | (-) 2615 | -0.013500 |
| 1 1 1 1 | 21 3 2 2 | 77 59 | (-) 2985 | -0.009871 |
| 1 1 1 1 | 30 3 2 2 | 86 59 | (-) 3714 | -0.007808 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (+) 6385 | -0.010446 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | (+) 6498 | 0.015135 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | 0.012035 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | 0.013848 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | 0.014105 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | (+) 6727 | 0.015198 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | (-) 6727 | 0.014849 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | (+) 7078 | -0.014669 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | (-) 7078 | -0.016154 |
| 2 1 2 1 | 8 1 1 2 | 120 57 | (+) 7197 | -0.007981 |
| 2 1 2 1 | 8 1 1 2 | 120 57 | (-) 7197 | -0.008437 |
| 2 1 2 1 | 10 1 1 2 | 122 57 | (+) 7438 | 0.009013 |
| 2 1 2 1 | 10 1 1 2 | 122 57 | (-) 7438 | 0.009740 |
| 2 1 2 1 | 1 3 1 2 | 113 59 | (-) 6387 | -0.011909 |
| 2 1 2 1 | 2 3 1 2 | 114 59 | (+) 6500 | 0.012285 |
| 2 1 2 1 | 2 3 1 2 | 114 59 | (-) 6500 | 0.017565 |
| 2 1 2 1 | 3 3 1 2 | 115 59 | (+) 6614 | 0.013939 |
| 2 1 2 1 | 3 3 1 2 | 115 59 | (-) 6614 | 0.015820 |
| 2 1 2 1 | 4 3 1 2 | 116 59 | (+) 6729 | 0.015221 |
| 2 1 2 1 | 4 3 1 2 | 116 59 | (-) 6729 | 0.018566 |
| 2 1 2 1 | 7 3 1 2 | 119 59 | (+) 7080 | -0.016248 |
| 2 1 2 1 | 7 3 1 2 | 119 59 | (-) 7080 | -0.017596 |
| 2 1 2 1 | 8 3 1 2 | 120 59 | (+) 7199 | -0.009299 |
| 2 1 2 1 | 8 3 1 2 | 120 59 | (-) 7199 | -0.010627 |
| 2 1 2 1 | 10 3 1 2 | 122 59 | (+) 7440 | 0.010279 |
| 2 1 2 1 | 10 3 1 2 | 122 59 | (-) 7440 | 0.010965 |
| 2 1 2 1 | 13 3 1 2 | 125 59 | (+) 7809 | -0.006668 |
| 2 1 2 1 | 13 3 1 2 | 125 59 | (-) 7809 | -0.007159 |
| 2 1 2 1 | 15 3 1 2 | 127 59 | (-) 8060 | 0.007068 |
| 2 1 2 1 | 4 6 1 2 | 116 62 | (-) 6732 | 0.006750 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | (+) 6391 | -0.009405 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | (-) 6391 | 0.012737 |
| 2 1 2 1 | 2 7 1 2 | 114 63 | (-) 6504 | -0.008444 |
| 2 1 2 1 | 1 13 1 2 | 113 69 | (+) 6397 | -0.010570 |
| 2 1 2 1 | 1 13 1 2 | 113 69 | (-) 6397 | 0.011312 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | -0.008371 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | 0.008913 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (+) 10353 | -0.010438 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | (+) 10497 | 0.015133 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | 0.012038 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | 0.013849 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | 0.014104 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | (+) 10788 | 0.015198 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | (-) 10788 | 0.014849 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | (+) 11232 | -0.014669 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | (-) 11232 | -0.016154 |
| 3 1 3 1 | 8 1 1 2 | 151 57 | (+) 11382 | -0.007981 |
| 3 1 3 1 | 8 1 1 2 | 151 57 | (-) 11382 | -0.008437 |
| 3 1 3 1 | 10 1 1 2 | 153 57 | (+) 11685 | 0.009012 |
| 3 1 3 1 | 10 1 1 2 | 153 57 | (-) 11685 | 0.009740 |
| 3 1 3 1 | 1 3 1 2 | 144 59 | (-) 10355 | -0.011902 |
| 3 1 3 1 | 2 3 1 2 | 145 59 | (+) 10499 | 0.012287 |
| 3 1 3 1 | 2 3 1 2 | 145 59 | (-) 10499 | 0.017562 |
| 3 1 3 1 | 3 3 1 2 | 146 59 | (+) 10644 | 0.013939 |
| 3 1 3 1 | 3 3 1 2 | 146 59 | (-) 10644 | 0.015820 |
| 3 1 3 1 | 4 3 1 2 | 147 59 | (+) 10790 | 0.015221 |
| 3 1 3 1 | 4 3 1 2 | 147 59 | (-) 10790 | 0.018565 |
| 3 1 3 1 | 7 3 1 2 | 150 59 | (+) 11234 | -0.016248 |
| 3 1 3 1 | 7 3 1 2 | 150 59 | (-) 11234 | -0.017596 |
| 3 1 3 1 | 8 3 1 2 | 151 59 | (+) 11384 | -0.009299 |
| 3 1 3 1 | 8 3 1 2 | 151 59 | (-) 11384 | -0.010627 |
| 3 1 3 1 | 10 3 1 2 | 153 59 | (+) 11687 | 0.010279 |
| 3 1 3 1 | 10 3 1 2 | 153 59 | (-) 11687 | 0.010965 |
| 3 1 3 1 | 13 3 1 2 | 156 59 | (+) 12149 | -0.006668 |
| 3 1 3 1 | 13 3 1 2 | 156 59 | (-) 12149 | -0.007159 |
| 3 1 3 1 | 15 3 1 2 | 158 59 | (-) 12462 | 0.007068 |
| 3 1 3 1 | 4 6 1 2 | 147 62 | (-) 10793 | 0.006749 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | (+) 10359 | -0.009382 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | (-) 10359 | 0.012712 |
| 3 1 3 1 | 2 7 1 2 | 145 63 | (-) 10503 | -0.008436 |
| 3 1 3 1 | 1 13 1 2 | 144 69 | (+) 10365 | -0.010545 |
| 3 1 3 1 | 1 13 1 2 | 144 69 | (-) 10365 | 0.011285 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | -0.008354 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | 0.008895 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.008980 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | 0.012185 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.013994 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.015074 |
| 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | -0.008540 |
| 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | 0.009438 |
| 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | -0.007321 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | 0.008658 |
| 3 2 3 2 | 1 1 1 1 | 144 113 | (+) 10409 | -0.012300 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | 0.014027 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | (-) 10553 | 0.007793 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | 0.011911 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | 0.010592 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | 0.012695 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | 0.012077 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | -0.012121 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | -0.013138 |
| 3 2 3 2 | 8 1 1 1 | 151 113 | (+) 11438 | -0.006699 |
| 3 2 3 2 | 8 1 1 1 | 151 113 | (-) 11438 | -0.007330 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | (+) 11741 | 0.007359 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | (-) 11741 | 0.008228 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | 0.014008 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | (-) 10410 | -0.007763 |
| 3 2 3 2 | 2 2 1 1 | 145 114 | (+) 10554 | -0.012436 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | -0.007607 |
| 3 2 3 2 | 4 2 1 1 | 147 114 | (+) 10845 | -0.009048 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | 0.006703 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | 0.007459 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | 0.011887 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | -0.010566 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | -0.007599 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | 0.012668 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | -0.012049 |
| 3 2 3 2 | 2 4 1 1 | 145 116 | (+) 10556 | -0.009037 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | -0.012093 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | 0.013107 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | 0.006694 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | -0.007448 |
| 3 2 3 2 | 1 8 1 1 | 144 120 | (+) 10416 | -0.006684 |
| 3 2 3 2 | 1 8 1 1 | 144 120 | (-) 10416 | 0.007313 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | (+) 10418 | 0.007343 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | (-) 10418 | -0.008212 |
| 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | 0.008956 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | 0.012155 |
| 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | 0.013960 |
| 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | -0.015040 |
| 3 3 3 3 | 8 1 1 1 | 151 144 | (-) 11469 | -0.008521 |
| 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | 0.009419 |
| 3 3 3 3 | 4 2 1 1 | 147 145 | (-) 10876 | -0.007307 |
| 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | 0.008648 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9404
Printed all single excitations greater than 0.197274
Printed all double excitations greater than 0.006582
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 36046
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 63
Start vector guessed from diagonal
... selected element no. 32
Start vector guessed from diagonal
... selected element no. 64
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2884753413 7.8498133472
2 0.3157409092 8.5917471914
3 0.3672325008 9.9929046750
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.854483163915660
@@ 2 2 -106.827217596003422
@@ 2 3 -106.775726004365822
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8498 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1867 %
Double Excitation Contribution : 6.8133 %
||T1||/||T2|| : 3.6983
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 | | 0.767114 |
| 1 2 | 3 1 | 65 | | -0.491634 |
| 1 2 | 6 1 | 68 | | -0.193434 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 26 2 2 | 48 82 | 10902 | 0.055135 |
| 2 1 1 1 | 19 26 2 2 | 50 82 | 10904 | 0.062988 |
| 2 1 1 1 | 22 26 2 2 | 53 82 | 10907 | -0.055836 |
| 1 1 2 1 | 19 26 1 2 | 81 82 | 10935 | 0.053170 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9384
Printed all single excitations greater than 0.193067
Printed all double excitations greater than 0.052205
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5917 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7706 %
Double Excitation Contribution : 7.2294 %
||T1||/||T2|| : 3.5822
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 | | 0.821499 |
| 2 1 | 2 2 | 33 | | -0.448068 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 42 1 1 | 16 42 | 5510 | 0.058222 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | 5513 | -0.059249 |
| 2 1 1 1 | 16 42 2 1 | 47 42 | 5541 | 0.057319 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | 5544 | -0.058682 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | 5457 | -0.057767 |
| 1 1 2 1 | 41 41 1 1 | 103 41 | 5463 | -0.058793 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9466
Printed all single excitations greater than 0.192635
Printed all double excitations greater than 0.053775
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.9929 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1684 %
Double Excitation Contribution : 6.8316 %
||T1||/||T2|| : 3.6930
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 | | 0.837271 |
| 1 2 | 4 1 | 66 | | -0.357362 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 26 27 1 2 | 88 83 | 11076 | 0.054678 |
| 1 1 2 1 | 27 27 1 2 | 89 83 | 11077 | 0.060837 |
| 1 1 2 1 | 28 27 1 2 | 90 83 | 11078 | 0.060664 |
| 1 1 2 1 | 31 27 1 2 | 93 83 | 11081 | -0.065916 |
| 4 1 3 1 | 3 27 1 2 | 121 83 | 11109 | 0.052421 |
| 4 1 3 1 | 6 27 1 2 | 124 83 | 11112 | -0.057622 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9217
Printed all single excitations greater than 0.193048
Printed all double excitations greater than 0.052274
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 71958
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 63
Start vector guessed from diagonal
... selected element no. 32
Start vector guessed from diagonal
... selected element no. 64
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2871534894 7.8138439279
2 0.3147000441 8.5634238112
3 0.3655882557 9.9481624895
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.855805015793862
@@ 2 2 -106.828258461102251
@@ 2 3 -106.777370249479418
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8138 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6233 %
Double Excitation Contribution (+/-): 0.7398 % / 1.6369 %
||T1||/||T2|| : 6.4090
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 | | 0.775483 |
| 1 2 | 3 1 | 65 | | -0.502031 |
| 1 2 | 6 1 | 68 | | -0.197644 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 26 1 2 | 3 82 | (-) 10857 | 0.021710 |
| 2 1 1 1 | 6 26 1 2 | 6 82 | (-) 10860 | 0.017298 |
| 2 1 1 1 | 8 26 1 2 | 8 82 | (-) 10862 | -0.007075 |
| 2 1 1 1 | 11 26 1 2 | 11 82 | (-) 10865 | 0.012128 |
| 2 1 1 1 | 16 26 1 2 | 16 82 | (-) 10870 | 0.006174 |
| 2 1 1 1 | 20 26 1 2 | 20 82 | (-) 10874 | 0.010378 |
| 2 1 1 1 | 16 26 2 2 | 47 82 | (-) 10901 | 0.013743 |
| 2 1 1 1 | 17 26 2 2 | 48 82 | (-) 10902 | -0.024595 |
| 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | -0.024670 |
| 2 1 1 1 | 19 26 2 2 | 50 82 | (-) 10904 | -0.029330 |
| 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | 0.027911 |
| 2 1 1 1 | 23 26 2 2 | 54 82 | (-) 10908 | 0.017911 |
| 2 1 1 1 | 24 26 2 2 | 55 82 | (-) 10909 | -0.008244 |
| 2 1 1 1 | 25 26 2 2 | 56 82 | (-) 10910 | -0.018123 |
| 2 1 1 1 | 28 26 2 2 | 59 82 | (-) 10913 | 0.011355 |
| 2 1 1 1 | 30 26 2 2 | 61 82 | (-) 10915 | -0.010392 |
| 2 1 1 1 | 28 28 1 2 | 28 84 | (-) 11150 | 0.006803 |
| 2 1 1 1 | 2 29 1 2 | 2 85 | (-) 11258 | 0.011399 |
| 2 1 1 1 | 5 29 1 2 | 5 85 | (-) 11261 | -0.007177 |
| 2 1 1 1 | 7 29 1 2 | 7 85 | (-) 11263 | 0.006671 |
| 2 1 1 1 | 24 29 1 2 | 24 85 | (-) 11280 | -0.007605 |
| 2 1 1 1 | 25 29 1 2 | 25 85 | (+) 11281 | -0.011452 |
| 2 1 1 1 | 25 29 1 2 | 25 85 | (-) 11281 | 0.014236 |
| 2 1 1 1 | 26 29 1 2 | 26 85 | (+) 11282 | -0.011254 |
| 2 1 1 1 | 26 29 1 2 | 26 85 | (-) 11282 | 0.012597 |
| 2 1 1 1 | 27 29 1 2 | 27 85 | (+) 11283 | -0.014770 |
| 2 1 1 1 | 27 29 1 2 | 27 85 | (-) 11283 | 0.017433 |
| 2 1 1 1 | 30 29 1 2 | 30 85 | (+) 11286 | 0.013308 |
| 2 1 1 1 | 30 29 1 2 | 30 85 | (-) 11286 | -0.014551 |
| 2 1 1 1 | 31 29 1 2 | 31 85 | (+) 11287 | 0.009906 |
| 2 1 1 1 | 31 29 1 2 | 31 85 | (-) 11287 | -0.010960 |
| 2 1 1 1 | 2 29 2 2 | 33 85 | (+) 11289 | -0.009289 |
| 2 1 1 1 | 2 29 2 2 | 33 85 | (-) 11289 | 0.010006 |
| 2 1 1 1 | 5 29 2 2 | 36 85 | (-) 11292 | -0.006360 |
| 2 1 1 1 | 26 32 2 2 | 57 88 | (+) 11715 | 0.006699 |
| 2 1 1 1 | 13 33 1 2 | 13 89 | (-) 11805 | 0.007267 |
| 2 1 1 1 | 22 42 2 2 | 53 98 | (+) 13051 | -0.009229 |
| 2 1 1 1 | 24 45 2 2 | 55 101 | (+) 13455 | 0.016015 |
| 2 1 1 1 | 26 45 2 2 | 57 101 | (+) 13457 | -0.009781 |
| 2 1 1 1 | 1 48 1 2 | 1 104 | (+) 13803 | -0.006294 |
| 2 1 1 1 | 20 55 2 2 | 51 111 | (+) 14791 | -0.007568 |
| 1 1 2 1 | 14 25 1 2 | 76 81 | (-) 10796 | 0.008983 |
| 1 1 2 1 | 20 25 1 2 | 82 81 | (-) 10802 | -0.010725 |
| 1 1 2 1 | 30 25 1 2 | 92 81 | (-) 10812 | -0.008143 |
| 1 1 2 1 | 31 25 1 2 | 93 81 | (-) 10813 | -0.006908 |
| 1 1 2 1 | 1 26 1 2 | 63 82 | (-) 10917 | -0.008771 |
| 1 1 2 1 | 16 26 1 2 | 78 82 | (+) 10932 | -0.011007 |
| 1 1 2 1 | 16 26 1 2 | 78 82 | (-) 10932 | 0.012827 |
| 1 1 2 1 | 17 26 1 2 | 79 82 | (+) 10933 | 0.019810 |
| 1 1 2 1 | 17 26 1 2 | 79 82 | (-) 10933 | -0.022993 |
| 1 1 2 1 | 18 26 1 2 | 80 82 | (+) 10934 | 0.019826 |
| 1 1 2 1 | 18 26 1 2 | 80 82 | (-) 10934 | -0.021783 |
| 1 1 2 1 | 19 26 1 2 | 81 82 | (+) 10935 | 0.023711 |
| 1 1 2 1 | 19 26 1 2 | 81 82 | (-) 10935 | -0.026800 |
| 1 1 2 1 | 22 26 1 2 | 84 82 | (+) 10938 | -0.022673 |
| 1 1 2 1 | 22 26 1 2 | 84 82 | (-) 10938 | 0.024559 |
| 1 1 2 1 | 23 26 1 2 | 85 82 | (+) 10939 | -0.014484 |
| 1 1 2 1 | 23 26 1 2 | 85 82 | (-) 10939 | 0.015854 |
| 1 1 2 1 | 24 26 1 2 | 86 82 | (-) 10940 | -0.006865 |
| 1 1 2 1 | 25 26 1 2 | 87 82 | (+) 10941 | 0.014763 |
| 1 1 2 1 | 25 26 1 2 | 87 82 | (-) 10941 | -0.015887 |
| 1 1 2 1 | 28 26 1 2 | 90 82 | (+) 10944 | -0.009441 |
| 1 1 2 1 | 28 26 1 2 | 90 82 | (-) 10944 | 0.010067 |
| 1 1 2 1 | 30 26 1 2 | 92 82 | (+) 10946 | 0.008965 |
| 1 1 2 1 | 30 26 1 2 | 92 82 | (-) 10946 | -0.009380 |
| 1 1 2 1 | 32 26 1 2 | 94 82 | (+) 10948 | 0.007135 |
| 1 1 2 1 | 32 26 1 2 | 94 82 | (-) 10948 | -0.007664 |
| 1 1 2 1 | 15 28 1 2 | 77 84 | (-) 11199 | -0.012448 |
| 1 1 2 1 | 21 28 1 2 | 83 84 | (-) 11205 | -0.013198 |
| 1 1 2 1 | 24 28 1 2 | 86 84 | (-) 11208 | -0.010674 |
| 1 1 2 1 | 29 28 1 2 | 91 84 | (-) 11213 | -0.007975 |
| 1 1 2 1 | 38 28 1 2 | 100 84 | (-) 11222 | -0.006403 |
| 1 1 2 1 | 54 32 1 2 | 116 88 | (-) 11774 | 0.006557 |
| 1 1 2 1 | 35 33 1 2 | 97 89 | (+) 11889 | 0.018941 |
| 1 1 2 1 | 37 33 1 2 | 99 89 | (+) 11891 | -0.010625 |
| 1 1 2 1 | 19 34 1 2 | 81 90 | (+) 12007 | 0.007806 |
| 1 1 2 1 | 7 41 1 2 | 69 97 | (+) 12933 | 0.020136 |
| 1 1 2 1 | 9 41 1 2 | 71 97 | (+) 12935 | -0.012110 |
| 4 1 3 1 | 7 25 1 2 | 125 81 | (-) 10845 | 0.006616 |
| 4 1 3 1 | 8 25 1 2 | 126 81 | (-) 10846 | -0.006735 |
| 4 1 3 1 | 9 25 1 2 | 127 81 | (-) 10847 | -0.006327 |
| 4 1 3 1 | 13 25 1 2 | 131 81 | (-) 10851 | 0.021429 |
| 4 1 3 1 | 9 28 1 2 | 127 84 | (-) 11249 | -0.007723 |
| 4 1 3 1 | 10 28 1 2 | 128 84 | (-) 11250 | 0.014357 |
| 4 1 3 1 | 11 28 1 2 | 129 84 | (-) 11251 | 0.014206 |
| 4 1 3 1 | 12 28 1 2 | 130 84 | (-) 11252 | 0.018220 |
| 4 1 3 1 | 15 28 1 2 | 133 84 | (-) 11255 | -0.016553 |
| 4 1 3 1 | 16 28 1 2 | 134 84 | (-) 11256 | -0.012040 |
| 4 1 3 1 | 3 51 1 2 | 121 107 | (+) 14325 | 0.011575 |
| 4 1 3 1 | 5 51 1 2 | 123 107 | (+) 14327 | -0.007617 |
| 1 2 2 2 | 55 5 1 1 | 117 117 | (-) 15661 | -0.006580 |
| 1 2 2 2 | 17 7 1 1 | 79 119 | (+) 15891 | 0.009828 |
| 1 3 2 3 | 21 21 1 1 | 83 164 | (-) 21925 | -0.006580 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9543
Printed all single excitations greater than 0.197609
Printed all double excitations greater than 0.006167
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5634 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1831 %
Double Excitation Contribution (+/-): 0.9834 % / 1.8335 %
||T1||/||T2|| : 5.8737
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 | | 0.831589 |
| 2 1 | 2 2 | 33 | | -0.466760 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 41 2 1 | 41 41 | (-) 5401 | 0.007059 |
| 2 1 1 1 | 11 41 2 1 | 42 41 | (+) 5402 | -0.008219 |
| 2 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | 0.010677 |
| 2 1 1 1 | 17 41 2 1 | 48 41 | (+) 5408 | 0.010100 |
| 2 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | -0.012602 |
| 2 1 1 1 | 27 41 2 1 | 58 41 | (+) 5418 | 0.007240 |
| 2 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | -0.010847 |
| 2 1 1 1 | 28 41 2 1 | 59 41 | (+) 5419 | 0.007285 |
| 2 1 1 1 | 31 41 2 1 | 62 41 | (+) 5422 | 0.007161 |
| 2 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.013774 |
| 2 1 1 1 | 14 42 1 1 | 14 42 | (+) 5508 | 0.016997 |
| 2 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | -0.025338 |
| 2 1 1 1 | 15 42 1 1 | 15 42 | (+) 5509 | 0.022367 |
| 2 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | -0.026098 |
| 2 1 1 1 | 16 42 1 1 | 16 42 | (+) 5510 | 0.025433 |
| 2 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | -0.029120 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | (+) 5513 | -0.027626 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.029873 |
| 2 1 1 1 | 20 42 1 1 | 20 42 | (+) 5514 | -0.015365 |
| 2 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | 0.016687 |
| 2 1 1 1 | 21 42 1 1 | 21 42 | (+) 5515 | 0.007247 |
| 2 1 1 1 | 21 42 1 1 | 21 42 | (-) 5515 | -0.006989 |
| 2 1 1 1 | 22 42 1 1 | 22 42 | (+) 5516 | 0.017419 |
| 2 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | -0.018347 |
| 2 1 1 1 | 25 42 1 1 | 25 42 | (+) 5519 | -0.011245 |
| 2 1 1 1 | 25 42 1 1 | 25 42 | (-) 5519 | 0.011895 |
| 2 1 1 1 | 27 42 1 1 | 27 42 | (+) 5521 | 0.010495 |
| 2 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | -0.011714 |
| 2 1 1 1 | 29 42 1 1 | 29 42 | (+) 5523 | 0.008186 |
| 2 1 1 1 | 29 42 1 1 | 29 42 | (-) 5523 | -0.007794 |
| 2 1 1 1 | 30 42 1 1 | 30 42 | (+) 5524 | 0.007309 |
| 2 1 1 1 | 30 42 1 1 | 30 42 | (-) 5524 | -0.008149 |
| 2 1 1 1 | 13 42 2 1 | 44 42 | (+) 5538 | -0.013396 |
| 2 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.014666 |
| 2 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | 0.023288 |
| 2 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | -0.025513 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | 0.023900 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | -0.025966 |
| 2 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | 0.026414 |
| 2 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | -0.028970 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.027166 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.029651 |
| 2 1 1 1 | 20 42 2 1 | 51 42 | (+) 5545 | -0.015180 |
| 2 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | 0.016688 |
| 2 1 1 1 | 21 42 2 1 | 52 42 | (+) 5546 | 0.007292 |
| 2 1 1 1 | 21 42 2 1 | 52 42 | (-) 5546 | -0.007051 |
| 2 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | 0.017054 |
| 2 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | -0.018302 |
| 2 1 1 1 | 25 42 2 1 | 56 42 | (+) 5550 | -0.010992 |
| 2 1 1 1 | 25 42 2 1 | 56 42 | (-) 5550 | 0.011872 |
| 2 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | 0.010257 |
| 2 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | -0.011703 |
| 2 1 1 1 | 29 42 2 1 | 60 42 | (+) 5554 | 0.008066 |
| 2 1 1 1 | 29 42 2 1 | 60 42 | (-) 5554 | -0.007805 |
| 2 1 1 1 | 30 42 2 1 | 61 42 | (+) 5555 | 0.007152 |
| 2 1 1 1 | 30 42 2 1 | 61 42 | (-) 5555 | -0.008147 |
| 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.013856 |
| 2 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.014922 |
| 2 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | -0.011439 |
| 2 1 1 1 | 17 43 1 1 | 17 43 | (-) 5645 | -0.008859 |
| 2 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.012668 |
| 2 1 1 1 | 24 43 2 1 | 55 43 | (+) 5683 | -0.008373 |
| 2 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | 0.012125 |
| 2 1 1 1 | 25 43 2 1 | 56 43 | (+) 5684 | -0.012031 |
| 2 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | 0.016089 |
| 2 1 1 1 | 28 43 2 1 | 59 43 | (+) 5687 | 0.013865 |
| 2 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.014648 |
| 2 1 1 1 | 29 43 2 1 | 60 43 | (+) 5688 | 0.009160 |
| 2 1 1 1 | 29 43 2 1 | 60 43 | (-) 5688 | -0.009744 |
| 2 1 1 1 | 31 43 2 1 | 62 43 | (+) 5690 | -0.009588 |
| 2 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | 0.009657 |
| 1 1 2 1 | 3 41 1 1 | 65 41 | (-) 5425 | 0.007607 |
| 1 1 2 1 | 29 41 1 1 | 91 41 | (-) 5451 | 0.008313 |
| 1 1 2 1 | 30 41 1 1 | 92 41 | (-) 5452 | -0.009865 |
| 1 1 2 1 | 31 41 1 1 | 93 41 | (-) 5453 | -0.007317 |
| 1 1 2 1 | 34 41 1 1 | 96 41 | (-) 5456 | 0.009247 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | 0.029175 |
| 1 1 2 1 | 37 41 1 1 | 99 41 | (-) 5459 | 0.008424 |
| 1 1 2 1 | 38 41 1 1 | 100 41 | (-) 5460 | 0.008031 |
| 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | 0.029751 |
| 1 1 2 1 | 44 41 1 1 | 106 41 | (-) 5466 | 0.022459 |
| 1 1 2 1 | 46 41 1 1 | 108 41 | (-) 5468 | -0.009584 |
| 1 1 2 1 | 49 41 1 1 | 111 41 | (-) 5471 | 0.016176 |
| 1 1 2 1 | 52 41 1 1 | 114 41 | (-) 5474 | -0.008296 |
| 1 1 2 1 | 53 41 1 1 | 115 41 | (-) 5475 | 0.007612 |
| 1 1 2 1 | 22 43 1 1 | 84 43 | (-) 5712 | -0.007155 |
| 1 1 2 1 | 23 43 1 1 | 85 43 | (+) 5713 | -0.011796 |
| 1 1 2 1 | 23 43 1 1 | 85 43 | (-) 5713 | 0.013157 |
| 1 1 2 1 | 24 43 1 1 | 86 43 | (+) 5714 | -0.011160 |
| 1 1 2 1 | 24 43 1 1 | 86 43 | (-) 5714 | 0.012263 |
| 1 1 2 1 | 25 43 1 1 | 87 43 | (+) 5715 | -0.014325 |
| 1 1 2 1 | 25 43 1 1 | 87 43 | (-) 5715 | 0.015768 |
| 1 1 2 1 | 28 43 1 1 | 90 43 | (+) 5718 | 0.013212 |
| 1 1 2 1 | 28 43 1 1 | 90 43 | (-) 5718 | -0.014494 |
| 1 1 2 1 | 29 43 1 1 | 91 43 | (+) 5719 | 0.008905 |
| 1 1 2 1 | 29 43 1 1 | 91 43 | (-) 5719 | -0.009647 |
| 1 1 2 1 | 31 43 1 1 | 93 43 | (+) 5721 | -0.008922 |
| 1 1 2 1 | 31 43 1 1 | 93 43 | (-) 5721 | 0.009564 |
| 4 1 3 1 | 2 41 1 1 | 120 41 | (-) 5480 | 0.012939 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.197163
Printed all double excitations greater than 0.006713
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.9482 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4715 %
Double Excitation Contribution (+/-): 0.8034 % / 1.7250 %
||T1||/||T2|| : 6.2088
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 | | 0.837872 |
| 1 2 | 4 1 | 66 | | -0.379167 |
| 1 2 | 7 1 | 69 | | -0.207034 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 31 27 1 2 | 93 83 | (-) 11081 | 0.032348 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9432
Printed all single excitations greater than 0.197455
Printed all double excitations greater than 0.031802
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 36046
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 79
Start vector guessed from diagonal
... selected element no. 32
Start vector guessed from diagonal
... selected element no. 80
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2884753413 7.8498133472
2 0.3157409092 8.5917471914
3 0.3672325008 9.9929046750
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.854483163915688
@@ 3 2 -106.827217596003422
@@ 3 3 -106.775726004365836
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8498 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1867 %
Double Excitation Contribution : 6.8133 %
||T1||/||T2|| : 3.6983
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 | | 0.767114 |
| 1 3 | 3 1 | 81 | | -0.491634 |
| 1 3 | 6 1 | 84 | | -0.193434 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 47 1 2 | 20 103 | 13688 | 0.053170 |
| 3 1 1 1 | 18 47 2 2 | 49 103 | 13717 | 0.055135 |
| 3 1 1 1 | 20 47 2 2 | 51 103 | 13719 | 0.062988 |
| 3 1 1 1 | 23 47 2 2 | 54 103 | 13722 | -0.055836 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9384
Printed all single excitations greater than 0.193067
Printed all double excitations greater than 0.052205
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5917 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7706 %
Double Excitation Contribution : 7.2294 %
||T1||/||T2|| : 3.5822
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 | | 0.821499 |
| 3 1 | 2 2 | 33 | | -0.448068 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 16 42 1 1 | 16 42 | 5510 | 0.057319 |
| 3 1 1 1 | 19 42 1 1 | 19 42 | 5513 | -0.058682 |
| 3 1 1 1 | 16 42 2 1 | 47 42 | 5541 | 0.058222 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | 5544 | -0.059249 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | 5457 | -0.057767 |
| 1 1 3 1 | 25 41 1 1 | 103 41 | 5463 | -0.058793 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9466
Printed all single excitations greater than 0.192635
Printed all double excitations greater than 0.053775
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.9929 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1684 %
Double Excitation Contribution : 6.8316 %
||T1||/||T2|| : 3.6930
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 | | 0.837271 |
| 1 3 | 4 1 | 82 | | -0.357362 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 29 48 2 2 | 60 104 | 13862 | 0.052421 |
| 4 1 2 1 | 1 48 1 2 | 63 104 | 13865 | -0.057622 |
| 1 1 3 1 | 11 48 1 2 | 89 104 | 13891 | 0.054678 |
| 1 1 3 1 | 12 48 1 2 | 90 104 | 13892 | 0.060837 |
| 1 1 3 1 | 13 48 1 2 | 91 104 | 13893 | 0.060664 |
| 1 1 3 1 | 16 48 1 2 | 94 104 | 13896 | -0.065916 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9217
Printed all single excitations greater than 0.193048
Printed all double excitations greater than 0.052274
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 71958
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 79
Start vector guessed from diagonal
... selected element no. 32
Start vector guessed from diagonal
... selected element no. 80
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2871534894 7.8138439279
2 0.3147000441 8.5634238112
3 0.3655882557 9.9481624895
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.855805015793877
@@ 3 2 -106.828258461102251
@@ 3 3 -106.777370249479432
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8138 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6233 %
Double Excitation Contribution (+/-): 0.7398 % / 1.6369 %
||T1||/||T2|| : 6.4090
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 | | 0.775483 |
| 1 3 | 3 1 | 81 | | -0.502031 |
| 1 3 | 6 1 | 84 | | -0.197644 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 15 46 2 2 | 46 102 | (-) 13580 | 0.008983 |
| 3 1 1 1 | 21 46 2 2 | 52 102 | (-) 13586 | -0.010725 |
| 3 1 1 1 | 31 46 2 2 | 62 102 | (-) 13596 | -0.008143 |
| 3 1 1 1 | 17 47 1 2 | 17 103 | (-) 13685 | 0.012827 |
| 3 1 1 1 | 18 47 1 2 | 18 103 | (-) 13686 | -0.022993 |
| 3 1 1 1 | 19 47 1 2 | 19 103 | (-) 13687 | -0.021783 |
| 3 1 1 1 | 20 47 1 2 | 20 103 | (-) 13688 | -0.026800 |
| 3 1 1 1 | 23 47 1 2 | 23 103 | (-) 13691 | 0.024559 |
| 3 1 1 1 | 24 47 1 2 | 24 103 | (-) 13692 | 0.015854 |
| 3 1 1 1 | 25 47 1 2 | 25 103 | (-) 13693 | -0.006865 |
| 3 1 1 1 | 26 47 1 2 | 26 103 | (-) 13694 | -0.015887 |
| 3 1 1 1 | 29 47 1 2 | 29 103 | (-) 13697 | 0.010067 |
| 3 1 1 1 | 31 47 1 2 | 31 103 | (-) 13699 | -0.009380 |
| 3 1 1 1 | 2 47 2 2 | 33 103 | (-) 13701 | -0.007664 |
| 3 1 1 1 | 17 47 2 2 | 48 103 | (-) 13716 | 0.013743 |
| 3 1 1 1 | 18 47 2 2 | 49 103 | (-) 13717 | -0.024595 |
| 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | -0.024670 |
| 3 1 1 1 | 20 47 2 2 | 51 103 | (-) 13719 | -0.029330 |
| 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | 0.027911 |
| 3 1 1 1 | 24 47 2 2 | 55 103 | (-) 13723 | 0.017911 |
| 3 1 1 1 | 25 47 2 2 | 56 103 | (-) 13724 | -0.008244 |
| 3 1 1 1 | 26 47 2 2 | 57 103 | (-) 13725 | -0.018123 |
| 3 1 1 1 | 29 47 2 2 | 60 103 | (-) 13728 | 0.011355 |
| 3 1 1 1 | 31 47 2 2 | 62 103 | (-) 13730 | -0.010392 |
| 3 1 1 1 | 16 49 2 2 | 47 105 | (-) 13983 | -0.012448 |
| 3 1 1 1 | 22 49 2 2 | 53 105 | (-) 13989 | -0.013198 |
| 3 1 1 1 | 25 49 2 2 | 56 105 | (-) 13992 | -0.010674 |
| 3 1 1 1 | 30 49 2 2 | 61 105 | (-) 13997 | -0.007975 |
| 3 1 1 1 | 1 50 1 2 | 1 106 | (-) 14071 | -0.012040 |
| 3 1 1 1 | 3 50 1 2 | 3 106 | (-) 14073 | 0.011399 |
| 3 1 1 1 | 6 50 1 2 | 6 106 | (-) 14076 | -0.007177 |
| 3 1 1 1 | 8 50 1 2 | 8 106 | (-) 14078 | 0.006671 |
| 3 1 1 1 | 27 53 1 2 | 27 109 | (+) 14499 | 0.006699 |
| 3 1 1 1 | 20 55 2 2 | 51 111 | (+) 14791 | 0.007806 |
| 4 1 2 1 | 1 46 1 2 | 63 102 | (-) 13597 | -0.006908 |
| 4 1 2 1 | 2 47 1 2 | 64 103 | (-) 13732 | -0.008771 |
| 4 1 2 1 | 8 49 1 2 | 70 105 | (-) 14006 | -0.006403 |
| 4 1 2 1 | 5 54 1 2 | 67 110 | (+) 14673 | 0.018941 |
| 4 1 2 1 | 7 54 1 2 | 69 110 | (+) 14675 | -0.010625 |
| 1 1 3 1 | 43 35 1 2 | 121 91 | (-) 12181 | -0.006580 |
| 1 1 3 1 | 17 46 1 2 | 95 102 | (-) 13629 | 0.006616 |
| 1 1 3 1 | 18 46 1 2 | 96 102 | (-) 13630 | -0.006735 |
| 1 1 3 1 | 19 46 1 2 | 97 102 | (-) 13631 | -0.006327 |
| 1 1 3 1 | 23 46 1 2 | 101 102 | (-) 13635 | 0.021429 |
| 1 1 3 1 | 29 46 1 2 | 107 102 | (-) 13641 | 0.021710 |
| 1 1 3 1 | 32 46 1 2 | 110 102 | (-) 13644 | 0.017298 |
| 1 1 3 1 | 34 46 1 2 | 112 102 | (-) 13646 | -0.007075 |
| 1 1 3 1 | 37 46 1 2 | 115 102 | (-) 13649 | 0.012128 |
| 1 1 3 1 | 42 46 1 2 | 120 102 | (-) 13654 | 0.006174 |
| 1 1 3 1 | 46 46 1 2 | 124 102 | (-) 13658 | 0.010378 |
| 1 1 3 1 | 54 48 1 2 | 132 104 | (-) 13934 | 0.006803 |
| 1 1 3 1 | 19 49 1 2 | 97 105 | (-) 14033 | -0.007605 |
| 1 1 3 1 | 20 49 1 2 | 98 105 | (-) 14034 | 0.014236 |
| 1 1 3 1 | 21 49 1 2 | 99 105 | (-) 14035 | 0.012597 |
| 1 1 3 1 | 22 49 1 2 | 100 105 | (-) 14036 | 0.017433 |
| 1 1 3 1 | 25 49 1 2 | 103 105 | (-) 14039 | -0.014551 |
| 1 1 3 1 | 26 49 1 2 | 104 105 | (-) 14040 | -0.010960 |
| 1 1 3 1 | 28 49 1 2 | 106 105 | (-) 14042 | 0.010006 |
| 1 1 3 1 | 31 49 1 2 | 109 105 | (-) 14045 | -0.006360 |
| 1 1 3 1 | 50 49 1 2 | 128 105 | (-) 14064 | -0.007723 |
| 1 1 3 1 | 51 49 1 2 | 129 105 | (-) 14065 | 0.014357 |
| 1 1 3 1 | 52 49 1 2 | 130 105 | (-) 14066 | 0.014206 |
| 1 1 3 1 | 53 49 1 2 | 131 105 | (-) 14067 | 0.018220 |
| 1 1 3 1 | 56 49 1 2 | 134 105 | (-) 14070 | -0.016553 |
| 1 1 3 1 | 8 53 1 2 | 86 109 | (-) 14558 | 0.007267 |
| 1 1 3 1 | 39 53 1 2 | 117 109 | (-) 14589 | 0.006557 |
| 3 2 1 2 | 8 6 2 1 | 39 118 | (+) 15717 | 0.020136 |
| 3 2 1 2 | 10 6 2 1 | 41 118 | (+) 15719 | -0.012110 |
| 3 2 1 2 | 23 7 1 1 | 23 119 | (+) 15835 | -0.009229 |
| 3 2 1 2 | 25 10 1 1 | 25 122 | (+) 16239 | 0.016015 |
| 3 2 1 2 | 27 10 1 1 | 27 122 | (+) 16241 | -0.009781 |
| 3 2 1 2 | 21 20 1 1 | 21 132 | (+) 17575 | -0.007568 |
| 3 2 1 2 | 18 28 2 1 | 49 140 | (+) 18675 | 0.009828 |
| 1 2 3 2 | 27 12 1 1 | 105 124 | (+) 16587 | -0.006294 |
| 1 2 3 2 | 13 16 1 1 | 91 128 | (+) 17109 | 0.011575 |
| 1 2 3 2 | 15 16 1 1 | 93 128 | (+) 17111 | -0.007617 |
| 1 2 3 2 | 9 26 1 1 | 87 138 | (-) 18445 | 0.006580 |
| 4 1 1 2 | 15 32 2 1 | 31 94 | (+) 32089 | -0.019826 |
| 4 1 1 2 | 3 38 1 1 | 3 100 | (+) 32625 | 0.022673 |
| 4 1 1 2 | 5 38 1 1 | 5 100 | (+) 32627 | -0.013308 |
| 4 1 1 2 | 13 42 2 1 | 29 104 | (+) 33027 | -0.014763 |
| 4 1 1 2 | 15 42 2 1 | 31 104 | (+) 33029 | 0.009289 |
| 4 1 1 2 | 11 52 2 1 | 27 114 | (+) 33965 | -0.007135 |
| 3 1 2 2 | 13 29 1 1 | 45 91 | (+) 31821 | 0.011007 |
| 3 1 2 2 | 1 32 1 1 | 33 94 | (+) 32091 | 0.011254 |
| 3 1 2 2 | 11 39 1 1 | 43 101 | (+) 32759 | 0.014484 |
| 3 1 2 2 | 13 39 1 1 | 45 101 | (+) 32761 | -0.009906 |
| 3 1 2 2 | 23 46 1 1 | 55 108 | (+) 33429 | 0.009441 |
| 3 1 2 2 | 9 49 1 1 | 41 111 | (+) 33697 | -0.008965 |
| 2 1 3 2 | 22 30 1 1 | 85 92 | (+) 31955 | -0.019810 |
| 2 1 3 2 | 24 30 1 1 | 87 92 | (+) 31957 | 0.011452 |
| 2 1 3 2 | 8 33 1 1 | 71 95 | (+) 32223 | -0.023711 |
| 2 1 3 2 | 10 33 1 1 | 73 95 | (+) 32225 | 0.014770 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9543
Printed all single excitations greater than 0.197609
Printed all double excitations greater than 0.006167
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5634 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1831 %
Double Excitation Contribution (+/-): 0.9834 % / 1.8335 %
||T1||/||T2|| : 5.8737
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 | | 0.831589 |
| 3 1 | 2 2 | 33 | | -0.466760 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 41 2 1 | 41 41 | (-) 5401 | 0.007059 |
| 3 1 1 1 | 11 41 2 1 | 42 41 | (+) 5402 | -0.008219 |
| 3 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | 0.010677 |
| 3 1 1 1 | 17 41 2 1 | 48 41 | (+) 5408 | 0.010100 |
| 3 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | -0.012602 |
| 3 1 1 1 | 27 41 2 1 | 58 41 | (+) 5418 | 0.007240 |
| 3 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | -0.010847 |
| 3 1 1 1 | 28 41 2 1 | 59 41 | (+) 5419 | 0.007285 |
| 3 1 1 1 | 31 41 2 1 | 62 41 | (+) 5422 | 0.007161 |
| 3 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.014666 |
| 3 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | -0.025513 |
| 3 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | -0.025966 |
| 3 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | -0.028970 |
| 3 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.029651 |
| 3 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | 0.016688 |
| 3 1 1 1 | 21 42 1 1 | 21 42 | (-) 5515 | -0.007051 |
| 3 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | -0.018302 |
| 3 1 1 1 | 25 42 1 1 | 25 42 | (-) 5519 | 0.011872 |
| 3 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | -0.011703 |
| 3 1 1 1 | 29 42 1 1 | 29 42 | (-) 5523 | -0.007805 |
| 3 1 1 1 | 30 42 1 1 | 30 42 | (-) 5524 | -0.008147 |
| 3 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.013774 |
| 3 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | 0.016997 |
| 3 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | -0.025338 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | 0.022367 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | -0.026098 |
| 3 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | 0.025433 |
| 3 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | -0.029120 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.027626 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.029873 |
| 3 1 1 1 | 20 42 2 1 | 51 42 | (+) 5545 | -0.015365 |
| 3 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | 0.016687 |
| 3 1 1 1 | 21 42 2 1 | 52 42 | (+) 5546 | 0.007247 |
| 3 1 1 1 | 21 42 2 1 | 52 42 | (-) 5546 | -0.006989 |
| 3 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | 0.017419 |
| 3 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | -0.018347 |
| 3 1 1 1 | 25 42 2 1 | 56 42 | (+) 5550 | -0.011245 |
| 3 1 1 1 | 25 42 2 1 | 56 42 | (-) 5550 | 0.011895 |
| 3 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | 0.010495 |
| 3 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | -0.011714 |
| 3 1 1 1 | 29 42 2 1 | 60 42 | (+) 5554 | 0.008186 |
| 3 1 1 1 | 29 42 2 1 | 60 42 | (-) 5554 | -0.007794 |
| 3 1 1 1 | 30 42 2 1 | 61 42 | (+) 5555 | 0.007309 |
| 3 1 1 1 | 30 42 2 1 | 61 42 | (-) 5555 | -0.008149 |
| 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.013856 |
| 3 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.014922 |
| 3 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | -0.011439 |
| 3 1 1 1 | 17 43 1 1 | 17 43 | (-) 5645 | -0.008859 |
| 3 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | -0.007155 |
| 3 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.013157 |
| 3 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | 0.012263 |
| 3 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | 0.015768 |
| 3 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.014494 |
| 3 1 1 1 | 29 43 2 1 | 60 43 | (-) 5688 | -0.009647 |
| 3 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | 0.009564 |
| 4 1 2 1 | 3 41 1 1 | 65 41 | (-) 5425 | 0.007607 |
| 1 1 3 1 | 13 41 1 1 | 91 41 | (-) 5451 | 0.008313 |
| 1 1 3 1 | 14 41 1 1 | 92 41 | (-) 5452 | -0.009865 |
| 1 1 3 1 | 15 41 1 1 | 93 41 | (-) 5453 | -0.007317 |
| 1 1 3 1 | 18 41 1 1 | 96 41 | (-) 5456 | 0.009247 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | 0.029175 |
| 1 1 3 1 | 21 41 1 1 | 99 41 | (-) 5459 | 0.008424 |
| 1 1 3 1 | 22 41 1 1 | 100 41 | (-) 5460 | 0.008031 |
| 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | 0.029751 |
| 1 1 3 1 | 28 41 1 1 | 106 41 | (-) 5466 | 0.022459 |
| 1 1 3 1 | 30 41 1 1 | 108 41 | (-) 5468 | -0.009584 |
| 1 1 3 1 | 33 41 1 1 | 111 41 | (-) 5471 | 0.016176 |
| 1 1 3 1 | 36 41 1 1 | 114 41 | (-) 5474 | -0.008296 |
| 1 1 3 1 | 37 41 1 1 | 115 41 | (-) 5475 | 0.007612 |
| 1 1 3 1 | 42 41 1 1 | 120 41 | (-) 5480 | 0.012939 |
| 1 1 3 1 | 7 43 1 1 | 85 43 | (-) 5713 | 0.012668 |
| 1 1 3 1 | 8 43 1 1 | 86 43 | (+) 5714 | -0.008373 |
| 1 1 3 1 | 8 43 1 1 | 86 43 | (-) 5714 | 0.012125 |
| 1 1 3 1 | 9 43 1 1 | 87 43 | (+) 5715 | -0.012031 |
| 1 1 3 1 | 9 43 1 1 | 87 43 | (-) 5715 | 0.016089 |
| 1 1 3 1 | 12 43 1 1 | 90 43 | (+) 5718 | 0.013865 |
| 1 1 3 1 | 12 43 1 1 | 90 43 | (-) 5718 | -0.014648 |
| 1 1 3 1 | 13 43 1 1 | 91 43 | (+) 5719 | 0.009160 |
| 1 1 3 1 | 13 43 1 1 | 91 43 | (-) 5719 | -0.009744 |
| 1 1 3 1 | 15 43 1 1 | 93 43 | (+) 5721 | -0.009588 |
| 1 1 3 1 | 15 43 1 1 | 93 43 | (-) 5721 | 0.009657 |
| 4 2 1 1 | 2 16 1 2 | 2 47 | (+) 27642 | 0.027166 |
| 4 2 1 1 | 3 16 1 2 | 3 47 | (+) 27643 | 0.015180 |
| 4 2 1 1 | 4 16 1 2 | 4 47 | (+) 27644 | -0.007292 |
| 4 2 1 1 | 5 16 1 2 | 5 47 | (+) 27645 | -0.017054 |
| 4 2 1 1 | 8 16 1 2 | 8 47 | (+) 27648 | 0.010992 |
| 4 2 1 1 | 10 16 1 2 | 10 47 | (+) 27650 | -0.010257 |
| 4 2 1 1 | 12 16 1 2 | 12 47 | (+) 27652 | -0.008066 |
| 4 2 1 1 | 13 16 1 2 | 13 47 | (+) 27653 | -0.007152 |
| 3 2 2 1 | 5 17 1 2 | 37 48 | (+) 27771 | 0.011796 |
| 3 2 2 1 | 6 17 1 2 | 38 48 | (+) 27772 | 0.011160 |
| 3 2 2 1 | 7 17 1 2 | 39 48 | (+) 27773 | 0.014325 |
| 3 2 2 1 | 10 17 1 2 | 42 48 | (+) 27776 | -0.013212 |
| 3 2 2 1 | 11 17 1 2 | 43 48 | (+) 27777 | -0.008905 |
| 3 2 2 1 | 13 17 1 2 | 45 48 | (+) 27779 | 0.008922 |
| 2 2 3 1 | 27 15 1 2 | 90 46 | (+) 27636 | 0.013396 |
| 2 2 3 1 | 28 15 1 2 | 91 46 | (+) 27637 | -0.023288 |
| 2 2 3 1 | 29 15 1 2 | 92 46 | (+) 27638 | -0.023900 |
| 2 2 3 1 | 30 15 1 2 | 93 46 | (+) 27639 | -0.026414 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.197163
Printed all double excitations greater than 0.006713
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.9482 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4715 %
Double Excitation Contribution (+/-): 0.8034 % / 1.7250 %
||T1||/||T2|| : 6.2088
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 | | 0.837872 |
| 1 3 | 4 1 | 82 | | -0.379167 |
| 1 3 | 7 1 | 85 | | -0.207034 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 16 48 1 2 | 94 104 | (-) 13896 | 0.032348 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9432
Printed all single excitations greater than 0.197455
Printed all double excitations greater than 0.031802
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 34406
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 64
Start vector guessed from diagonal
... selected element no. 65
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3579467984 9.7402278575
2 0.3591628598 9.7733185725
3 0.4199872192 11.4284335849
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.785011706832648
@@ 4 2 -106.783795645397035
@@ 4 3 -106.722971286016488
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7402 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1693 %
Double Excitation Contribution : 6.8307 %
||T1||/||T2|| : 3.6932
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 | | 0.577328 |
| 2 3 | 2 1 | 65 | | -0.323876 |
| 3 2 | 1 1 | 33 | | 0.577301 |
| 3 2 | 2 1 | 34 | | -0.323855 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | -0.013469 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.012709 |
| 4 1 1 1 | 5 5 1 2 | 5 61 | 23601 | -0.017433 |
| 4 1 1 1 | 14 5 1 2 | 14 61 | 23610 | -0.015864 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.013847 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.021804 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.019447 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.024397 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | 0.015942 |
| 3 1 2 1 | 14 4 1 2 | 46 60 | 23548 | 0.012271 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.024269 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.039972 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.040188 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.044174 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.044020 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | -0.024916 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.013737 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | 0.027132 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | -0.016905 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | 0.015248 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | 0.013441 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.021582 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | 0.014384 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | -0.014195 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.012776 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.020097 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.017198 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.022265 |
| 2 1 3 1 | 17 4 1 2 | 80 60 | 23582 | 0.011595 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | -0.010530 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.034187 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | -0.033437 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | -0.026256 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.021791 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.035594 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.035655 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.038834 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.039028 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | -0.021470 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.011486 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | 0.023806 |
| 2 1 3 1 | 21 5 1 2 | 84 61 | 23680 | -0.015012 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | 0.013833 |
| 2 1 3 1 | 25 5 1 2 | 88 61 | 23684 | 0.011786 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | 0.015847 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | 0.016562 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | 0.013166 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.019067 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | 0.012751 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | -0.012520 |
| 4 2 1 2 | 6 6 2 1 | 22 118 | 28976 | 0.011598 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | -0.010530 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.034186 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.024275 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.039977 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.040188 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.044169 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.044022 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | -0.024919 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.013740 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.027136 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | -0.016907 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.015249 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | 0.013440 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | 0.015847 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | 0.016564 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.013166 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.021803 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.019447 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.024398 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.021584 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | 0.014385 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.014195 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | -0.033439 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.026261 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.012712 |
| 3 2 2 2 | 9 6 1 1 | 41 118 | 28995 | -0.017435 |
| 3 2 2 2 | 18 6 1 1 | 50 118 | 29004 | -0.015863 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.012775 |
| 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | -0.013470 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | 0.015942 |
| 2 2 3 2 | 19 5 1 1 | 82 117 | 28942 | 0.012270 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.021796 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.035599 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.035655 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.038830 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.039029 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | -0.021473 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.011488 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.023810 |
| 2 2 3 2 | 26 6 1 1 | 89 118 | 29043 | -0.015013 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | 0.013833 |
| 2 2 3 2 | 30 6 1 1 | 93 118 | 29047 | 0.011785 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.020097 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.017198 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.022266 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.019069 |
| 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | 0.012752 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.012520 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | 0.013846 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.193048
Printed all double excitations greater than 0.010454
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7733 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3507 %
Double Excitation Contribution : 6.6493 %
||T1||/||T2|| : 3.7469
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 | | 0.580604 |
| 2 3 | 2 1 | 65 | | -0.320757 |
| 3 2 | 1 1 | 33 | | -0.580246 |
| 3 2 | 2 1 | 34 | | 0.320551 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | 0.013543 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | -0.012787 |
| 4 1 1 1 | 5 5 1 2 | 5 61 | 23601 | 0.017529 |
| 4 1 1 1 | 14 5 1 2 | 14 61 | 23610 | 0.015950 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | 0.019078 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.018355 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.023494 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | -0.016030 |
| 3 1 2 1 | 14 4 1 2 | 46 60 | 23548 | -0.012337 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | 0.021562 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | -0.038782 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.039939 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | -0.044061 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | 0.044197 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | 0.024990 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | -0.013819 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.027262 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | 0.016989 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.015324 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.013510 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.021192 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | -0.014128 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.014001 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | -0.012104 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | 0.019079 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.016830 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.021664 |
| 2 1 3 1 | 17 4 1 2 | 80 60 | 23582 | -0.011677 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | 0.010599 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.034409 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | 0.033637 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.026409 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | 0.021563 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | -0.035433 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.035702 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | -0.038979 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | 0.039335 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | 0.021699 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | -0.011591 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.024023 |
| 2 1 3 1 | 21 5 1 2 | 84 61 | 23680 | 0.015164 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | -0.013982 |
| 2 1 3 1 | 25 5 1 2 | 88 61 | 23684 | -0.011882 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | -0.015678 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | -0.016383 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.013022 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.019011 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | -0.012781 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.012501 |
| 4 2 1 2 | 6 6 2 1 | 22 118 | 28976 | 0.011684 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | -0.010605 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.034429 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.021579 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.038806 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.039963 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.044089 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.044225 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | -0.025006 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.013827 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.027278 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | -0.016999 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.015334 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | 0.013518 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | 0.015688 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | 0.016391 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.013030 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.019093 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.018367 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.023507 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.021203 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | 0.014136 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.014010 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | -0.033658 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.026425 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.012795 |
| 3 2 2 2 | 9 6 1 1 | 41 118 | 28995 | -0.017539 |
| 3 2 2 2 | 18 6 1 1 | 50 118 | 29004 | -0.015960 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.012114 |
| 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | -0.013551 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | 0.016040 |
| 2 2 3 2 | 19 5 1 1 | 82 117 | 28942 | 0.012345 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.021578 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.035454 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.035723 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.039004 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.039360 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | -0.021713 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.011598 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.024038 |
| 2 2 3 2 | 26 6 1 1 | 89 118 | 29043 | -0.015173 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | 0.013991 |
| 2 2 3 2 | 30 6 1 1 | 93 118 | 29047 | 0.011889 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.019092 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.016841 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.021675 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.019020 |
| 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | 0.012788 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.012510 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.193236
Printed all double excitations greater than 0.010314
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.4284 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6908 %
Double Excitation Contribution : 7.3092 %
||T1||/||T2|| : 3.5611
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 17 | | -0.946075 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 31 2 1 | 27 31 | 20803 | 0.063840 |
| 4 1 1 1 | 15 32 1 1 | 15 32 | 20885 | -0.057327 |
| 4 1 1 1 | 16 32 1 1 | 16 32 | 20886 | -0.058112 |
| 4 1 1 1 | 1 32 2 1 | 17 32 | 20887 | -0.065599 |
| 4 1 1 1 | 4 32 2 1 | 20 32 | 20890 | 0.067272 |
| 3 1 2 1 | 1 31 1 1 | 33 31 | 20809 | 0.066379 |
| 2 1 3 1 | 15 31 1 1 | 78 31 | 20854 | -0.057327 |
| 2 1 3 1 | 16 31 1 1 | 79 31 | 20855 | -0.058112 |
| 2 1 3 1 | 17 31 1 1 | 80 31 | 20856 | -0.065599 |
| 2 1 3 1 | 20 31 1 1 | 83 31 | 20859 | 0.067272 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.192552
Printed all double excitations greater than 0.054071
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 68718
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 64
Start vector guessed from diagonal
... selected element no. 65
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3559849311 9.6868427318
2 0.3588910747 9.7659229226
3 0.4202084655 11.4344540034
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.786973574163682
@@ 4 2 -106.784067430536624
@@ 4 3 -106.722750039702163
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6868 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6304 %
Double Excitation Contribution (+/-): 0.7145 % / 1.6550 %
||T1||/||T2|| : 6.4189
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 | | 0.579117 |
| 2 3 | 2 1 | 65 | | -0.341337 |
| 3 2 | 1 1 | 33 | | 0.579058 |
| 3 2 | 2 1 | 34 | | -0.341311 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 14 4 2 2 | 30 60 | (-) 23532 | 0.006735 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.006348 |
| 4 1 1 1 | 5 5 1 2 | 5 61 | (+) 23601 | -0.008291 |
| 4 1 1 1 | 5 5 1 2 | 5 61 | (-) 23601 | 0.008723 |
| 4 1 1 1 | 14 5 1 2 | 14 61 | (+) 23610 | -0.007525 |
| 4 1 1 1 | 14 5 1 2 | 14 61 | (-) 23610 | 0.007935 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.009644 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.009617 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.012192 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | (+) 23538 | 0.006905 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | -0.007976 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.010511 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.019044 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.019721 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.021846 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.021994 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | 0.012488 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.006880 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | -0.013602 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | 0.008487 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | -0.007663 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | -0.006739 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.011309 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | -0.007542 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | 0.007481 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.008738 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.008430 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | -0.008248 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.011065 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.015697 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.017071 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | -0.015599 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.016711 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | -0.012275 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | 0.013126 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.009272 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.011187 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.016858 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.014866 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.017455 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.016814 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.019177 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.018202 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.019497 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | (+) 23675 | -0.009991 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | (-) 23675 | 0.010763 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | 0.011280 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | -0.011935 |
| 2 1 3 1 | 21 5 1 2 | 84 61 | (+) 23680 | -0.007195 |
| 2 1 3 1 | 21 5 1 2 | 84 61 | (-) 23680 | 0.007538 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | (+) 23682 | 0.006741 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | (-) 23682 | -0.006952 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | 0.007627 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | -0.008306 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | 0.008074 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | -0.008678 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | 0.006453 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | -0.006902 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.009460 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.009982 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | (+) 23849 | 0.006235 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | (-) 23849 | -0.006685 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | -0.006473 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | 0.006598 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | -0.015699 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | 0.017074 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.010511 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.019048 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.019724 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.021847 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.021995 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | 0.012489 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.006881 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.013604 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | 0.008489 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | -0.007664 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | -0.006739 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | 0.007627 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | -0.008306 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | 0.008074 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | -0.008678 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | 0.006453 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.006903 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.009646 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.009617 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.012191 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.011309 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | -0.007542 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.007482 |
| 4 2 1 2 | 3 29 1 1 | 3 141 | (+) 31119 | 0.007197 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | -0.015600 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | 0.016712 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.012277 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.013128 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.006350 |
| 3 2 2 2 | 9 6 1 1 | 41 118 | (+) 28995 | -0.008293 |
| 3 2 2 2 | 9 6 1 1 | 41 118 | (-) 28995 | 0.008724 |
| 3 2 2 2 | 18 6 1 1 | 50 118 | (+) 29004 | -0.007525 |
| 3 2 2 2 | 18 6 1 1 | 50 118 | (-) 29004 | 0.007935 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.011186 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.014868 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.016815 |
| 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | 0.008247 |
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.011282 |
| 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | 0.006474 |
| 2 2 3 2 | 3 5 1 1 | 66 117 | (-) 28926 | 0.006737 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | (+) 28932 | 0.006906 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | -0.007977 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.009273 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.016860 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.017457 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.019178 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.019498 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | (-) 29038 | 0.010763 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.011938 |
| 2 2 3 2 | 26 6 1 1 | 89 118 | (-) 29043 | 0.007539 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | (-) 29045 | -0.006953 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.008740 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.008430 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.011065 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.009982 |
| 2 2 3 2 | 7 8 1 1 | 70 120 | (-) 29212 | -0.006685 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.006598 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.018202 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.009459 |
| 2 2 3 2 | 10 19 1 1 | 73 131 | (+) 30249 | 0.009991 |
| 2 2 3 2 | 11 19 1 1 | 74 131 | (+) 30250 | -0.006235 |
| 2 3 3 3 | 6 1 1 1 | 69 144 | (+) 31467 | -0.006742 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9600
Printed all single excitations greater than 0.197616
Printed all double excitations greater than 0.006157
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7659 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5109 %
Double Excitation Contribution (+/-): 0.7464 % / 1.7427 %
||T1||/||T2|| : 6.2590
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 | | 0.592339 |
| 2 3 | 2 1 | 65 | | -0.328947 |
| 3 2 | 1 1 | 33 | | -0.592032 |
| 3 2 | 2 1 | 34 | | 0.328776 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 14 4 2 2 | 30 60 | (-) 23532 | -0.006907 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.006521 |
| 4 1 1 1 | 5 5 1 2 | 5 61 | (+) 23601 | 0.008498 |
| 4 1 1 1 | 5 5 1 2 | 5 61 | (-) 23601 | -0.008941 |
| 4 1 1 1 | 14 5 1 2 | 14 61 | (+) 23610 | 0.007716 |
| 4 1 1 1 | 14 5 1 2 | 14 61 | (-) 23610 | -0.008136 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | 0.006741 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | -0.010641 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.009770 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.012182 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | (+) 23538 | -0.007077 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | 0.008176 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | -0.012267 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | 0.020318 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.020534 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | 0.022622 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.022622 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | -0.012836 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | 0.007066 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.013958 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | -0.008706 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | 0.007858 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | 0.006909 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.011023 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | 0.007379 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.007259 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | -0.008916 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.008268 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | 0.008416 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.010964 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | 0.016134 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | -0.017547 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | 0.016011 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | -0.017154 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.012595 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.013468 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | -0.009723 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | -0.011873 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | 0.017529 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.015613 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.018040 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | -0.017578 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | 0.019731 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.018952 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.019979 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | (+) 23675 | 0.010333 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | (-) 23675 | -0.010978 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.011642 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.012198 |
| 2 1 3 1 | 21 5 1 2 | 84 61 | (+) 23680 | 0.007424 |
| 2 1 3 1 | 21 5 1 2 | 84 61 | (-) 23680 | -0.007693 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | (+) 23682 | -0.006946 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | (-) 23682 | 0.007090 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | -0.007372 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | 0.008038 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | -0.007809 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | 0.008400 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.006677 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.009470 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.009589 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | (-) 23849 | 0.006415 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | 0.006410 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.006329 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | -0.016139 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | 0.017552 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.012279 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.020329 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.020541 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.022630 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.022637 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | 0.012845 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.007070 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.013967 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | 0.008710 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | -0.007861 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | -0.006912 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | 0.007377 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | -0.008043 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | 0.007814 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | -0.008404 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.006680 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.010646 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.009777 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.012190 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.011029 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | -0.007383 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.007262 |
| 4 2 1 2 | 3 29 1 1 | 3 141 | (+) 31119 | 0.007428 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | -0.016022 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | 0.017165 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.012604 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.013477 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.006525 |
| 3 2 2 2 | 9 6 1 1 | 41 118 | (+) 28995 | -0.008502 |
| 3 2 2 2 | 9 6 1 1 | 41 118 | (-) 28995 | 0.008945 |
| 3 2 2 2 | 18 6 1 1 | 50 118 | (+) 29004 | -0.007719 |
| 3 2 2 2 | 18 6 1 1 | 50 118 | (-) 29004 | 0.008139 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.011883 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.015618 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.017584 |
| 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | 0.008423 |
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.011648 |
| 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | 0.006412 |
| 2 2 3 2 | 3 5 1 1 | 66 117 | (-) 28926 | 0.006911 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | (+) 28932 | 0.007080 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | -0.008180 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.009733 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.017539 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.018046 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.019738 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.019991 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | (-) 29038 | 0.010986 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.012205 |
| 2 2 3 2 | 26 6 1 1 | 89 118 | (-) 29043 | 0.007697 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | (-) 29045 | -0.007093 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.008920 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.008274 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.010971 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.009595 |
| 2 2 3 2 | 7 8 1 1 | 70 120 | (-) 29212 | -0.006418 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.006331 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | -0.006739 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.018964 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.009474 |
| 2 2 3 2 | 10 19 1 1 | 73 131 | (+) 30249 | 0.010340 |
| 2 3 3 3 | 6 1 1 1 | 69 144 | (+) 31467 | -0.006949 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.197495
Printed all double excitations greater than 0.006311
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.4345 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0278 %
Double Excitation Contribution (+/-): 1.0734 % / 1.8988 %
||T1||/||T2|| : 5.7135
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 17 | | -0.960085 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 41 1 1 2 | 119 32 | (+) 4273 | -0.014311 |
| 1 2 3 1 | 41 2 1 2 | 119 33 | (+) 4407 | 0.025538 |
| 1 2 3 1 | 41 3 1 2 | 119 34 | (+) 4541 | 0.026309 |
| 1 2 3 1 | 41 4 1 2 | 119 35 | (+) 4675 | 0.030203 |
| 1 2 3 1 | 41 7 1 2 | 119 38 | (+) 5077 | -0.031030 |
| 1 2 3 1 | 41 8 1 2 | 119 39 | (+) 5211 | -0.017625 |
| 1 2 3 1 | 41 9 1 2 | 119 40 | (+) 5345 | 0.008077 |
| 1 2 3 1 | 41 10 1 2 | 119 41 | (+) 5479 | 0.019678 |
| 1 2 3 1 | 41 13 1 2 | 119 44 | (+) 5881 | -0.012711 |
| 1 2 3 1 | 41 15 1 2 | 119 46 | (+) 6149 | 0.011917 |
| 1 2 3 1 | 41 17 1 2 | 119 48 | (+) 6417 | 0.009281 |
| 1 2 3 1 | 41 18 1 2 | 119 49 | (+) 6551 | 0.008350 |
| 3 1 1 2 | 1 1 2 1 | 32 63 | (+) 8340 | -0.014311 |
| 3 1 1 2 | 2 1 2 1 | 33 63 | (+) 8341 | 0.025538 |
| 3 1 1 2 | 3 1 2 1 | 34 63 | (+) 8342 | 0.026309 |
| 3 1 1 2 | 4 1 2 1 | 35 63 | (+) 8343 | 0.030203 |
| 3 1 1 2 | 7 1 2 1 | 38 63 | (+) 8346 | -0.031030 |
| 3 1 1 2 | 8 1 2 1 | 39 63 | (+) 8347 | -0.017625 |
| 3 1 1 2 | 9 1 2 1 | 40 63 | (+) 8348 | 0.008077 |
| 3 1 1 2 | 10 1 2 1 | 41 63 | (+) 8349 | 0.019678 |
| 3 1 1 2 | 13 1 2 1 | 44 63 | (+) 8352 | -0.012711 |
| 3 1 1 2 | 15 1 2 1 | 46 63 | (+) 8354 | 0.011917 |
| 3 1 1 2 | 17 1 2 1 | 48 63 | (+) 8356 | 0.009281 |
| 3 1 1 2 | 18 1 2 1 | 49 63 | (+) 8357 | 0.008350 |
| 4 1 1 1 | 5 31 2 1 | 21 31 | (-) 20797 | -0.009251 |
| 4 1 1 1 | 6 31 2 1 | 22 31 | (-) 20798 | 0.010872 |
| 4 1 1 1 | 7 31 2 1 | 23 31 | (-) 20799 | 0.008121 |
| 4 1 1 1 | 10 31 2 1 | 26 31 | (-) 20802 | -0.010202 |
| 4 1 1 1 | 11 31 2 1 | 27 31 | (-) 20803 | -0.032317 |
| 4 1 1 1 | 13 31 2 1 | 29 31 | (-) 20805 | -0.009496 |
| 4 1 1 1 | 14 31 2 1 | 30 31 | (-) 20806 | -0.008924 |
| 4 1 1 1 | 14 32 1 1 | 14 32 | (-) 20884 | -0.016553 |
| 4 1 1 1 | 15 32 1 1 | 15 32 | (-) 20885 | 0.029099 |
| 4 1 1 1 | 16 32 1 1 | 16 32 | (-) 20886 | 0.029483 |
| 4 1 1 1 | 1 32 2 1 | 17 32 | (-) 20887 | 0.033289 |
| 4 1 1 1 | 4 32 2 1 | 20 32 | (-) 20890 | -0.034138 |
| 4 1 1 1 | 5 32 2 1 | 21 32 | (-) 20891 | -0.019222 |
| 4 1 1 1 | 6 32 2 1 | 22 32 | (-) 20892 | 0.007724 |
| 4 1 1 1 | 7 32 2 1 | 23 32 | (-) 20893 | 0.021116 |
| 4 1 1 1 | 10 32 2 1 | 26 32 | (-) 20896 | -0.013773 |
| 4 1 1 1 | 12 32 2 1 | 28 32 | (-) 20898 | 0.013582 |
| 4 1 1 1 | 14 32 2 1 | 30 32 | (-) 20900 | 0.009007 |
| 4 1 1 1 | 15 32 2 1 | 31 32 | (-) 20901 | 0.009501 |
| 3 1 2 1 | 30 30 1 1 | 62 30 | (-) 20744 | -0.007521 |
| 3 1 2 1 | 1 31 1 1 | 33 31 | (-) 20809 | -0.033590 |
| 3 1 2 1 | 4 31 1 1 | 36 31 | (-) 20812 | -0.025425 |
| 3 1 2 1 | 6 31 1 1 | 38 31 | (-) 20814 | 0.010783 |
| 3 1 2 1 | 9 31 1 1 | 41 31 | (-) 20817 | -0.018581 |
| 3 1 2 1 | 11 31 1 1 | 43 31 | (-) 20819 | -0.007630 |
| 3 1 2 1 | 12 31 1 1 | 44 31 | (-) 20820 | 0.009554 |
| 3 1 2 1 | 13 31 1 1 | 45 31 | (-) 20821 | -0.008816 |
| 3 1 2 1 | 14 31 1 1 | 46 31 | (-) 20822 | -0.007628 |
| 3 1 2 1 | 16 31 1 1 | 48 31 | (-) 20824 | -0.007187 |
| 3 1 2 1 | 18 31 1 1 | 50 31 | (-) 20826 | -0.014880 |
| 2 1 3 1 | 21 1 1 1 | 84 1 | (-) 18040 | -0.007110 |
| 2 1 3 1 | 2 30 1 1 | 65 30 | (-) 20747 | -0.008100 |
| 2 1 3 1 | 3 30 1 1 | 66 30 | (+) 20748 | 0.009315 |
| 2 1 3 1 | 3 30 1 1 | 66 30 | (-) 20748 | -0.012263 |
| 2 1 3 1 | 8 30 1 1 | 71 30 | (-) 20753 | -0.007484 |
| 2 1 3 1 | 9 30 1 1 | 72 30 | (+) 20754 | -0.011565 |
| 2 1 3 1 | 9 30 1 1 | 72 30 | (-) 20754 | 0.014510 |
| 2 1 3 1 | 10 30 1 1 | 73 30 | (+) 20755 | 0.007117 |
| 2 1 3 1 | 10 30 1 1 | 73 30 | (-) 20755 | -0.007728 |
| 2 1 3 1 | 19 30 1 1 | 82 30 | (+) 20764 | -0.008373 |
| 2 1 3 1 | 19 30 1 1 | 82 30 | (-) 20764 | 0.012529 |
| 2 1 3 1 | 20 30 1 1 | 83 30 | (+) 20765 | -0.008362 |
| 2 1 3 1 | 20 30 1 1 | 83 30 | (-) 20765 | 0.007616 |
| 2 1 3 1 | 23 30 1 1 | 86 30 | (+) 20768 | -0.008175 |
| 2 1 3 1 | 26 30 1 1 | 89 30 | (-) 20771 | -0.008812 |
| 2 1 3 1 | 14 31 1 1 | 77 31 | (-) 20853 | -0.016553 |
| 2 1 3 1 | 15 31 1 1 | 78 31 | (-) 20854 | 0.029099 |
| 2 1 3 1 | 16 31 1 1 | 79 31 | (-) 20855 | 0.029483 |
| 2 1 3 1 | 17 31 1 1 | 80 31 | (-) 20856 | 0.033289 |
| 2 1 3 1 | 20 31 1 1 | 83 31 | (-) 20859 | -0.034138 |
| 2 1 3 1 | 21 31 1 1 | 84 31 | (-) 20860 | -0.019222 |
| 2 1 3 1 | 22 31 1 1 | 85 31 | (-) 20861 | 0.007724 |
| 2 1 3 1 | 23 31 1 1 | 86 31 | (-) 20862 | 0.021116 |
| 2 1 3 1 | 26 31 1 1 | 89 31 | (-) 20865 | -0.013773 |
| 2 1 3 1 | 28 31 1 1 | 91 31 | (-) 20867 | 0.013582 |
| 2 1 3 1 | 30 31 1 1 | 93 31 | (-) 20869 | 0.009007 |
| 2 1 3 1 | 31 31 1 1 | 94 31 | (-) 20870 | 0.009501 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.197005
Printed all double excitations greater than 0.006896
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 : -107.1429585052150912
Iter. 1: Coupled cluster CCSD energy : -107.1330417162149473
Iter. 2: Coupled cluster CCSD energy : -107.1358974348638071
Iter. 3: Coupled cluster CCSD energy : -107.1371509402989801
Iter. 4: Coupled cluster CCSD energy : -107.1370528797070705
Iter. 5: Coupled cluster CCSD energy : -107.1370285562481826
Iter. 6: Coupled cluster CCSD energy : -107.1370249618256878
Iter. 7: Coupled cluster CCSD energy : -107.1370197973591587
Iter. 8: Coupled cluster CCSD energy : -107.1370182418193906
Iter. 9: Coupled cluster CCSD energy : -107.1370192999082462
Iter. 10: Coupled cluster CCSD energy : -107.1370193134741271
Iter. 11: Coupled cluster CCSD energy : -107.1370194275775560
Iter. 12: Coupled cluster CCSD energy : -107.1370194900031549
Iter. 13: Coupled cluster CCSD energy : -107.1370194765275699
Iter. 14: Coupled cluster CCSD energy : -107.1370194528078486
Iter. 15: Coupled cluster CCSD energy : -107.1370194486512162
CCSD energy converged to within 0.10D-07 is -107.137019448651
Final 2-norm of the CC vector function: 9.60619299D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.8440028645
Total RSTAR energy: -107.1429585052
Total CCSD energy: -107.1370194487
+--------------------------------------------+
! 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 0.2811081439 7.6493417092
2 0.3628700327 9.8741958786
3 0.3983835306 10.8405673149
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.855911304713430
@@ 1 2 -106.774149415931106
@@ 1 3 -106.738635918021131
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6493 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5611 %
Double Excitation Contribution : 4.4389 %
||T1||/||T2|| : 4.6398
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 | | 0.747276 |
| 1 1 | 3 2 | 59 | | -0.514917 |
| 1 1 | 6 2 | 62 | | -0.214600 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 18 1 2 1 | 74 1 | 2702 | -0.009002 |
| 1 1 1 1 | 28 1 2 1 | 84 1 | 3487 | -0.010784 |
| 1 1 1 1 | 30 1 2 1 | 86 1 | 3656 | 0.010034 |
| 1 1 1 1 | 1 4 2 1 | 57 4 | 1600 | -0.009692 |
| 1 1 1 1 | 1 7 2 1 | 57 7 | 1603 | -0.010154 |
| 1 1 1 1 | 1 8 2 1 | 57 8 | 1604 | -0.015802 |
| 1 1 1 1 | 3 8 2 1 | 59 8 | 1719 | 0.010974 |
| 1 1 1 1 | 1 13 2 1 | 57 13 | 1609 | -0.009231 |
| 1 1 1 1 | 1 14 2 1 | 57 14 | 1610 | 0.019178 |
| 1 1 1 1 | 3 14 2 1 | 59 14 | 1725 | -0.013318 |
| 1 1 1 1 | 1 15 2 1 | 57 15 | 1611 | -0.010572 |
| 1 1 1 1 | 1 24 2 1 | 57 24 | 1620 | 0.016717 |
| 1 1 1 1 | 3 24 2 1 | 59 24 | 1735 | -0.011339 |
| 1 1 1 1 | 1 25 2 1 | 57 25 | 1621 | 0.010534 |
| 1 1 1 1 | 1 31 2 1 | 57 31 | 1627 | -0.012099 |
| 1 1 1 1 | 2 1 2 2 | 58 57 | 1710 | 0.010475 |
| 1 1 1 1 | 3 1 2 2 | 59 57 | 1768 | 0.011436 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | 2010 | -0.032590 |
| 1 1 1 1 | 9 1 2 2 | 65 57 | 2137 | -0.009949 |
| 1 1 1 1 | 10 1 2 2 | 66 57 | 2202 | -0.009585 |
| 1 1 1 1 | 13 1 2 2 | 69 57 | 2403 | -0.039392 |
| 1 1 1 1 | 16 1 2 2 | 72 57 | 2613 | -0.032945 |
| 1 1 1 1 | 18 1 2 2 | 74 57 | 2758 | 0.013825 |
| 1 1 1 1 | 21 1 2 2 | 77 57 | 2983 | -0.025051 |
| 1 1 1 1 | 23 1 2 2 | 79 57 | 3138 | -0.010354 |
| 1 1 1 1 | 24 1 2 2 | 80 57 | 3217 | 0.013546 |
| 1 1 1 1 | 25 1 2 2 | 81 57 | 3297 | -0.012623 |
| 1 1 1 1 | 26 1 2 2 | 82 57 | 3378 | -0.011134 |
| 1 1 1 1 | 28 1 2 2 | 84 57 | 3543 | -0.010822 |
| 1 1 1 1 | 30 1 2 2 | 86 57 | 3712 | -0.021222 |
| 1 1 1 1 | 7 2 2 2 | 63 58 | 2011 | 0.008915 |
| 1 1 1 1 | 13 2 2 2 | 69 58 | 2404 | 0.009194 |
| 1 1 1 1 | 7 3 2 2 | 63 59 | 2012 | 0.022017 |
| 1 1 1 1 | 13 3 2 2 | 69 59 | 2405 | 0.026686 |
| 1 1 1 1 | 16 3 2 2 | 72 59 | 2615 | 0.022409 |
| 1 1 1 1 | 21 3 2 2 | 77 59 | 2985 | 0.017770 |
| 1 1 1 1 | 24 3 2 2 | 80 59 | 3219 | -0.008840 |
| 1 1 1 1 | 25 3 2 2 | 81 59 | 3299 | 0.009574 |
| 1 1 1 1 | 30 3 2 2 | 86 59 | 3714 | 0.014307 |
| 1 1 1 1 | 13 6 2 2 | 69 62 | 2408 | 0.010126 |
| 1 1 1 1 | 16 6 2 2 | 72 62 | 2618 | 0.008958 |
| 2 1 2 1 | 16 1 1 1 | 128 1 | 8129 | 0.010435 |
| 2 1 2 1 | 17 1 1 1 | 129 1 | 8257 | -0.009573 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | 6385 | -0.014272 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | 6498 | 0.027376 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | 6612 | 0.028242 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | 6727 | 0.036309 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | 7078 | -0.038338 |
| 2 1 2 1 | 8 1 1 2 | 120 57 | 7197 | -0.025122 |
| 2 1 2 1 | 9 1 1 2 | 121 57 | 7317 | 0.008466 |
| 2 1 2 1 | 10 1 1 2 | 122 57 | 7438 | 0.027372 |
| 2 1 2 1 | 13 1 1 2 | 125 57 | 7807 | -0.018274 |
| 2 1 2 1 | 15 1 1 2 | 127 57 | 8058 | 0.018578 |
| 2 1 2 1 | 17 1 1 2 | 129 57 | 8313 | 0.011357 |
| 2 1 2 1 | 18 1 1 2 | 130 57 | 8442 | 0.013554 |
| 2 1 2 1 | 7 2 1 2 | 119 58 | 7079 | 0.009062 |
| 2 1 2 1 | 1 3 1 2 | 113 59 | 6387 | 0.009671 |
| 2 1 2 1 | 2 3 1 2 | 114 59 | 6500 | -0.018985 |
| 2 1 2 1 | 3 3 1 2 | 115 59 | 6614 | -0.018757 |
| 2 1 2 1 | 4 3 1 2 | 116 59 | 6729 | -0.025861 |
| 2 1 2 1 | 7 3 1 2 | 119 59 | 7080 | 0.025550 |
| 2 1 2 1 | 8 3 1 2 | 120 59 | 7199 | 0.018668 |
| 2 1 2 1 | 10 3 1 2 | 122 59 | 7440 | -0.018924 |
| 2 1 2 1 | 13 3 1 2 | 125 59 | 7809 | 0.012641 |
| 2 1 2 1 | 15 3 1 2 | 127 59 | 8060 | -0.012958 |
| 2 1 2 1 | 18 3 1 2 | 130 59 | 8444 | -0.009460 |
| 2 1 2 1 | 4 6 1 2 | 116 62 | 6732 | -0.012065 |
| 2 1 2 1 | 7 6 1 2 | 119 62 | 7083 | 0.009787 |
| 2 1 2 1 | 8 6 1 2 | 120 62 | 7202 | 0.009615 |
| 3 1 3 1 | 16 1 1 1 | 159 1 | 12562 | 0.010435 |
| 3 1 3 1 | 17 1 1 1 | 160 1 | 12721 | -0.009573 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | 10353 | -0.014272 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | 10497 | 0.027376 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | 10642 | 0.028242 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | 10788 | 0.036309 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | 11232 | -0.038338 |
| 3 1 3 1 | 8 1 1 2 | 151 57 | 11382 | -0.025122 |
| 3 1 3 1 | 9 1 1 2 | 152 57 | 11533 | 0.008466 |
| 3 1 3 1 | 10 1 1 2 | 153 57 | 11685 | 0.027372 |
| 3 1 3 1 | 13 1 1 2 | 156 57 | 12147 | -0.018274 |
| 3 1 3 1 | 15 1 1 2 | 158 57 | 12460 | 0.018578 |
| 3 1 3 1 | 17 1 1 2 | 160 57 | 12777 | 0.011357 |
| 3 1 3 1 | 18 1 1 2 | 161 57 | 12937 | 0.013554 |
| 3 1 3 1 | 7 2 1 2 | 150 58 | 11233 | 0.009062 |
| 3 1 3 1 | 1 3 1 2 | 144 59 | 10355 | 0.009671 |
| 3 1 3 1 | 2 3 1 2 | 145 59 | 10499 | -0.018985 |
| 3 1 3 1 | 3 3 1 2 | 146 59 | 10644 | -0.018757 |
| 3 1 3 1 | 4 3 1 2 | 147 59 | 10790 | -0.025861 |
| 3 1 3 1 | 7 3 1 2 | 150 59 | 11234 | 0.025550 |
| 3 1 3 1 | 8 3 1 2 | 151 59 | 11384 | 0.018668 |
| 3 1 3 1 | 10 3 1 2 | 153 59 | 11687 | -0.018924 |
| 3 1 3 1 | 13 3 1 2 | 156 59 | 12149 | 0.012641 |
| 3 1 3 1 | 15 3 1 2 | 158 59 | 12462 | -0.012958 |
| 3 1 3 1 | 18 3 1 2 | 161 59 | 12939 | -0.009460 |
| 3 1 3 1 | 4 6 1 2 | 147 62 | 10793 | -0.012065 |
| 3 1 3 1 | 7 6 1 2 | 150 62 | 11237 | 0.009787 |
| 3 1 3 1 | 8 6 1 2 | 151 62 | 11387 | 0.009615 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9500
Printed all single excitations greater than 0.195511
Printed all double excitations greater than 0.008428
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8742 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6147 %
Double Excitation Contribution : 4.3853 %
||T1||/||T2|| : 4.6694
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 58 | | 0.809578 |
| 1 1 | 4 2 | 60 | | -0.385181 |
| 1 1 | 7 2 | 63 | | -0.225968 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 13 2 2 2 | 69 58 | 2404 | -0.044954 |
| 2 1 2 1 | 7 2 1 2 | 119 58 | 7079 | -0.043500 |
| 3 1 3 1 | 7 2 1 2 | 150 58 | 11233 | -0.043500 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9277
Printed all single excitations greater than 0.195566
Printed all double excitations greater than 0.041882
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.8406 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6072 %
Double Excitation Contribution : 4.3928 %
||T1||/||T2|| : 4.6653
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 | | 0.530352 |
| 1 1 | 3 2 | 59 | | 0.589538 |
| 1 1 | 6 2 | 62 | | 0.226161 |
| 2 2 | 1 1 | 113 | | 0.304851 |
| 3 3 | 1 1 | 144 | | 0.306547 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 28 3 2 1 | 84 3 | 3489 | -0.008546 |
| 1 1 1 1 | 1 8 2 1 | 57 8 | 1604 | -0.010978 |
| 1 1 1 1 | 3 8 2 1 | 59 8 | 1719 | -0.012411 |
| 1 1 1 1 | 1 14 2 1 | 57 14 | 1610 | 0.013352 |
| 1 1 1 1 | 3 14 2 1 | 59 14 | 1725 | 0.015084 |
| 1 1 1 1 | 1 24 2 1 | 57 24 | 1620 | 0.012159 |
| 1 1 1 1 | 3 24 2 1 | 59 24 | 1735 | 0.013333 |
| 1 1 1 1 | 1 31 2 1 | 57 31 | 1627 | -0.008873 |
| 1 1 1 1 | 3 31 2 1 | 59 31 | 1742 | -0.009657 |
| 1 1 1 1 | 6 1 2 2 | 62 57 | 1948 | -0.010513 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | 2010 | -0.022304 |
| 1 1 1 1 | 10 1 2 2 | 66 57 | 2202 | -0.008469 |
| 1 1 1 1 | 13 1 2 2 | 69 57 | 2403 | -0.028552 |
| 1 1 1 1 | 16 1 2 2 | 72 57 | 2613 | -0.023911 |
| 1 1 1 1 | 18 1 2 2 | 74 57 | 2758 | 0.011930 |
| 1 1 1 1 | 21 1 2 2 | 77 57 | 2983 | -0.016857 |
| 1 1 1 1 | 24 1 2 2 | 80 57 | 3217 | 0.010572 |
| 1 1 1 1 | 30 1 2 2 | 86 57 | 3712 | -0.015517 |
| 1 1 1 1 | 7 3 2 2 | 63 59 | 2012 | -0.026538 |
| 1 1 1 1 | 13 3 2 2 | 69 59 | 2405 | -0.031625 |
| 1 1 1 1 | 16 3 2 2 | 72 59 | 2615 | -0.026374 |
| 1 1 1 1 | 18 3 2 2 | 74 59 | 2760 | 0.011763 |
| 1 1 1 1 | 21 3 2 2 | 77 59 | 2985 | -0.019553 |
| 1 1 1 1 | 24 3 2 2 | 80 59 | 3219 | 0.011024 |
| 1 1 1 1 | 25 3 2 2 | 81 59 | 3299 | -0.009460 |
| 1 1 1 1 | 26 3 2 2 | 82 59 | 3380 | -0.008538 |
| 1 1 1 1 | 30 3 2 2 | 86 59 | 3714 | -0.017040 |
| 1 1 1 1 | 13 6 2 2 | 69 62 | 2408 | -0.011190 |
| 1 1 1 1 | 16 6 2 2 | 72 62 | 2618 | -0.009718 |
| 1 1 1 1 | 13 7 2 2 | 69 63 | 2409 | 0.009013 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | 6385 | -0.012858 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | 6498 | 0.020452 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | 6612 | 0.021545 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | 6727 | 0.024466 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | 7078 | -0.028614 |
| 2 1 2 1 | 8 1 1 2 | 120 57 | 7197 | -0.015385 |
| 2 1 2 1 | 10 1 1 2 | 122 57 | 7438 | 0.019212 |
| 2 1 2 1 | 13 1 1 2 | 125 57 | 7807 | -0.012834 |
| 2 1 2 1 | 15 1 1 2 | 127 57 | 8058 | 0.012884 |
| 2 1 2 1 | 17 1 1 2 | 129 57 | 8313 | 0.008535 |
| 2 1 2 1 | 18 1 1 2 | 130 57 | 8442 | 0.009454 |
| 2 1 2 1 | 1 3 1 2 | 113 59 | 6387 | -0.009222 |
| 2 1 2 1 | 2 3 1 2 | 114 59 | 6500 | 0.020287 |
| 2 1 2 1 | 3 3 1 2 | 115 59 | 6614 | 0.022657 |
| 2 1 2 1 | 4 3 1 2 | 116 59 | 6729 | 0.027687 |
| 2 1 2 1 | 7 3 1 2 | 119 59 | 7080 | -0.030922 |
| 2 1 2 1 | 8 3 1 2 | 120 59 | 7199 | -0.018936 |
| 2 1 2 1 | 10 3 1 2 | 122 59 | 7440 | 0.021664 |
| 2 1 2 1 | 13 3 1 2 | 125 59 | 7809 | -0.014410 |
| 2 1 2 1 | 15 3 1 2 | 127 59 | 8060 | 0.014569 |
| 2 1 2 1 | 17 3 1 2 | 129 59 | 8315 | 0.009231 |
| 2 1 2 1 | 18 3 1 2 | 130 59 | 8444 | 0.010609 |
| 2 1 2 1 | 2 6 1 2 | 114 62 | 6503 | 0.009813 |
| 2 1 2 1 | 3 6 1 2 | 115 62 | 6617 | 0.008824 |
| 2 1 2 1 | 4 6 1 2 | 116 62 | 6732 | 0.011539 |
| 2 1 2 1 | 7 6 1 2 | 119 62 | 7083 | -0.011072 |
| 2 1 2 1 | 1 13 1 2 | 113 69 | 6397 | -0.011921 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | 6400 | -0.010357 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | 10353 | -0.012871 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | 10497 | 0.020461 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | 10642 | 0.021548 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | 10788 | 0.024469 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | 11232 | -0.028614 |
| 3 1 3 1 | 8 1 1 2 | 151 57 | 11382 | -0.015385 |
| 3 1 3 1 | 10 1 1 2 | 153 57 | 11685 | 0.019212 |
| 3 1 3 1 | 13 1 1 2 | 156 57 | 12147 | -0.012834 |
| 3 1 3 1 | 15 1 1 2 | 158 57 | 12460 | 0.012884 |
| 3 1 3 1 | 17 1 1 2 | 160 57 | 12777 | 0.008535 |
| 3 1 3 1 | 18 1 1 2 | 161 57 | 12937 | 0.009454 |
| 3 1 3 1 | 1 3 1 2 | 144 59 | 10355 | -0.009210 |
| 3 1 3 1 | 2 3 1 2 | 145 59 | 10499 | 0.020278 |
| 3 1 3 1 | 3 3 1 2 | 146 59 | 10644 | 0.022655 |
| 3 1 3 1 | 4 3 1 2 | 147 59 | 10790 | 0.027684 |
| 3 1 3 1 | 7 3 1 2 | 150 59 | 11234 | -0.030922 |
| 3 1 3 1 | 8 3 1 2 | 151 59 | 11384 | -0.018936 |
| 3 1 3 1 | 10 3 1 2 | 153 59 | 11687 | 0.021665 |
| 3 1 3 1 | 13 3 1 2 | 156 59 | 12149 | -0.014410 |
| 3 1 3 1 | 15 3 1 2 | 158 59 | 12462 | 0.014569 |
| 3 1 3 1 | 17 3 1 2 | 160 59 | 12779 | 0.009231 |
| 3 1 3 1 | 18 3 1 2 | 161 59 | 12939 | 0.010609 |
| 3 1 3 1 | 2 6 1 2 | 145 62 | 10502 | 0.009823 |
| 3 1 3 1 | 3 6 1 2 | 146 62 | 10647 | 0.008830 |
| 3 1 3 1 | 4 6 1 2 | 147 62 | 10793 | 0.011541 |
| 3 1 3 1 | 7 6 1 2 | 150 62 | 11237 | -0.011074 |
| 3 1 3 1 | 1 13 1 2 | 144 69 | 10365 | -0.011989 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | 10368 | -0.010413 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | 0.017231 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | 0.015589 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | 6783 | 0.018481 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | 7134 | -0.019443 |
| 2 2 2 2 | 8 1 1 1 | 120 113 | 7253 | -0.011935 |
| 2 2 2 2 | 10 1 1 1 | 122 113 | 7494 | 0.013691 |
| 2 2 2 2 | 13 1 1 1 | 125 113 | 7863 | -0.008804 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | 6669 | -0.008736 |
| 2 2 2 2 | 4 2 1 1 | 116 114 | 6784 | -0.010922 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | 7135 | 0.009079 |
| 3 2 3 2 | 1 1 1 1 | 144 113 | 10409 | -0.011839 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | 10553 | 0.013846 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | 10698 | 0.012467 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | 10844 | 0.014465 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | 11288 | -0.015239 |
| 3 2 3 2 | 8 1 1 1 | 151 113 | 11438 | -0.008980 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | 11741 | 0.010407 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | 10410 | 0.013884 |
| 3 2 3 2 | 2 2 1 1 | 145 114 | 10554 | -0.011102 |
| 3 2 3 2 | 4 2 1 1 | 147 114 | 10845 | -0.008418 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | 10411 | 0.012524 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | 10412 | 0.014535 |
| 3 2 3 2 | 2 4 1 1 | 145 116 | 10556 | -0.008458 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | 10415 | -0.015322 |
| 3 2 3 2 | 1 8 1 1 | 144 120 | 10416 | -0.009029 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | 10418 | 0.010465 |
| 3 3 3 3 | 2 1 1 1 | 145 144 | 10584 | 0.017334 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | 0.015680 |
| 3 3 3 3 | 4 1 1 1 | 147 144 | 10875 | 0.018589 |
| 3 3 3 3 | 7 1 1 1 | 150 144 | 11319 | -0.019553 |
| 3 3 3 3 | 8 1 1 1 | 151 144 | 11469 | -0.012003 |
| 3 3 3 3 | 10 1 1 1 | 153 144 | 11772 | 0.013767 |
| 3 3 3 3 | 13 1 1 1 | 156 144 | 12234 | -0.008853 |
| 3 3 3 3 | 3 2 1 1 | 146 145 | 10730 | -0.008807 |
| 3 3 3 3 | 4 2 1 1 | 147 145 | 10876 | -0.011012 |
| 3 3 3 3 | 7 2 1 1 | 150 145 | 11320 | 0.009153 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9476
Printed all single excitations greater than 0.195558
Printed all double excitations greater than 0.008384
--------------------------
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 0.2785472111 7.5796551830
2 0.3581631784 9.7461158574
3 0.3741139612 10.1801587377
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.858472237510099
@@ 1 2 -106.778856270246578
@@ 1 3 -106.762905487409100
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5797 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4240 %
Double Excitation Contribution (+/-): 0.4651 % / 1.1109 %
||T1||/||T2|| : 7.9026
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 | | 0.748719 |
| 1 1 | 3 2 | 59 | | -0.522653 |
| 1 1 | 6 2 | 62 | | -0.214719 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 1 2 1 | 64 1 | (+) 2017 | 0.005102 |
| 1 1 1 1 | 14 1 2 1 | 70 1 | (+) 2416 | -0.006486 |
| 1 1 1 1 | 28 1 2 1 | 84 1 | (+) 3487 | -0.005604 |
| 1 1 1 1 | 28 1 2 1 | 84 1 | (-) 3487 | -0.005426 |
| 1 1 1 1 | 30 1 2 1 | 86 1 | (-) 3656 | 0.005034 |
| 1 1 1 1 | 1 8 2 1 | 57 8 | (-) 1604 | 0.007781 |
| 1 1 1 1 | 3 8 2 1 | 59 8 | (-) 1719 | -0.005404 |
| 1 1 1 1 | 1 14 2 1 | 57 14 | (-) 1610 | -0.009546 |
| 1 1 1 1 | 3 14 2 1 | 59 14 | (-) 1725 | 0.006685 |
| 1 1 1 1 | 1 15 2 1 | 57 15 | (-) 1611 | 0.005260 |
| 1 1 1 1 | 1 24 2 1 | 57 24 | (-) 1620 | -0.008336 |
| 1 1 1 1 | 3 24 2 1 | 59 24 | (-) 1735 | 0.005713 |
| 1 1 1 1 | 1 25 2 1 | 57 25 | (-) 1621 | -0.005273 |
| 1 1 1 1 | 1 31 2 1 | 57 31 | (-) 1627 | 0.006041 |
| 1 1 1 1 | 6 1 2 2 | 62 57 | (-) 1948 | -0.006052 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | -0.014884 |
| 1 1 1 1 | 9 1 2 2 | 65 57 | (-) 2137 | -0.005620 |
| 1 1 1 1 | 10 1 2 2 | 66 57 | (-) 2202 | -0.005129 |
| 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | -0.019371 |
| 1 1 1 1 | 16 1 2 2 | 72 57 | (-) 2613 | -0.016391 |
| 1 1 1 1 | 18 1 2 2 | 74 57 | (-) 2758 | 0.007001 |
| 1 1 1 1 | 21 1 2 2 | 77 57 | (-) 2983 | -0.012461 |
| 1 1 1 1 | 23 1 2 2 | 79 57 | (-) 3138 | -0.005162 |
| 1 1 1 1 | 24 1 2 2 | 80 57 | (-) 3217 | 0.006794 |
| 1 1 1 1 | 25 1 2 2 | 81 57 | (-) 3297 | -0.006280 |
| 1 1 1 1 | 26 1 2 2 | 82 57 | (-) 3378 | -0.005571 |
| 1 1 1 1 | 28 1 2 2 | 84 57 | (-) 3543 | -0.005452 |
| 1 1 1 1 | 30 1 2 2 | 86 57 | (-) 3712 | -0.010624 |
| 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | 0.009823 |
| 1 1 1 1 | 13 3 2 2 | 69 59 | (-) 2405 | 0.013153 |
| 1 1 1 1 | 16 3 2 2 | 72 59 | (-) 2615 | 0.011208 |
| 1 1 1 1 | 21 3 2 2 | 77 59 | (-) 2985 | 0.008899 |
| 1 1 1 1 | 30 3 2 2 | 86 59 | (-) 3714 | 0.007258 |
| 1 1 1 1 | 13 6 2 2 | 69 62 | (-) 2408 | 0.005199 |
| 2 1 2 1 | 16 1 1 1 | 128 1 | (-) 8129 | 0.005232 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (+) 6385 | -0.005849 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | -0.007312 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | (+) 6498 | 0.011198 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | 0.014011 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | 0.011841 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | 0.014228 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | (+) 6727 | 0.014963 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | (-) 6727 | 0.018457 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | (+) 7078 | -0.015715 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | (-) 7078 | -0.019268 |
| 2 1 2 1 | 8 1 1 2 | 120 57 | (+) 7197 | -0.010429 |
| 2 1 2 1 | 8 1 1 2 | 120 57 | (-) 7197 | -0.012698 |
| 2 1 2 1 | 10 1 1 2 | 122 57 | (+) 7438 | 0.011298 |
| 2 1 2 1 | 10 1 1 2 | 122 57 | (-) 7438 | 0.013753 |
| 2 1 2 1 | 13 1 1 2 | 125 57 | (+) 7807 | -0.007440 |
| 2 1 2 1 | 13 1 1 2 | 125 57 | (-) 7807 | -0.009179 |
| 2 1 2 1 | 15 1 1 2 | 127 57 | (+) 8058 | 0.007152 |
| 2 1 2 1 | 15 1 1 2 | 127 57 | (-) 8058 | 0.009325 |
| 2 1 2 1 | 17 1 1 2 | 129 57 | (+) 8313 | 0.005214 |
| 2 1 2 1 | 17 1 1 2 | 129 57 | (-) 8313 | 0.005697 |
| 2 1 2 1 | 18 1 1 2 | 130 57 | (+) 8442 | 0.005055 |
| 2 1 2 1 | 18 1 1 2 | 130 57 | (-) 8442 | 0.006800 |
| 2 1 2 1 | 1 3 1 2 | 113 59 | (-) 6387 | 0.005078 |
| 2 1 2 1 | 2 3 1 2 | 114 59 | (+) 6500 | -0.007464 |
| 2 1 2 1 | 2 3 1 2 | 114 59 | (-) 6500 | -0.009949 |
| 2 1 2 1 | 3 3 1 2 | 115 59 | (+) 6614 | -0.007729 |
| 2 1 2 1 | 3 3 1 2 | 115 59 | (-) 6614 | -0.009608 |
| 2 1 2 1 | 4 3 1 2 | 116 59 | (+) 6729 | -0.010469 |
| 2 1 2 1 | 4 3 1 2 | 116 59 | (-) 6729 | -0.013410 |
| 2 1 2 1 | 7 3 1 2 | 119 59 | (+) 7080 | 0.010355 |
| 2 1 2 1 | 7 3 1 2 | 119 59 | (-) 7080 | 0.013040 |
| 2 1 2 1 | 8 3 1 2 | 120 59 | (+) 7199 | 0.007836 |
| 2 1 2 1 | 8 3 1 2 | 120 59 | (-) 7199 | 0.009587 |
| 2 1 2 1 | 10 3 1 2 | 122 59 | (+) 7440 | -0.007837 |
| 2 1 2 1 | 10 3 1 2 | 122 59 | (-) 7440 | -0.009646 |
| 2 1 2 1 | 13 3 1 2 | 125 59 | (+) 7809 | 0.005177 |
| 2 1 2 1 | 13 3 1 2 | 125 59 | (-) 7809 | 0.006442 |
| 2 1 2 1 | 15 3 1 2 | 127 59 | (+) 8060 | -0.005054 |
| 2 1 2 1 | 15 3 1 2 | 127 59 | (-) 8060 | -0.006596 |
| 2 1 2 1 | 4 6 1 2 | 116 62 | (-) 6732 | -0.006096 |
| 3 1 3 1 | 16 1 1 1 | 159 1 | (-) 12562 | 0.005232 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (+) 10353 | -0.005849 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | -0.007312 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | (+) 10497 | 0.011198 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | 0.014011 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | 0.011841 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | 0.014228 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | (+) 10788 | 0.014963 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | (-) 10788 | 0.018457 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | (+) 11232 | -0.015715 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | (-) 11232 | -0.019268 |
| 3 1 3 1 | 8 1 1 2 | 151 57 | (+) 11382 | -0.010429 |
| 3 1 3 1 | 8 1 1 2 | 151 57 | (-) 11382 | -0.012698 |
| 3 1 3 1 | 10 1 1 2 | 153 57 | (+) 11685 | 0.011298 |
| 3 1 3 1 | 10 1 1 2 | 153 57 | (-) 11685 | 0.013753 |
| 3 1 3 1 | 13 1 1 2 | 156 57 | (+) 12147 | -0.007440 |
| 3 1 3 1 | 13 1 1 2 | 156 57 | (-) 12147 | -0.009179 |
| 3 1 3 1 | 15 1 1 2 | 158 57 | (+) 12460 | 0.007152 |
| 3 1 3 1 | 15 1 1 2 | 158 57 | (-) 12460 | 0.009325 |
| 3 1 3 1 | 17 1 1 2 | 160 57 | (+) 12777 | 0.005214 |
| 3 1 3 1 | 17 1 1 2 | 160 57 | (-) 12777 | 0.005697 |
| 3 1 3 1 | 18 1 1 2 | 161 57 | (+) 12937 | 0.005055 |
| 3 1 3 1 | 18 1 1 2 | 161 57 | (-) 12937 | 0.006800 |
| 3 1 3 1 | 1 3 1 2 | 144 59 | (-) 10355 | 0.005078 |
| 3 1 3 1 | 2 3 1 2 | 145 59 | (+) 10499 | -0.007464 |
| 3 1 3 1 | 2 3 1 2 | 145 59 | (-) 10499 | -0.009949 |
| 3 1 3 1 | 3 3 1 2 | 146 59 | (+) 10644 | -0.007729 |
| 3 1 3 1 | 3 3 1 2 | 146 59 | (-) 10644 | -0.009608 |
| 3 1 3 1 | 4 3 1 2 | 147 59 | (+) 10790 | -0.010469 |
| 3 1 3 1 | 4 3 1 2 | 147 59 | (-) 10790 | -0.013410 |
| 3 1 3 1 | 7 3 1 2 | 150 59 | (+) 11234 | 0.010355 |
| 3 1 3 1 | 7 3 1 2 | 150 59 | (-) 11234 | 0.013040 |
| 3 1 3 1 | 8 3 1 2 | 151 59 | (+) 11384 | 0.007836 |
| 3 1 3 1 | 8 3 1 2 | 151 59 | (-) 11384 | 0.009587 |
| 3 1 3 1 | 10 3 1 2 | 153 59 | (+) 11687 | -0.007837 |
| 3 1 3 1 | 10 3 1 2 | 153 59 | (-) 11687 | -0.009646 |
| 3 1 3 1 | 13 3 1 2 | 156 59 | (+) 12149 | 0.005177 |
| 3 1 3 1 | 13 3 1 2 | 156 59 | (-) 12149 | 0.006442 |
| 3 1 3 1 | 15 3 1 2 | 158 59 | (+) 12462 | -0.005054 |
| 3 1 3 1 | 15 3 1 2 | 158 59 | (-) 12462 | -0.006596 |
| 3 1 3 1 | 4 6 1 2 | 147 62 | (-) 10793 | -0.006096 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9440
Printed all single excitations greater than 0.198418
Printed all double excitations greater than 0.005022
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7461 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4721 %
Double Excitation Contribution (+/-): 0.4728 % / 1.0551 %
||T1||/||T2|| : 8.0280
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 58 | | 0.787133 |
| 1 1 | 4 2 | 60 | | -0.392416 |
| 1 1 | 7 2 | 63 | | -0.271411 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 2 2 1 | 64 2 | (+) 2018 | 0.005193 |
| 1 1 1 1 | 14 2 2 1 | 70 2 | (+) 2417 | -0.006710 |
| 1 1 1 1 | 28 2 2 1 | 84 2 | (+) 3488 | -0.005577 |
| 1 1 1 1 | 28 2 2 1 | 84 2 | (-) 3488 | -0.005811 |
| 1 1 1 1 | 2 7 2 1 | 58 7 | (-) 1660 | 0.005135 |
| 1 1 1 1 | 2 8 2 1 | 58 8 | (-) 1661 | 0.008003 |
| 1 1 1 1 | 2 13 2 1 | 58 13 | (-) 1666 | 0.005338 |
| 1 1 1 1 | 2 14 2 1 | 58 14 | (-) 1667 | -0.009854 |
| 1 1 1 1 | 2 15 2 1 | 58 15 | (-) 1668 | 0.005425 |
| 1 1 1 1 | 2 24 2 1 | 58 24 | (-) 1677 | -0.009028 |
| 1 1 1 1 | 2 25 2 1 | 58 25 | (-) 1678 | -0.005068 |
| 1 1 1 1 | 2 31 2 1 | 58 31 | (-) 1684 | 0.006579 |
| 1 1 1 1 | 6 2 2 2 | 62 58 | (-) 1949 | -0.005043 |
| 1 1 1 1 | 7 2 2 2 | 63 58 | (-) 2011 | -0.015653 |
| 1 1 1 1 | 9 2 2 2 | 65 58 | (-) 2138 | -0.005650 |
| 1 1 1 1 | 10 2 2 2 | 66 58 | (-) 2203 | -0.006185 |
| 1 1 1 1 | 13 2 2 2 | 69 58 | (-) 2404 | -0.021056 |
| 1 1 1 1 | 16 2 2 2 | 72 58 | (-) 2614 | -0.017868 |
| 1 1 1 1 | 18 2 2 2 | 74 58 | (-) 2759 | 0.009139 |
| 1 1 1 1 | 21 2 2 2 | 77 58 | (-) 2984 | -0.012442 |
| 1 1 1 1 | 23 2 2 2 | 79 58 | (-) 3139 | -0.004968 |
| 1 1 1 1 | 24 2 2 2 | 80 58 | (-) 3218 | 0.007839 |
| 1 1 1 1 | 25 2 2 2 | 81 58 | (-) 3298 | -0.005381 |
| 1 1 1 1 | 26 2 2 2 | 82 58 | (-) 3379 | -0.005188 |
| 1 1 1 1 | 30 2 2 2 | 86 58 | (-) 3713 | -0.011727 |
| 1 1 1 1 | 7 4 2 2 | 63 60 | (-) 2013 | 0.007360 |
| 1 1 1 1 | 13 4 2 2 | 69 60 | (-) 2406 | 0.010077 |
| 1 1 1 1 | 16 4 2 2 | 72 60 | (-) 2616 | 0.008571 |
| 1 1 1 1 | 21 4 2 2 | 77 60 | (-) 2986 | 0.006271 |
| 1 1 1 1 | 30 4 2 2 | 86 60 | (-) 3715 | 0.005655 |
| 1 1 1 1 | 13 7 2 2 | 69 63 | (-) 2409 | 0.006258 |
| 1 1 1 1 | 16 7 2 2 | 72 63 | (-) 2619 | 0.006114 |
| 2 1 2 1 | 16 2 1 1 | 128 2 | (-) 8130 | 0.005593 |
| 2 1 2 1 | 1 2 1 2 | 113 58 | (+) 6386 | -0.006596 |
| 2 1 2 1 | 1 2 1 2 | 113 58 | (-) 6386 | -0.007189 |
| 2 1 2 1 | 2 2 1 2 | 114 58 | (+) 6499 | 0.011923 |
| 2 1 2 1 | 2 2 1 2 | 114 58 | (-) 6499 | 0.013446 |
| 2 1 2 1 | 3 2 1 2 | 115 58 | (+) 6613 | 0.013195 |
| 2 1 2 1 | 3 2 1 2 | 115 58 | (-) 6613 | 0.015517 |
| 2 1 2 1 | 4 2 1 2 | 116 58 | (+) 6728 | 0.014572 |
| 2 1 2 1 | 4 2 1 2 | 116 58 | (-) 6728 | 0.017193 |
| 2 1 2 1 | 7 2 1 2 | 119 58 | (+) 7079 | -0.017690 |
| 2 1 2 1 | 7 2 1 2 | 119 58 | (-) 7079 | -0.021214 |
| 2 1 2 1 | 8 2 1 2 | 120 58 | (+) 7198 | -0.008880 |
| 2 1 2 1 | 8 2 1 2 | 120 58 | (-) 7198 | -0.011009 |
| 2 1 2 1 | 9 2 1 2 | 121 58 | (+) 7318 | 0.005815 |
| 2 1 2 1 | 9 2 1 2 | 121 58 | (-) 7318 | 0.006110 |
| 2 1 2 1 | 10 2 1 2 | 122 58 | (+) 7439 | 0.011761 |
| 2 1 2 1 | 10 2 1 2 | 122 58 | (-) 7439 | 0.014227 |
| 2 1 2 1 | 13 2 1 2 | 125 58 | (+) 7808 | -0.007698 |
| 2 1 2 1 | 13 2 1 2 | 125 58 | (-) 7808 | -0.009460 |
| 2 1 2 1 | 15 2 1 2 | 127 58 | (+) 8059 | 0.007190 |
| 2 1 2 1 | 15 2 1 2 | 127 58 | (-) 8059 | 0.009459 |
| 2 1 2 1 | 17 2 1 2 | 129 58 | (+) 8314 | 0.006122 |
| 2 1 2 1 | 17 2 1 2 | 129 58 | (-) 8314 | 0.006494 |
| 2 1 2 1 | 18 2 1 2 | 130 58 | (+) 8443 | 0.005033 |
| 2 1 2 1 | 18 2 1 2 | 130 58 | (-) 8443 | 0.006893 |
| 2 1 2 1 | 2 4 1 2 | 114 60 | (+) 6501 | -0.005881 |
| 2 1 2 1 | 2 4 1 2 | 114 60 | (-) 6501 | -0.006868 |
| 2 1 2 1 | 3 4 1 2 | 115 60 | (+) 6615 | -0.005431 |
| 2 1 2 1 | 3 4 1 2 | 115 60 | (-) 6615 | -0.007558 |
| 2 1 2 1 | 4 4 1 2 | 116 60 | (+) 6730 | -0.007517 |
| 2 1 2 1 | 4 4 1 2 | 116 60 | (-) 6730 | -0.008899 |
| 2 1 2 1 | 7 4 1 2 | 119 60 | (+) 7081 | 0.008046 |
| 2 1 2 1 | 7 4 1 2 | 119 60 | (-) 7081 | 0.010379 |
| 2 1 2 1 | 8 4 1 2 | 120 60 | (-) 7200 | 0.005860 |
| 2 1 2 1 | 10 4 1 2 | 122 60 | (+) 7441 | -0.005714 |
| 2 1 2 1 | 10 4 1 2 | 122 60 | (-) 7441 | -0.007053 |
| 2 1 2 1 | 7 7 1 2 | 119 63 | (+) 7084 | 0.005945 |
| 2 1 2 1 | 7 7 1 2 | 119 63 | (-) 7084 | 0.007332 |
| 3 1 3 1 | 16 2 1 1 | 159 2 | (-) 12563 | 0.005593 |
| 3 1 3 1 | 1 2 1 2 | 144 58 | (+) 10354 | -0.006596 |
| 3 1 3 1 | 1 2 1 2 | 144 58 | (-) 10354 | -0.007189 |
| 3 1 3 1 | 2 2 1 2 | 145 58 | (+) 10498 | 0.011923 |
| 3 1 3 1 | 2 2 1 2 | 145 58 | (-) 10498 | 0.013446 |
| 3 1 3 1 | 3 2 1 2 | 146 58 | (+) 10643 | 0.013195 |
| 3 1 3 1 | 3 2 1 2 | 146 58 | (-) 10643 | 0.015517 |
| 3 1 3 1 | 4 2 1 2 | 147 58 | (+) 10789 | 0.014572 |
| 3 1 3 1 | 4 2 1 2 | 147 58 | (-) 10789 | 0.017193 |
| 3 1 3 1 | 7 2 1 2 | 150 58 | (+) 11233 | -0.017690 |
| 3 1 3 1 | 7 2 1 2 | 150 58 | (-) 11233 | -0.021214 |
| 3 1 3 1 | 8 2 1 2 | 151 58 | (+) 11383 | -0.008880 |
| 3 1 3 1 | 8 2 1 2 | 151 58 | (-) 11383 | -0.011009 |
| 3 1 3 1 | 9 2 1 2 | 152 58 | (+) 11534 | 0.005815 |
| 3 1 3 1 | 9 2 1 2 | 152 58 | (-) 11534 | 0.006110 |
| 3 1 3 1 | 10 2 1 2 | 153 58 | (+) 11686 | 0.011761 |
| 3 1 3 1 | 10 2 1 2 | 153 58 | (-) 11686 | 0.014227 |
| 3 1 3 1 | 13 2 1 2 | 156 58 | (+) 12148 | -0.007698 |
| 3 1 3 1 | 13 2 1 2 | 156 58 | (-) 12148 | -0.009460 |
| 3 1 3 1 | 15 2 1 2 | 158 58 | (+) 12461 | 0.007190 |
| 3 1 3 1 | 15 2 1 2 | 158 58 | (-) 12461 | 0.009459 |
| 3 1 3 1 | 17 2 1 2 | 160 58 | (+) 12778 | 0.006122 |
| 3 1 3 1 | 17 2 1 2 | 160 58 | (-) 12778 | 0.006494 |
| 3 1 3 1 | 18 2 1 2 | 161 58 | (+) 12938 | 0.005033 |
| 3 1 3 1 | 18 2 1 2 | 161 58 | (-) 12938 | 0.006893 |
| 3 1 3 1 | 2 4 1 2 | 145 60 | (+) 10500 | -0.005881 |
| 3 1 3 1 | 2 4 1 2 | 145 60 | (-) 10500 | -0.006868 |
| 3 1 3 1 | 3 4 1 2 | 146 60 | (+) 10645 | -0.005431 |
| 3 1 3 1 | 3 4 1 2 | 146 60 | (-) 10645 | -0.007558 |
| 3 1 3 1 | 4 4 1 2 | 147 60 | (+) 10791 | -0.007517 |
| 3 1 3 1 | 4 4 1 2 | 147 60 | (-) 10791 | -0.008899 |
| 3 1 3 1 | 7 4 1 2 | 150 60 | (+) 11235 | 0.008046 |
| 3 1 3 1 | 7 4 1 2 | 150 60 | (-) 11235 | 0.010379 |
| 3 1 3 1 | 8 4 1 2 | 151 60 | (-) 11385 | 0.005860 |
| 3 1 3 1 | 10 4 1 2 | 153 60 | (+) 11688 | -0.005714 |
| 3 1 3 1 | 10 4 1 2 | 153 60 | (-) 11688 | -0.007053 |
| 3 1 3 1 | 7 7 1 2 | 150 63 | (+) 11238 | 0.005945 |
| 3 1 3 1 | 7 7 1 2 | 150 63 | (-) 11238 | 0.007332 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9260
Printed all single excitations greater than 0.198466
Printed all double excitations greater than 0.004944
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.1802 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7152 %
Double Excitation Contribution (+/-): 0.4473 % / 0.8375 %
||T1||/||T2|| : 8.7653
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 | | 0.504001 |
| 2 2 | 2 1 | 114 | | -0.393414 |
| 3 3 | 1 1 | 144 | | 0.503434 |
| 3 3 | 2 1 | 145 | | -0.392997 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 8 1 1 | 113 8 | (-) 6336 | 0.004766 |
| 2 1 2 1 | 1 14 1 1 | 113 14 | (-) 6342 | -0.005826 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | (+) 6391 | -0.007607 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | (-) 6391 | 0.008989 |
| 2 1 2 1 | 2 7 1 2 | 114 63 | (+) 6504 | 0.005432 |
| 2 1 2 1 | 2 7 1 2 | 114 63 | (-) 6504 | -0.006630 |
| 2 1 2 1 | 1 13 1 2 | 113 69 | (+) 6397 | -0.008898 |
| 2 1 2 1 | 1 13 1 2 | 113 69 | (-) 6397 | 0.010144 |
| 2 1 2 1 | 2 13 1 2 | 114 69 | (+) 6510 | 0.006667 |
| 2 1 2 1 | 2 13 1 2 | 114 69 | (-) 6510 | -0.007404 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | -0.007351 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | 0.008513 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | (+) 6513 | 0.005484 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | -0.006224 |
| 2 1 2 1 | 1 21 1 2 | 113 77 | (+) 6405 | -0.005098 |
| 2 1 2 1 | 1 21 1 2 | 113 77 | (-) 6405 | 0.005765 |
| 2 1 2 1 | 2 21 1 2 | 114 77 | (-) 6518 | -0.004596 |
| 2 1 2 1 | 1 30 1 2 | 113 86 | (+) 6414 | -0.004736 |
| 2 1 2 1 | 1 30 1 2 | 113 86 | (-) 6414 | 0.005586 |
| 3 1 3 1 | 1 8 1 1 | 144 8 | (-) 10304 | 0.004760 |
| 3 1 3 1 | 1 14 1 1 | 144 14 | (-) 10310 | -0.005819 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | (+) 10359 | -0.007599 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | (-) 10359 | 0.008978 |
| 3 1 3 1 | 2 7 1 2 | 145 63 | (+) 10503 | 0.005426 |
| 3 1 3 1 | 2 7 1 2 | 145 63 | (-) 10503 | -0.006623 |
| 3 1 3 1 | 1 13 1 2 | 144 69 | (+) 10365 | -0.008889 |
| 3 1 3 1 | 1 13 1 2 | 144 69 | (-) 10365 | 0.010132 |
| 3 1 3 1 | 2 13 1 2 | 145 69 | (+) 10509 | 0.006660 |
| 3 1 3 1 | 2 13 1 2 | 145 69 | (-) 10509 | -0.007396 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | -0.007343 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | 0.008503 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | (+) 10512 | 0.005478 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | -0.006217 |
| 3 1 3 1 | 1 21 1 2 | 144 77 | (+) 10373 | -0.005092 |
| 3 1 3 1 | 1 21 1 2 | 144 77 | (-) 10373 | 0.005758 |
| 3 1 3 1 | 2 21 1 2 | 145 77 | (-) 10517 | -0.004591 |
| 3 1 3 1 | 1 30 1 2 | 144 86 | (+) 10382 | -0.004730 |
| 3 1 3 1 | 1 30 1 2 | 144 86 | (-) 10382 | 0.005580 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.006599 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | 0.009971 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.012742 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.015508 |
| 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | -0.009470 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.005011 |
| 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | 0.011221 |
| 2 2 2 2 | 13 1 1 1 | 125 113 | (-) 7863 | -0.007266 |
| 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | 0.006702 |
| 2 2 2 2 | 17 1 1 1 | 129 113 | (-) 8369 | 0.005880 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | -0.005292 |
| 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | -0.008024 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | 0.011028 |
| 2 2 2 2 | 8 2 1 1 | 120 114 | (-) 7254 | 0.007386 |
| 2 2 2 2 | 10 2 1 1 | 122 114 | (-) 7495 | -0.008531 |
| 2 2 2 2 | 13 2 1 1 | 125 114 | (-) 7864 | 0.005596 |
| 2 2 2 2 | 15 2 1 1 | 127 114 | (-) 8115 | -0.005235 |
| 2 2 2 2 | 7 3 1 1 | 119 115 | (-) 7136 | 0.004612 |
| 3 2 3 2 | 1 1 1 1 | 144 113 | (+) 10409 | -0.008579 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | 0.011212 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | (-) 10553 | 0.005319 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | 0.009853 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | 0.008056 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | 0.011246 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | 0.010049 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | -0.011207 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | -0.012218 |
| 3 2 3 2 | 8 1 1 1 | 151 113 | (+) 11438 | -0.006530 |
| 3 2 3 2 | 8 1 1 1 | 151 113 | (-) 11438 | -0.007191 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | (+) 11741 | 0.007279 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | (-) 11741 | 0.008569 |
| 3 2 3 2 | 13 1 1 1 | 156 113 | (+) 12203 | -0.004651 |
| 3 2 3 2 | 13 1 1 1 | 156 113 | (-) 12203 | -0.005552 |
| 3 2 3 2 | 15 1 1 1 | 158 113 | (-) 12516 | 0.005196 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | 0.011206 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | (-) 10410 | -0.005304 |
| 3 2 3 2 | 2 2 1 1 | 145 114 | (+) 10554 | -0.012581 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | -0.008728 |
| 3 2 3 2 | 4 2 1 1 | 147 114 | (+) 10845 | -0.010861 |
| 3 2 3 2 | 4 2 1 1 | 147 114 | (-) 10845 | -0.006346 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | 0.008601 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | 0.008558 |
| 3 2 3 2 | 8 2 1 1 | 151 114 | (+) 11439 | 0.006123 |
| 3 2 3 2 | 8 2 1 1 | 151 114 | (-) 11439 | 0.005699 |
| 3 2 3 2 | 10 2 1 1 | 153 114 | (+) 11742 | -0.005700 |
| 3 2 3 2 | 10 2 1 1 | 153 114 | (-) 11742 | -0.006472 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | 0.009845 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | -0.008043 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | -0.008724 |
| 3 2 3 2 | 3 3 1 1 | 146 115 | (+) 10700 | -0.005969 |
| 3 2 3 2 | 4 3 1 1 | 147 115 | (+) 10846 | -0.005315 |
| 3 2 3 2 | 7 3 1 1 | 150 115 | (+) 11290 | 0.004710 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | 0.011236 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | -0.010034 |
| 3 2 3 2 | 2 4 1 1 | 145 116 | (+) 10556 | -0.010855 |
| 3 2 3 2 | 2 4 1 1 | 145 116 | (-) 10556 | 0.006333 |
| 3 2 3 2 | 3 4 1 1 | 146 116 | (+) 10701 | -0.005314 |
| 3 2 3 2 | 4 4 1 1 | 147 116 | (+) 10847 | -0.007520 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | -0.011195 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | 0.012203 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | 0.008593 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | -0.008547 |
| 3 2 3 2 | 3 7 1 1 | 146 119 | (+) 10704 | 0.004707 |
| 3 2 3 2 | 1 8 1 1 | 144 120 | (+) 10416 | -0.006523 |
| 3 2 3 2 | 1 8 1 1 | 144 120 | (-) 10416 | 0.007182 |
| 3 2 3 2 | 2 8 1 1 | 145 120 | (+) 10560 | 0.006117 |
| 3 2 3 2 | 2 8 1 1 | 145 120 | (-) 10560 | -0.005691 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | (+) 10418 | 0.007271 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | (-) 10418 | -0.008559 |
| 3 2 3 2 | 2 10 1 1 | 145 122 | (+) 10562 | -0.005694 |
| 3 2 3 2 | 2 10 1 1 | 145 122 | (-) 10562 | 0.006465 |
| 3 2 3 2 | 1 13 1 1 | 144 125 | (+) 10421 | -0.004646 |
| 3 2 3 2 | 1 13 1 1 | 144 125 | (-) 10421 | 0.005546 |
| 3 2 3 2 | 1 15 1 1 | 144 127 | (-) 10423 | -0.005190 |
| 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | 0.006592 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | 0.009959 |
| 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | 0.012727 |
| 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | -0.015491 |
| 3 3 3 3 | 8 1 1 1 | 151 144 | (-) 11469 | -0.009459 |
| 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | 0.005005 |
| 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | 0.011208 |
| 3 3 3 3 | 13 1 1 1 | 156 144 | (-) 12234 | -0.007258 |
| 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | 0.006694 |
| 3 3 3 3 | 17 1 1 1 | 160 144 | (-) 12864 | 0.005874 |
| 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | -0.005286 |
| 3 3 3 3 | 4 2 1 1 | 147 145 | (-) 10876 | -0.008015 |
| 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | 0.011016 |
| 3 3 3 3 | 8 2 1 1 | 151 145 | (-) 11470 | 0.007378 |
| 3 3 3 3 | 10 2 1 1 | 153 145 | (-) 11773 | -0.008522 |
| 3 3 3 3 | 13 2 1 1 | 156 145 | (-) 12235 | 0.005590 |
| 3 3 3 3 | 15 2 1 1 | 158 145 | (-) 12548 | -0.005230 |
| 3 3 3 3 | 7 3 1 1 | 150 146 | (-) 11321 | 0.004607 |
| 1 2 2 1 | 29 1 1 1 | 91 1 | (-) 19321 | -0.004701 |
| 4 2 3 1 | 9 1 1 1 | 127 1 | (-) 23227 | -0.004701 |
| 4 3 2 1 | 9 1 1 1 | 71 1 | (-) 26756 | -0.004695 |
| 1 3 3 1 | 29 1 1 1 | 107 1 | (-) 29942 | 0.004695 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9082
Printed all single excitations greater than 0.198711
Printed all double excitations greater than 0.004534
*******************************************************************************
--------------------------
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 0.3154185354 8.5829749549
2 0.3521438189 9.5823207529
3 0.3964946161 10.7891673347
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.821600913207263
@@ 2 2 -106.784875629764116
@@ 2 3 -106.740524832594375
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5830 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4599 %
Double Excitation Contribution : 4.5401 %
||T1||/||T2|| : 4.5854
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 | | 0.752950 |
| 1 2 | 3 1 | 65 | | -0.509395 |
| 1 2 | 6 1 | 68 | | -0.206494 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 26 2 2 | 50 82 | 10904 | 0.046770 |
| 2 1 1 1 | 22 26 2 2 | 53 82 | 10907 | -0.047599 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9346
Printed all single excitations greater than 0.195407
Printed all double excitations greater than 0.042615
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5823 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6337 %
Double Excitation Contribution : 4.3663 %
||T1||/||T2|| : 4.6800
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 | | 0.768887 |
| 2 1 | 2 2 | 33 | | -0.519785 |
| 2 1 | 3 2 | 34 | | -0.215293 |
| 2 1 | 4 2 | 35 | | -0.198778 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 25 2 1 1 | 25 2 | 159 | 0.010874 |
| 2 1 1 1 | 26 2 1 1 | 26 2 | 160 | -0.009596 |
| 2 1 1 1 | 7 41 2 1 | 38 41 | 5398 | -0.009631 |
| 2 1 1 1 | 10 41 2 1 | 41 41 | 5401 | -0.010432 |
| 2 1 1 1 | 11 41 2 1 | 42 41 | 5402 | -0.015963 |
| 2 1 1 1 | 16 41 2 1 | 47 41 | 5407 | -0.010027 |
| 2 1 1 1 | 17 41 2 1 | 48 41 | 5408 | 0.019369 |
| 2 1 1 1 | 18 41 2 1 | 49 41 | 5409 | -0.010616 |
| 2 1 1 1 | 27 41 2 1 | 58 41 | 5418 | 0.017317 |
| 2 1 1 1 | 28 41 2 1 | 59 41 | 5419 | 0.010104 |
| 2 1 1 1 | 13 42 1 1 | 13 42 | 5507 | -0.016869 |
| 2 1 1 1 | 14 42 1 1 | 14 42 | 5508 | 0.029354 |
| 2 1 1 1 | 15 42 1 1 | 15 42 | 5509 | 0.030924 |
| 2 1 1 1 | 16 42 1 1 | 16 42 | 5510 | 0.036596 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | 5513 | -0.041145 |
| 2 1 1 1 | 20 42 1 1 | 20 42 | 5514 | -0.023869 |
| 2 1 1 1 | 21 42 1 1 | 21 42 | 5515 | 0.010030 |
| 2 1 1 1 | 22 42 1 1 | 22 42 | 5516 | 0.028061 |
| 2 1 1 1 | 25 42 1 1 | 25 42 | 5519 | -0.018682 |
| 2 1 1 1 | 27 42 1 1 | 27 42 | 5521 | 0.018813 |
| 2 1 1 1 | 29 42 1 1 | 29 42 | 5523 | 0.011977 |
| 2 1 1 1 | 30 42 1 1 | 30 42 | 5524 | 0.013644 |
| 2 1 1 1 | 13 42 2 1 | 44 42 | 5538 | -0.014823 |
| 2 1 1 1 | 14 42 2 1 | 45 42 | 5539 | 0.027658 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | 5540 | 0.029928 |
| 2 1 1 1 | 16 42 2 1 | 47 42 | 5541 | 0.035544 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | 5544 | -0.040408 |
| 2 1 1 1 | 20 42 2 1 | 51 42 | 5545 | -0.023423 |
| 2 1 1 1 | 21 42 2 1 | 52 42 | 5546 | 0.010068 |
| 2 1 1 1 | 22 42 2 1 | 53 42 | 5547 | 0.027694 |
| 2 1 1 1 | 25 42 2 1 | 56 42 | 5550 | -0.018453 |
| 2 1 1 1 | 27 42 2 1 | 58 42 | 5552 | 0.018606 |
| 2 1 1 1 | 29 42 2 1 | 60 42 | 5554 | 0.011917 |
| 2 1 1 1 | 30 42 2 1 | 61 42 | 5555 | 0.013552 |
| 2 1 1 1 | 3 43 1 1 | 3 43 | 5631 | 0.021119 |
| 2 1 1 1 | 9 43 1 1 | 9 43 | 5637 | 0.026503 |
| 2 1 1 1 | 12 43 1 1 | 12 43 | 5640 | 0.022019 |
| 2 1 1 1 | 14 43 1 1 | 14 43 | 5642 | -0.009179 |
| 2 1 1 1 | 17 43 1 1 | 17 43 | 5645 | 0.017036 |
| 2 1 1 1 | 20 43 1 1 | 20 43 | 5648 | -0.009115 |
| 2 1 1 1 | 21 43 1 1 | 21 43 | 5649 | 0.008711 |
| 2 1 1 1 | 26 43 1 1 | 26 43 | 5654 | 0.013980 |
| 2 1 1 1 | 22 43 2 1 | 53 43 | 5681 | 0.013811 |
| 2 1 1 1 | 23 43 2 1 | 54 43 | 5682 | -0.022129 |
| 2 1 1 1 | 24 43 2 1 | 55 43 | 5683 | -0.020797 |
| 2 1 1 1 | 25 43 2 1 | 56 43 | 5684 | -0.027026 |
| 2 1 1 1 | 28 43 2 1 | 59 43 | 5687 | 0.026868 |
| 2 1 1 1 | 29 43 2 1 | 60 43 | 5688 | 0.018197 |
| 2 1 1 1 | 31 43 2 1 | 62 43 | 5690 | -0.018983 |
| 2 1 1 1 | 12 44 2 1 | 43 44 | 5805 | 0.009546 |
| 2 1 1 1 | 18 44 2 1 | 49 44 | 5811 | 0.011328 |
| 2 1 1 1 | 21 44 2 1 | 52 44 | 5814 | 0.008973 |
| 2 1 1 1 | 2 46 1 1 | 2 46 | 6032 | -0.012154 |
| 2 1 1 1 | 5 46 1 1 | 5 46 | 6035 | 0.008878 |
| 2 1 1 1 | 6 46 1 1 | 6 46 | 6036 | 0.008855 |
| 2 1 1 1 | 2 46 2 1 | 33 46 | 6063 | -0.009917 |
| 1 1 2 1 | 12 1 1 1 | 74 1 | 74 | -0.009001 |
| 1 1 2 1 | 22 1 1 1 | 84 1 | 84 | -0.011335 |
| 1 1 2 1 | 24 1 1 1 | 86 1 | 86 | 0.010029 |
| 1 1 2 1 | 3 41 1 1 | 65 41 | 5425 | -0.012578 |
| 1 1 2 1 | 30 41 1 1 | 92 41 | 5452 | 0.010053 |
| 1 1 2 1 | 34 41 1 1 | 96 41 | 5456 | -0.011497 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | 5457 | -0.033264 |
| 1 1 2 1 | 37 41 1 1 | 99 41 | 5459 | -0.011069 |
| 1 1 2 1 | 38 41 1 1 | 100 41 | 5460 | -0.011328 |
| 1 1 2 1 | 41 41 1 1 | 103 41 | 5463 | -0.040942 |
| 1 1 2 1 | 44 41 1 1 | 106 41 | 5466 | -0.034052 |
| 1 1 2 1 | 46 41 1 1 | 108 41 | 5468 | 0.016032 |
| 1 1 2 1 | 49 41 1 1 | 111 41 | 5471 | -0.024777 |
| 1 1 2 1 | 51 41 1 1 | 113 41 | 5473 | -0.010108 |
| 1 1 2 1 | 52 41 1 1 | 114 41 | 5474 | 0.014663 |
| 1 1 2 1 | 53 41 1 1 | 115 41 | 5475 | -0.011542 |
| 1 1 2 1 | 54 41 1 1 | 116 41 | 5476 | -0.010436 |
| 1 1 2 1 | 56 41 1 1 | 118 41 | 5478 | -0.009746 |
| 1 1 2 1 | 20 42 1 1 | 82 42 | 5576 | 0.010701 |
| 1 1 2 1 | 26 42 1 1 | 88 42 | 5582 | -0.012969 |
| 1 1 2 1 | 36 42 1 1 | 98 42 | 5592 | -0.011219 |
| 1 1 2 1 | 3 43 1 1 | 65 43 | 5693 | 0.012590 |
| 1 1 2 1 | 5 43 1 1 | 67 43 | 5695 | -0.012726 |
| 1 1 2 1 | 8 43 1 1 | 70 43 | 5698 | -0.009149 |
| 1 1 2 1 | 22 43 1 1 | 84 43 | 5712 | 0.009884 |
| 1 1 2 1 | 23 43 1 1 | 85 43 | 5713 | -0.018998 |
| 1 1 2 1 | 24 43 1 1 | 86 43 | 5714 | -0.019189 |
| 1 1 2 1 | 25 43 1 1 | 87 43 | 5715 | -0.025086 |
| 1 1 2 1 | 28 43 1 1 | 90 43 | 5718 | 0.025844 |
| 1 1 2 1 | 29 43 1 1 | 91 43 | 5719 | 0.017280 |
| 1 1 2 1 | 31 43 1 1 | 93 43 | 5721 | -0.018367 |
| 1 1 2 1 | 34 43 1 1 | 96 43 | 5724 | 0.012230 |
| 1 1 2 1 | 36 43 1 1 | 98 43 | 5726 | -0.012440 |
| 1 1 2 1 | 39 43 1 1 | 101 43 | 5729 | -0.009017 |
| 1 1 2 1 | 32 44 1 1 | 94 44 | 5856 | -0.009948 |
| 1 1 2 1 | 33 44 1 1 | 95 44 | 5857 | -0.009931 |
| 1 1 2 1 | 34 44 1 1 | 96 44 | 5858 | -0.009936 |
| 1 1 2 1 | 37 44 1 1 | 99 44 | 5861 | 0.012356 |
| 1 1 2 1 | 27 45 1 1 | 89 45 | 5985 | 0.008772 |
| 4 1 3 1 | 10 1 1 1 | 128 1 | 128 | 0.010883 |
| 4 1 3 1 | 11 1 1 1 | 129 1 | 129 | -0.009612 |
| 4 1 3 1 | 2 41 1 1 | 120 41 | 5480 | -0.021990 |
| 4 1 3 1 | 3 41 1 1 | 121 41 | 5481 | -0.008426 |
| 4 1 3 1 | 9 44 1 1 | 127 44 | 5889 | -0.008364 |
| 4 1 3 1 | 12 44 1 1 | 130 44 | 5892 | 0.011133 |
| 4 1 3 1 | 15 45 1 1 | 133 45 | 6029 | 0.008892 |
| 4 1 3 1 | 16 45 1 1 | 134 45 | 6030 | -0.011022 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.195585
Printed all double excitations greater than 0.008358
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7892 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6392 %
Double Excitation Contribution : 4.3608 %
||T1||/||T2|| : 4.6831
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 | | 0.810555 |
| 1 2 | 4 1 | 66 | | -0.390540 |
| 1 2 | 7 1 | 69 | | -0.223464 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 28 27 1 2 | 90 83 | 11078 | 0.044970 |
| 1 1 2 1 | 31 27 1 2 | 93 83 | 11081 | -0.053046 |
| 4 1 3 1 | 6 27 1 2 | 124 83 | 11112 | -0.041922 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9306
Printed all single excitations greater than 0.195591
Printed all double excitations greater than 0.041765
*******************************************************************************
--------------------------
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 0.3115931349 8.4788805122
2 0.3499657366 9.5230521186
3 0.3938488153 10.7171714347
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.825426313705094
@@ 2 2 -106.787053712064676
@@ 2 3 -106.743170633316566
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4789 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5487 %
Double Excitation Contribution (+/-): 0.3584 % / 1.0929 %
||T1||/||T2|| : 8.2403
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 | | 0.747937 |
| 1 2 | 3 1 | 65 | | -0.516683 |
| 1 2 | 6 1 | 68 | | -0.211862 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 62 | (-) 8179 | -0.004832 |
| 2 1 1 1 | 3 26 1 2 | 3 82 | (-) 10857 | 0.014813 |
| 2 1 1 1 | 6 26 1 2 | 6 82 | (-) 10860 | 0.012591 |
| 2 1 1 1 | 8 26 1 2 | 8 82 | (-) 10862 | -0.005556 |
| 2 1 1 1 | 11 26 1 2 | 11 82 | (-) 10865 | 0.009080 |
| 2 1 1 1 | 20 26 1 2 | 20 82 | (-) 10874 | 0.008166 |
| 2 1 1 1 | 16 26 2 2 | 47 82 | (-) 10901 | 0.008429 |
| 2 1 1 1 | 17 26 2 2 | 48 82 | (-) 10902 | -0.016175 |
| 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | -0.017133 |
| 2 1 1 1 | 19 26 2 2 | 50 82 | (-) 10904 | -0.021841 |
| 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | 0.023118 |
| 2 1 1 1 | 23 26 2 2 | 54 82 | (-) 10908 | 0.015549 |
| 2 1 1 1 | 24 26 2 2 | 55 82 | (-) 10909 | -0.006804 |
| 2 1 1 1 | 25 26 2 2 | 56 82 | (-) 10910 | -0.016925 |
| 2 1 1 1 | 28 26 2 2 | 59 82 | (-) 10913 | 0.010926 |
| 2 1 1 1 | 30 26 2 2 | 61 82 | (-) 10915 | -0.010132 |
| 2 1 1 1 | 22 28 1 2 | 22 84 | (-) 11144 | -0.005091 |
| 2 1 1 1 | 28 28 1 2 | 28 84 | (-) 11150 | 0.006208 |
| 2 1 1 1 | 2 29 1 2 | 2 85 | (-) 11258 | 0.011653 |
| 2 1 1 1 | 5 29 1 2 | 5 85 | (-) 11261 | -0.007541 |
| 2 1 1 1 | 7 29 1 2 | 7 85 | (-) 11263 | 0.007061 |
| 2 1 1 1 | 9 29 1 2 | 9 85 | (-) 11265 | 0.005635 |
| 2 1 1 1 | 24 29 1 2 | 24 85 | (-) 11280 | -0.005034 |
| 2 1 1 1 | 25 29 1 2 | 25 85 | (+) 11281 | -0.007452 |
| 2 1 1 1 | 25 29 1 2 | 25 85 | (-) 11281 | 0.009829 |
| 2 1 1 1 | 26 29 1 2 | 26 85 | (+) 11282 | -0.007564 |
| 2 1 1 1 | 26 29 1 2 | 26 85 | (-) 11282 | 0.009410 |
| 2 1 1 1 | 27 29 1 2 | 27 85 | (+) 11283 | -0.010382 |
| 2 1 1 1 | 27 29 1 2 | 27 85 | (-) 11283 | 0.013194 |
| 2 1 1 1 | 30 29 1 2 | 30 85 | (+) 11286 | 0.009926 |
| 2 1 1 1 | 30 29 1 2 | 30 85 | (-) 11286 | -0.012351 |
| 2 1 1 1 | 31 29 1 2 | 31 85 | (+) 11287 | 0.007668 |
| 2 1 1 1 | 31 29 1 2 | 31 85 | (-) 11287 | -0.009380 |
| 2 1 1 1 | 2 29 2 2 | 33 85 | (+) 11289 | -0.007399 |
| 2 1 1 1 | 2 29 2 2 | 33 85 | (-) 11289 | 0.009179 |
| 2 1 1 1 | 5 29 2 2 | 36 85 | (-) 11292 | -0.005936 |
| 2 1 1 1 | 7 29 2 2 | 38 85 | (-) 11294 | 0.005632 |
| 2 1 1 1 | 8 30 2 2 | 39 86 | (-) 11429 | 0.005121 |
| 2 1 1 1 | 13 33 1 2 | 13 89 | (-) 11805 | 0.006108 |
| 2 1 1 1 | 17 33 1 2 | 17 89 | (-) 11809 | -0.004864 |
| 2 1 1 1 | 22 42 2 2 | 53 98 | (+) 13051 | -0.006501 |
| 2 1 1 1 | 24 45 2 2 | 55 101 | (+) 13455 | 0.010557 |
| 2 1 1 1 | 26 45 2 2 | 57 101 | (+) 13457 | -0.007037 |
| 2 1 1 1 | 20 55 2 2 | 51 111 | (+) 14791 | -0.005236 |
| 1 1 2 1 | 37 4 1 2 | 99 60 | (-) 8005 | 0.005070 |
| 1 1 2 1 | 14 25 1 2 | 76 81 | (-) 10796 | 0.007356 |
| 1 1 2 1 | 20 25 1 2 | 82 81 | (-) 10802 | -0.008930 |
| 1 1 2 1 | 21 25 1 2 | 83 81 | (-) 10803 | 0.005268 |
| 1 1 2 1 | 30 25 1 2 | 92 81 | (-) 10812 | -0.006737 |
| 1 1 2 1 | 31 25 1 2 | 93 81 | (-) 10813 | -0.005970 |
| 1 1 2 1 | 1 26 1 2 | 63 82 | (-) 10917 | -0.008502 |
| 1 1 2 1 | 2 26 1 2 | 64 82 | (-) 10918 | -0.005577 |
| 1 1 2 1 | 16 26 1 2 | 78 82 | (+) 10932 | -0.005908 |
| 1 1 2 1 | 16 26 1 2 | 78 82 | (-) 10932 | 0.007333 |
| 1 1 2 1 | 17 26 1 2 | 79 82 | (+) 10933 | 0.011291 |
| 1 1 2 1 | 17 26 1 2 | 79 82 | (-) 10933 | -0.013992 |
| 1 1 2 1 | 18 26 1 2 | 80 82 | (+) 10934 | 0.011754 |
| 1 1 2 1 | 18 26 1 2 | 80 82 | (-) 10934 | -0.014100 |
| 1 1 2 1 | 19 26 1 2 | 81 82 | (+) 10935 | 0.014962 |
| 1 1 2 1 | 19 26 1 2 | 81 82 | (-) 10935 | -0.018321 |
| 1 1 2 1 | 22 26 1 2 | 84 82 | (+) 10938 | -0.015279 |
| 1 1 2 1 | 22 26 1 2 | 84 82 | (-) 10938 | 0.018487 |
| 1 1 2 1 | 23 26 1 2 | 85 82 | (+) 10939 | -0.010248 |
| 1 1 2 1 | 23 26 1 2 | 85 82 | (-) 10939 | 0.012479 |
| 1 1 2 1 | 24 26 1 2 | 86 82 | (-) 10940 | -0.005069 |
| 1 1 2 1 | 25 26 1 2 | 87 82 | (+) 10941 | 0.010766 |
| 1 1 2 1 | 25 26 1 2 | 87 82 | (-) 10941 | -0.013196 |
| 1 1 2 1 | 28 26 1 2 | 90 82 | (+) 10944 | -0.006961 |
| 1 1 2 1 | 28 26 1 2 | 90 82 | (-) 10944 | 0.008523 |
| 1 1 2 1 | 30 26 1 2 | 92 82 | (+) 10946 | 0.006663 |
| 1 1 2 1 | 30 26 1 2 | 92 82 | (-) 10946 | -0.008012 |
| 1 1 2 1 | 32 26 1 2 | 94 82 | (+) 10948 | 0.005193 |
| 1 1 2 1 | 32 26 1 2 | 94 82 | (-) 10948 | -0.006450 |
| 1 1 2 1 | 28 27 1 2 | 90 83 | (-) 11078 | 0.004992 |
| 1 1 2 1 | 31 27 1 2 | 93 83 | (-) 11081 | -0.005980 |
| 1 1 2 1 | 15 28 1 2 | 77 84 | (-) 11199 | -0.008226 |
| 1 1 2 1 | 21 28 1 2 | 83 84 | (-) 11205 | -0.009923 |
| 1 1 2 1 | 24 28 1 2 | 86 84 | (-) 11208 | -0.008492 |
| 1 1 2 1 | 29 28 1 2 | 91 84 | (-) 11213 | -0.006531 |
| 1 1 2 1 | 38 28 1 2 | 100 84 | (-) 11222 | -0.005444 |
| 1 1 2 1 | 54 32 1 2 | 116 88 | (-) 11774 | 0.006231 |
| 1 1 2 1 | 35 33 1 2 | 97 89 | (+) 11889 | 0.010244 |
| 1 1 2 1 | 37 33 1 2 | 99 89 | (+) 11891 | -0.006473 |
| 1 1 2 1 | 19 34 1 2 | 81 90 | (+) 12007 | 0.005430 |
| 1 1 2 1 | 7 41 1 2 | 69 97 | (+) 12933 | 0.012552 |
| 1 1 2 1 | 9 41 1 2 | 71 97 | (+) 12935 | -0.008303 |
| 4 1 3 1 | 13 25 1 2 | 131 81 | (-) 10851 | 0.012539 |
| 4 1 3 1 | 6 27 1 2 | 124 83 | (-) 11112 | -0.005007 |
| 4 1 3 1 | 9 28 1 2 | 127 84 | (-) 11249 | -0.005578 |
| 4 1 3 1 | 10 28 1 2 | 128 84 | (-) 11250 | 0.010883 |
| 4 1 3 1 | 11 28 1 2 | 129 84 | (-) 11251 | 0.011375 |
| 4 1 3 1 | 12 28 1 2 | 130 84 | (-) 11252 | 0.015120 |
| 4 1 3 1 | 15 28 1 2 | 133 84 | (-) 11255 | -0.015421 |
| 4 1 3 1 | 16 28 1 2 | 134 84 | (-) 11256 | -0.011254 |
| 4 1 3 1 | 1 32 1 2 | 119 88 | (-) 11777 | -0.005760 |
| 4 1 3 1 | 2 32 1 2 | 120 88 | (-) 11778 | -0.005284 |
| 4 1 3 1 | 3 51 1 2 | 121 107 | (+) 14325 | 0.007938 |
| 4 1 3 1 | 5 51 1 2 | 123 107 | (+) 14327 | -0.005725 |
| 1 2 2 2 | 55 5 1 1 | 117 117 | (-) 15661 | -0.006956 |
| 1 2 2 2 | 17 7 1 1 | 79 119 | (+) 15891 | 0.006822 |
| 1 3 2 3 | 21 21 1 1 | 83 164 | (-) 21925 | -0.006956 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9388
Printed all single excitations greater than 0.198543
Printed all double excitations greater than 0.004819
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5231 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4873 %
Double Excitation Contribution (+/-): 0.4338 % / 1.0789 %
||T1||/||T2|| : 8.0688
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 | | 0.764853 |
| 2 1 | 2 2 | 33 | | -0.536778 |
| 2 1 | 3 2 | 34 | | -0.228333 |
| 2 1 | 4 2 | 35 | | -0.216343 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 25 2 1 1 | 25 2 | (-) 159 | -0.005409 |
| 2 1 1 1 | 10 41 2 1 | 41 41 | (-) 5401 | 0.005189 |
| 2 1 1 1 | 11 41 2 1 | 42 41 | (+) 5402 | -0.005322 |
| 2 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | 0.007945 |
| 2 1 1 1 | 16 41 2 1 | 47 41 | (-) 5407 | 0.004982 |
| 2 1 1 1 | 17 41 2 1 | 48 41 | (+) 5408 | 0.006594 |
| 2 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | -0.009635 |
| 2 1 1 1 | 18 41 2 1 | 49 41 | (-) 5409 | 0.005282 |
| 2 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | -0.008609 |
| 2 1 1 1 | 28 41 2 1 | 59 41 | (-) 5419 | -0.005027 |
| 2 1 1 1 | 31 41 2 1 | 62 41 | (+) 5422 | 0.005522 |
| 2 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.006624 |
| 2 1 1 1 | 14 42 1 1 | 14 42 | (+) 5508 | 0.007569 |
| 2 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | -0.013393 |
| 2 1 1 1 | 15 42 1 1 | 15 42 | (+) 5509 | 0.011265 |
| 2 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | -0.014829 |
| 2 1 1 1 | 16 42 1 1 | 16 42 | (+) 5510 | 0.013646 |
| 2 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | -0.017710 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | (+) 5513 | -0.016758 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.020264 |
| 2 1 1 1 | 20 42 1 1 | 20 42 | (+) 5514 | -0.009471 |
| 2 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | 0.011710 |
| 2 1 1 1 | 21 42 1 1 | 21 42 | (-) 5515 | -0.004951 |
| 2 1 1 1 | 22 42 1 1 | 22 42 | (+) 5516 | 0.011565 |
| 2 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | -0.013857 |
| 2 1 1 1 | 25 42 1 1 | 25 42 | (+) 5519 | -0.007624 |
| 2 1 1 1 | 25 42 1 1 | 25 42 | (-) 5519 | 0.009234 |
| 2 1 1 1 | 27 42 1 1 | 27 42 | (+) 5521 | 0.007217 |
| 2 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | -0.009302 |
| 2 1 1 1 | 29 42 1 1 | 29 42 | (+) 5523 | 0.005608 |
| 2 1 1 1 | 29 42 1 1 | 29 42 | (-) 5523 | -0.005921 |
| 2 1 1 1 | 30 42 1 1 | 30 42 | (+) 5524 | 0.005070 |
| 2 1 1 1 | 30 42 1 1 | 30 42 | (-) 5524 | -0.006754 |
| 2 1 1 1 | 13 42 2 1 | 44 42 | (+) 5538 | -0.006424 |
| 2 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.007398 |
| 2 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | 0.011900 |
| 2 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | -0.013801 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | 0.012849 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | -0.014913 |
| 2 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | 0.015045 |
| 2 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | -0.017730 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.016862 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.020120 |
| 2 1 1 1 | 20 42 2 1 | 51 42 | (+) 5545 | -0.009647 |
| 2 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | 0.011685 |
| 2 1 1 1 | 21 42 2 1 | 52 42 | (-) 5546 | -0.004998 |
| 2 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | 0.011471 |
| 2 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | -0.013789 |
| 2 1 1 1 | 25 42 2 1 | 56 42 | (+) 5550 | -0.007521 |
| 2 1 1 1 | 25 42 2 1 | 56 42 | (-) 5550 | 0.009186 |
| 2 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | 0.007107 |
| 2 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | -0.009262 |
| 2 1 1 1 | 29 42 2 1 | 60 42 | (+) 5554 | 0.005556 |
| 2 1 1 1 | 29 42 2 1 | 60 42 | (-) 5554 | -0.005924 |
| 2 1 1 1 | 30 42 2 1 | 61 42 | (+) 5555 | 0.004974 |
| 2 1 1 1 | 30 42 2 1 | 61 42 | (-) 5555 | -0.006743 |
| 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.010997 |
| 2 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.013736 |
| 2 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | -0.011444 |
| 2 1 1 1 | 17 43 1 1 | 17 43 | (-) 5645 | -0.008794 |
| 2 1 1 1 | 26 43 1 1 | 26 43 | (-) 5654 | -0.007305 |
| 2 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.009015 |
| 2 1 1 1 | 24 43 2 1 | 55 43 | (+) 5683 | -0.005497 |
| 2 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | 0.009610 |
| 2 1 1 1 | 25 43 2 1 | 56 43 | (+) 5684 | -0.008082 |
| 2 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | 0.013004 |
| 2 1 1 1 | 28 43 2 1 | 59 43 | (+) 5687 | 0.010778 |
| 2 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.013484 |
| 2 1 1 1 | 29 43 2 1 | 60 43 | (+) 5688 | 0.007125 |
| 2 1 1 1 | 29 43 2 1 | 60 43 | (-) 5688 | -0.009082 |
| 2 1 1 1 | 31 43 2 1 | 62 43 | (+) 5690 | -0.008056 |
| 2 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | 0.009619 |
| 2 1 1 1 | 18 44 2 1 | 49 44 | (-) 5811 | -0.005990 |
| 2 1 1 1 | 2 46 1 1 | 2 46 | (-) 6032 | 0.005291 |
| 2 1 1 1 | 2 46 2 1 | 33 46 | (-) 6063 | 0.005506 |
| 1 1 2 1 | 22 1 1 1 | 84 1 | (-) 84 | 0.005580 |
| 1 1 2 1 | 24 1 1 1 | 86 1 | (-) 86 | -0.004970 |
| 1 1 2 1 | 3 41 1 1 | 65 41 | (-) 5425 | 0.006253 |
| 1 1 2 1 | 30 41 1 1 | 92 41 | (-) 5452 | -0.004932 |
| 1 1 2 1 | 34 41 1 1 | 96 41 | (-) 5456 | 0.005712 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | 0.016523 |
| 1 1 2 1 | 37 41 1 1 | 99 41 | (-) 5459 | 0.005501 |
| 1 1 2 1 | 38 41 1 1 | 100 41 | (-) 5460 | 0.005639 |
| 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | 0.020373 |
| 1 1 2 1 | 44 41 1 1 | 106 41 | (-) 5466 | 0.016980 |
| 1 1 2 1 | 46 41 1 1 | 108 41 | (-) 5468 | -0.007980 |
| 1 1 2 1 | 49 41 1 1 | 111 41 | (-) 5471 | 0.012341 |
| 1 1 2 1 | 51 41 1 1 | 113 41 | (-) 5473 | 0.005041 |
| 1 1 2 1 | 52 41 1 1 | 114 41 | (-) 5474 | -0.007318 |
| 1 1 2 1 | 53 41 1 1 | 115 41 | (-) 5475 | 0.005765 |
| 1 1 2 1 | 54 41 1 1 | 116 41 | (-) 5476 | 0.005219 |
| 1 1 2 1 | 20 42 1 1 | 82 42 | (-) 5576 | -0.005532 |
| 1 1 2 1 | 26 42 1 1 | 88 42 | (-) 5582 | 0.006698 |
| 1 1 2 1 | 36 42 1 1 | 98 42 | (-) 5592 | 0.005789 |
| 1 1 2 1 | 3 43 1 1 | 65 43 | (+) 5693 | 0.005381 |
| 1 1 2 1 | 3 43 1 1 | 65 43 | (-) 5693 | -0.006391 |
| 1 1 2 1 | 5 43 1 1 | 67 43 | (+) 5695 | -0.005156 |
| 1 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | 0.006465 |
| 1 1 2 1 | 22 43 1 1 | 84 43 | (-) 5712 | -0.005150 |
| 1 1 2 1 | 23 43 1 1 | 85 43 | (+) 5713 | -0.008415 |
| 1 1 2 1 | 23 43 1 1 | 85 43 | (-) 5713 | 0.009890 |
| 1 1 2 1 | 24 43 1 1 | 86 43 | (+) 5714 | -0.008414 |
| 1 1 2 1 | 24 43 1 1 | 86 43 | (-) 5714 | 0.009971 |
| 1 1 2 1 | 25 43 1 1 | 87 43 | (+) 5715 | -0.011075 |
| 1 1 2 1 | 25 43 1 1 | 87 43 | (-) 5715 | 0.013039 |
| 1 1 2 1 | 28 43 1 1 | 90 43 | (+) 5718 | 0.011055 |
| 1 1 2 1 | 28 43 1 1 | 90 43 | (-) 5718 | -0.013403 |
| 1 1 2 1 | 29 43 1 1 | 91 43 | (+) 5719 | 0.007585 |
| 1 1 2 1 | 29 43 1 1 | 91 43 | (-) 5719 | -0.008974 |
| 1 1 2 1 | 31 43 1 1 | 93 43 | (+) 5721 | -0.007911 |
| 1 1 2 1 | 31 43 1 1 | 93 43 | (-) 5721 | 0.009521 |
| 1 1 2 1 | 34 43 1 1 | 96 43 | (+) 5724 | 0.005200 |
| 1 1 2 1 | 34 43 1 1 | 96 43 | (-) 5724 | -0.006335 |
| 1 1 2 1 | 36 43 1 1 | 98 43 | (+) 5726 | -0.004972 |
| 1 1 2 1 | 36 43 1 1 | 98 43 | (-) 5726 | 0.006442 |
| 1 1 2 1 | 37 44 1 1 | 99 44 | (-) 5861 | -0.006130 |
| 4 1 3 1 | 10 1 1 1 | 128 1 | (-) 128 | -0.005409 |
| 4 1 3 1 | 2 41 1 1 | 120 41 | (-) 5480 | 0.010975 |
| 4 1 3 1 | 12 44 1 1 | 130 44 | (+) 5892 | 0.004920 |
| 4 1 3 1 | 12 44 1 1 | 130 44 | (-) 5892 | -0.005971 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.198481
Printed all double excitations greater than 0.004920
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7172 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5487 %
Double Excitation Contribution (+/-): 0.3663 % / 1.0850 %
||T1||/||T2|| : 8.2405
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 | | 0.214971 |
| 1 2 | 2 1 | 64 | | 0.793939 |
| 1 2 | 4 1 | 66 | | -0.410941 |
| 1 2 | 7 1 | 69 | | -0.243499 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 31 27 1 2 | 93 83 | (-) 11081 | 0.025416 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9515
Printed all single excitations greater than 0.198543
Printed all double excitations greater than 0.024094
*******************************************************************************
--------------------------
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 0.3154185354 8.5829749549
2 0.3521438189 9.5823207529
3 0.3964946161 10.7891673347
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.821600913207249
@@ 3 2 -106.784875629764116
@@ 3 3 -106.740524832594360
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5830 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4599 %
Double Excitation Contribution : 4.5401 %
||T1||/||T2|| : 4.5854
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 | | 0.752950 |
| 1 3 | 3 1 | 81 | | -0.509395 |
| 1 3 | 6 1 | 84 | | -0.206494 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 47 2 2 | 51 103 | 13719 | 0.046770 |
| 3 1 1 1 | 23 47 2 2 | 54 103 | 13722 | -0.047599 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9346
Printed all single excitations greater than 0.195407
Printed all double excitations greater than 0.042615
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5823 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6337 %
Double Excitation Contribution : 4.3663 %
||T1||/||T2|| : 4.6800
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 | | 0.768887 |
| 3 1 | 2 2 | 33 | | -0.519785 |
| 3 1 | 3 2 | 34 | | -0.215293 |
| 3 1 | 4 2 | 35 | | -0.198778 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 25 2 1 1 | 25 2 | 159 | 0.010883 |
| 3 1 1 1 | 26 2 1 1 | 26 2 | 160 | -0.009612 |
| 3 1 1 1 | 7 41 2 1 | 38 41 | 5398 | -0.009631 |
| 3 1 1 1 | 10 41 2 1 | 41 41 | 5401 | -0.010432 |
| 3 1 1 1 | 11 41 2 1 | 42 41 | 5402 | -0.015963 |
| 3 1 1 1 | 16 41 2 1 | 47 41 | 5407 | -0.010027 |
| 3 1 1 1 | 17 41 2 1 | 48 41 | 5408 | 0.019369 |
| 3 1 1 1 | 18 41 2 1 | 49 41 | 5409 | -0.010616 |
| 3 1 1 1 | 27 41 2 1 | 58 41 | 5418 | 0.017317 |
| 3 1 1 1 | 28 41 2 1 | 59 41 | 5419 | 0.010104 |
| 3 1 1 1 | 13 42 1 1 | 13 42 | 5507 | -0.014823 |
| 3 1 1 1 | 14 42 1 1 | 14 42 | 5508 | 0.027658 |
| 3 1 1 1 | 15 42 1 1 | 15 42 | 5509 | 0.029928 |
| 3 1 1 1 | 16 42 1 1 | 16 42 | 5510 | 0.035544 |
| 3 1 1 1 | 19 42 1 1 | 19 42 | 5513 | -0.040408 |
| 3 1 1 1 | 20 42 1 1 | 20 42 | 5514 | -0.023423 |
| 3 1 1 1 | 21 42 1 1 | 21 42 | 5515 | 0.010068 |
| 3 1 1 1 | 22 42 1 1 | 22 42 | 5516 | 0.027694 |
| 3 1 1 1 | 25 42 1 1 | 25 42 | 5519 | -0.018453 |
| 3 1 1 1 | 27 42 1 1 | 27 42 | 5521 | 0.018606 |
| 3 1 1 1 | 29 42 1 1 | 29 42 | 5523 | 0.011917 |
| 3 1 1 1 | 30 42 1 1 | 30 42 | 5524 | 0.013552 |
| 3 1 1 1 | 13 42 2 1 | 44 42 | 5538 | -0.016869 |
| 3 1 1 1 | 14 42 2 1 | 45 42 | 5539 | 0.029354 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | 5540 | 0.030924 |
| 3 1 1 1 | 16 42 2 1 | 47 42 | 5541 | 0.036596 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | 5544 | -0.041145 |
| 3 1 1 1 | 20 42 2 1 | 51 42 | 5545 | -0.023869 |
| 3 1 1 1 | 21 42 2 1 | 52 42 | 5546 | 0.010030 |
| 3 1 1 1 | 22 42 2 1 | 53 42 | 5547 | 0.028061 |
| 3 1 1 1 | 25 42 2 1 | 56 42 | 5550 | -0.018682 |
| 3 1 1 1 | 27 42 2 1 | 58 42 | 5552 | 0.018813 |
| 3 1 1 1 | 29 42 2 1 | 60 42 | 5554 | 0.011977 |
| 3 1 1 1 | 30 42 2 1 | 61 42 | 5555 | 0.013644 |
| 3 1 1 1 | 3 43 1 1 | 3 43 | 5631 | 0.021119 |
| 3 1 1 1 | 9 43 1 1 | 9 43 | 5637 | 0.026503 |
| 3 1 1 1 | 12 43 1 1 | 12 43 | 5640 | 0.022019 |
| 3 1 1 1 | 14 43 1 1 | 14 43 | 5642 | -0.009179 |
| 3 1 1 1 | 17 43 1 1 | 17 43 | 5645 | 0.017036 |
| 3 1 1 1 | 20 43 1 1 | 20 43 | 5648 | -0.009115 |
| 3 1 1 1 | 21 43 1 1 | 21 43 | 5649 | 0.008711 |
| 3 1 1 1 | 26 43 1 1 | 26 43 | 5654 | 0.013980 |
| 3 1 1 1 | 22 43 2 1 | 53 43 | 5681 | 0.009884 |
| 3 1 1 1 | 23 43 2 1 | 54 43 | 5682 | -0.018998 |
| 3 1 1 1 | 24 43 2 1 | 55 43 | 5683 | -0.019189 |
| 3 1 1 1 | 25 43 2 1 | 56 43 | 5684 | -0.025086 |
| 3 1 1 1 | 28 43 2 1 | 59 43 | 5687 | 0.025844 |
| 3 1 1 1 | 29 43 2 1 | 60 43 | 5688 | 0.017280 |
| 3 1 1 1 | 31 43 2 1 | 62 43 | 5690 | -0.018367 |
| 3 1 1 1 | 12 44 2 1 | 43 44 | 5805 | 0.009546 |
| 3 1 1 1 | 18 44 2 1 | 49 44 | 5811 | 0.011328 |
| 3 1 1 1 | 21 44 2 1 | 52 44 | 5814 | 0.008973 |
| 3 1 1 1 | 2 46 1 1 | 2 46 | 6032 | -0.009917 |
| 3 1 1 1 | 30 46 1 1 | 30 46 | 6060 | 0.008892 |
| 3 1 1 1 | 31 46 1 1 | 31 46 | 6061 | -0.011022 |
| 3 1 1 1 | 2 46 2 1 | 33 46 | 6063 | -0.012154 |
| 3 1 1 1 | 5 46 2 1 | 36 46 | 6066 | 0.008878 |
| 3 1 1 1 | 6 46 2 1 | 37 46 | 6067 | 0.008855 |
| 4 1 2 1 | 12 1 1 1 | 74 1 | 74 | -0.009001 |
| 4 1 2 1 | 3 41 1 1 | 65 41 | 5425 | -0.012578 |
| 4 1 2 1 | 3 43 1 1 | 65 43 | 5693 | 0.012230 |
| 4 1 2 1 | 5 43 1 1 | 67 43 | 5695 | -0.012440 |
| 4 1 2 1 | 8 43 1 1 | 70 43 | 5698 | -0.009017 |
| 1 1 3 1 | 6 1 1 1 | 84 1 | 84 | -0.011335 |
| 1 1 3 1 | 8 1 1 1 | 86 1 | 86 | 0.010029 |
| 1 1 3 1 | 50 1 1 1 | 128 1 | 128 | 0.010874 |
| 1 1 3 1 | 51 1 1 1 | 129 1 | 129 | -0.009596 |
| 1 1 3 1 | 14 41 1 1 | 92 41 | 5452 | 0.010053 |
| 1 1 3 1 | 18 41 1 1 | 96 41 | 5456 | -0.011497 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | 5457 | -0.033264 |
| 1 1 3 1 | 21 41 1 1 | 99 41 | 5459 | -0.011069 |
| 1 1 3 1 | 22 41 1 1 | 100 41 | 5460 | -0.011328 |
| 1 1 3 1 | 25 41 1 1 | 103 41 | 5463 | -0.040942 |
| 1 1 3 1 | 28 41 1 1 | 106 41 | 5466 | -0.034052 |
| 1 1 3 1 | 30 41 1 1 | 108 41 | 5468 | 0.016032 |
| 1 1 3 1 | 33 41 1 1 | 111 41 | 5471 | -0.024777 |
| 1 1 3 1 | 35 41 1 1 | 113 41 | 5473 | -0.010108 |
| 1 1 3 1 | 36 41 1 1 | 114 41 | 5474 | 0.014663 |
| 1 1 3 1 | 37 41 1 1 | 115 41 | 5475 | -0.011542 |
| 1 1 3 1 | 38 41 1 1 | 116 41 | 5476 | -0.010436 |
| 1 1 3 1 | 40 41 1 1 | 118 41 | 5478 | -0.009746 |
| 1 1 3 1 | 42 41 1 1 | 120 41 | 5480 | -0.021990 |
| 1 1 3 1 | 43 41 1 1 | 121 41 | 5481 | -0.008426 |
| 1 1 3 1 | 4 42 1 1 | 82 42 | 5576 | 0.010701 |
| 1 1 3 1 | 10 42 1 1 | 88 42 | 5582 | -0.012969 |
| 1 1 3 1 | 20 42 1 1 | 98 42 | 5592 | -0.011219 |
| 1 1 3 1 | 6 43 1 1 | 84 43 | 5712 | 0.013811 |
| 1 1 3 1 | 7 43 1 1 | 85 43 | 5713 | -0.022129 |
| 1 1 3 1 | 8 43 1 1 | 86 43 | 5714 | -0.020797 |
| 1 1 3 1 | 9 43 1 1 | 87 43 | 5715 | -0.027026 |
| 1 1 3 1 | 12 43 1 1 | 90 43 | 5718 | 0.026868 |
| 1 1 3 1 | 13 43 1 1 | 91 43 | 5719 | 0.018197 |
| 1 1 3 1 | 15 43 1 1 | 93 43 | 5721 | -0.018983 |
| 1 1 3 1 | 18 43 1 1 | 96 43 | 5724 | 0.012590 |
| 1 1 3 1 | 20 43 1 1 | 98 43 | 5726 | -0.012726 |
| 1 1 3 1 | 23 43 1 1 | 101 43 | 5729 | -0.009149 |
| 1 1 3 1 | 18 44 1 1 | 96 44 | 5858 | -0.008364 |
| 1 1 3 1 | 21 44 1 1 | 99 44 | 5861 | 0.011133 |
| 1 1 3 1 | 47 44 1 1 | 125 44 | 5887 | -0.009948 |
| 1 1 3 1 | 48 44 1 1 | 126 44 | 5888 | -0.009931 |
| 1 1 3 1 | 49 44 1 1 | 127 44 | 5889 | -0.009936 |
| 1 1 3 1 | 52 44 1 1 | 130 44 | 5892 | 0.012356 |
| 1 1 3 1 | 11 45 1 1 | 89 45 | 5985 | 0.008772 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.195585
Printed all double excitations greater than 0.008358
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7892 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6392 %
Double Excitation Contribution : 4.3608 %
||T1||/||T2|| : 4.6831
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 | | 0.810555 |
| 1 3 | 4 1 | 82 | | -0.390540 |
| 1 3 | 7 1 | 85 | | -0.223464 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 48 1 2 | 63 104 | 13865 | -0.041922 |
| 1 1 3 1 | 13 48 1 2 | 91 104 | 13893 | 0.044970 |
| 1 1 3 1 | 16 48 1 2 | 94 104 | 13896 | -0.053046 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9306
Printed all single excitations greater than 0.195591
Printed all double excitations greater than 0.041765
*******************************************************************************
--------------------------
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 0.3115931349 8.4788805122
2 0.3499657366 9.5230521186
3 0.3938488153 10.7171714347
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.825426313705080
@@ 3 2 -106.787053712064676
@@ 3 3 -106.743170633316552
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4789 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5487 %
Double Excitation Contribution (+/-): 0.3584 % / 1.0929 %
||T1||/||T2|| : 8.2403
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 | | 0.747937 |
| 1 3 | 3 1 | 81 | | -0.516683 |
| 1 3 | 6 1 | 84 | | -0.211862 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 62 | (-) 8179 | -0.004832 |
| 3 1 1 1 | 15 46 2 2 | 46 102 | (-) 13580 | 0.007356 |
| 3 1 1 1 | 21 46 2 2 | 52 102 | (-) 13586 | -0.008930 |
| 3 1 1 1 | 22 46 2 2 | 53 102 | (-) 13587 | 0.005268 |
| 3 1 1 1 | 31 46 2 2 | 62 102 | (-) 13596 | -0.006737 |
| 3 1 1 1 | 17 47 1 2 | 17 103 | (-) 13685 | 0.007333 |
| 3 1 1 1 | 18 47 1 2 | 18 103 | (-) 13686 | -0.013992 |
| 3 1 1 1 | 19 47 1 2 | 19 103 | (-) 13687 | -0.014100 |
| 3 1 1 1 | 20 47 1 2 | 20 103 | (-) 13688 | -0.018321 |
| 3 1 1 1 | 23 47 1 2 | 23 103 | (-) 13691 | 0.018487 |
| 3 1 1 1 | 24 47 1 2 | 24 103 | (-) 13692 | 0.012479 |
| 3 1 1 1 | 25 47 1 2 | 25 103 | (-) 13693 | -0.005069 |
| 3 1 1 1 | 26 47 1 2 | 26 103 | (-) 13694 | -0.013196 |
| 3 1 1 1 | 29 47 1 2 | 29 103 | (-) 13697 | 0.008523 |
| 3 1 1 1 | 31 47 1 2 | 31 103 | (-) 13699 | -0.008012 |
| 3 1 1 1 | 2 47 2 2 | 33 103 | (-) 13701 | -0.006450 |
| 3 1 1 1 | 17 47 2 2 | 48 103 | (-) 13716 | 0.008429 |
| 3 1 1 1 | 18 47 2 2 | 49 103 | (-) 13717 | -0.016175 |
| 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | -0.017133 |
| 3 1 1 1 | 20 47 2 2 | 51 103 | (-) 13719 | -0.021841 |
| 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | 0.023118 |
| 3 1 1 1 | 24 47 2 2 | 55 103 | (-) 13723 | 0.015549 |
| 3 1 1 1 | 25 47 2 2 | 56 103 | (-) 13724 | -0.006804 |
| 3 1 1 1 | 26 47 2 2 | 57 103 | (-) 13725 | -0.016925 |
| 3 1 1 1 | 29 47 2 2 | 60 103 | (-) 13728 | 0.010926 |
| 3 1 1 1 | 31 47 2 2 | 62 103 | (-) 13730 | -0.010132 |
| 3 1 1 1 | 16 49 2 2 | 47 105 | (-) 13983 | -0.008226 |
| 3 1 1 1 | 22 49 2 2 | 53 105 | (-) 13989 | -0.009923 |
| 3 1 1 1 | 25 49 2 2 | 56 105 | (-) 13992 | -0.008492 |
| 3 1 1 1 | 30 49 2 2 | 61 105 | (-) 13997 | -0.006531 |
| 3 1 1 1 | 1 50 1 2 | 1 106 | (-) 14071 | -0.011254 |
| 3 1 1 1 | 3 50 1 2 | 3 106 | (-) 14073 | 0.011653 |
| 3 1 1 1 | 6 50 1 2 | 6 106 | (-) 14076 | -0.007541 |
| 3 1 1 1 | 8 50 1 2 | 8 106 | (-) 14078 | 0.007061 |
| 3 1 1 1 | 10 50 1 2 | 10 106 | (-) 14080 | 0.005635 |
| 3 1 1 1 | 9 51 2 2 | 40 107 | (-) 14244 | 0.005121 |
| 3 1 1 1 | 20 55 2 2 | 51 111 | (+) 14791 | 0.005430 |
| 4 1 2 1 | 1 46 1 2 | 63 102 | (-) 13597 | -0.005970 |
| 4 1 2 1 | 2 47 1 2 | 64 103 | (-) 13732 | -0.008502 |
| 4 1 2 1 | 3 47 1 2 | 65 103 | (-) 13733 | -0.005577 |
| 4 1 2 1 | 1 48 1 2 | 63 104 | (-) 13865 | -0.005007 |
| 4 1 2 1 | 8 49 1 2 | 70 105 | (-) 14006 | -0.005444 |
| 4 1 2 1 | 5 54 1 2 | 67 110 | (+) 14673 | 0.010244 |
| 4 1 2 1 | 7 54 1 2 | 69 110 | (+) 14675 | -0.006473 |
| 1 1 3 1 | 21 4 1 2 | 99 60 | (-) 8005 | 0.005070 |
| 1 1 3 1 | 43 35 1 2 | 121 91 | (-) 12181 | -0.006956 |
| 1 1 3 1 | 23 46 1 2 | 101 102 | (-) 13635 | 0.012539 |
| 1 1 3 1 | 29 46 1 2 | 107 102 | (-) 13641 | 0.014813 |
| 1 1 3 1 | 32 46 1 2 | 110 102 | (-) 13644 | 0.012591 |
| 1 1 3 1 | 34 46 1 2 | 112 102 | (-) 13646 | -0.005556 |
| 1 1 3 1 | 37 46 1 2 | 115 102 | (-) 13649 | 0.009080 |
| 1 1 3 1 | 46 46 1 2 | 124 102 | (-) 13658 | 0.008166 |
| 1 1 3 1 | 13 48 1 2 | 91 104 | (-) 13893 | 0.004992 |
| 1 1 3 1 | 16 48 1 2 | 94 104 | (-) 13896 | -0.005980 |
| 1 1 3 1 | 48 48 1 2 | 126 104 | (-) 13928 | -0.005091 |
| 1 1 3 1 | 54 48 1 2 | 132 104 | (-) 13934 | 0.006208 |
| 1 1 3 1 | 19 49 1 2 | 97 105 | (-) 14033 | -0.005034 |
| 1 1 3 1 | 20 49 1 2 | 98 105 | (-) 14034 | 0.009829 |
| 1 1 3 1 | 21 49 1 2 | 99 105 | (-) 14035 | 0.009410 |
| 1 1 3 1 | 22 49 1 2 | 100 105 | (-) 14036 | 0.013194 |
| 1 1 3 1 | 25 49 1 2 | 103 105 | (-) 14039 | -0.012351 |
| 1 1 3 1 | 26 49 1 2 | 104 105 | (-) 14040 | -0.009380 |
| 1 1 3 1 | 28 49 1 2 | 106 105 | (-) 14042 | 0.009179 |
| 1 1 3 1 | 31 49 1 2 | 109 105 | (-) 14045 | -0.005936 |
| 1 1 3 1 | 33 49 1 2 | 111 105 | (-) 14047 | 0.005632 |
| 1 1 3 1 | 50 49 1 2 | 128 105 | (-) 14064 | -0.005578 |
| 1 1 3 1 | 51 49 1 2 | 129 105 | (-) 14065 | 0.010883 |
| 1 1 3 1 | 52 49 1 2 | 130 105 | (-) 14066 | 0.011375 |
| 1 1 3 1 | 53 49 1 2 | 131 105 | (-) 14067 | 0.015120 |
| 1 1 3 1 | 56 49 1 2 | 134 105 | (-) 14070 | -0.015421 |
| 1 1 3 1 | 8 53 1 2 | 86 109 | (-) 14558 | 0.006108 |
| 1 1 3 1 | 12 53 1 2 | 90 109 | (-) 14562 | -0.004864 |
| 1 1 3 1 | 39 53 1 2 | 117 109 | (-) 14589 | 0.006231 |
| 1 1 3 1 | 42 53 1 2 | 120 109 | (-) 14592 | -0.005760 |
| 1 1 3 1 | 43 53 1 2 | 121 109 | (-) 14593 | -0.005284 |
| 3 2 1 2 | 8 6 2 1 | 39 118 | (+) 15717 | 0.012552 |
| 3 2 1 2 | 10 6 2 1 | 41 118 | (+) 15719 | -0.008303 |
| 3 2 1 2 | 23 7 1 1 | 23 119 | (+) 15835 | -0.006501 |
| 3 2 1 2 | 25 10 1 1 | 25 122 | (+) 16239 | 0.010557 |
| 3 2 1 2 | 27 10 1 1 | 27 122 | (+) 16241 | -0.007037 |
| 3 2 1 2 | 21 20 1 1 | 21 132 | (+) 17575 | -0.005236 |
| 3 2 1 2 | 18 28 2 1 | 49 140 | (+) 18675 | 0.006822 |
| 1 2 3 2 | 13 16 1 1 | 91 128 | (+) 17109 | 0.007938 |
| 1 2 3 2 | 15 16 1 1 | 93 128 | (+) 17111 | -0.005725 |
| 1 2 3 2 | 9 26 1 1 | 87 138 | (-) 18445 | 0.006956 |
| 4 1 1 2 | 15 32 2 1 | 31 94 | (+) 32089 | -0.011754 |
| 4 1 1 2 | 3 38 1 1 | 3 100 | (+) 32625 | 0.015279 |
| 4 1 1 2 | 5 38 1 1 | 5 100 | (+) 32627 | -0.009926 |
| 4 1 1 2 | 13 42 2 1 | 29 104 | (+) 33027 | -0.010766 |
| 4 1 1 2 | 15 42 2 1 | 31 104 | (+) 33029 | 0.007399 |
| 4 1 1 2 | 11 52 2 1 | 27 114 | (+) 33965 | -0.005193 |
| 3 1 2 2 | 13 29 1 1 | 45 91 | (+) 31821 | 0.005908 |
| 3 1 2 2 | 1 32 1 1 | 33 94 | (+) 32091 | 0.007564 |
| 3 1 2 2 | 11 39 1 1 | 43 101 | (+) 32759 | 0.010248 |
| 3 1 2 2 | 13 39 1 1 | 45 101 | (+) 32761 | -0.007668 |
| 3 1 2 2 | 23 46 1 1 | 55 108 | (+) 33429 | 0.006961 |
| 3 1 2 2 | 9 49 1 1 | 41 111 | (+) 33697 | -0.006663 |
| 2 1 3 2 | 22 30 1 1 | 85 92 | (+) 31955 | -0.011291 |
| 2 1 3 2 | 24 30 1 1 | 87 92 | (+) 31957 | 0.007452 |
| 2 1 3 2 | 8 33 1 1 | 71 95 | (+) 32223 | -0.014962 |
| 2 1 3 2 | 10 33 1 1 | 73 95 | (+) 32225 | 0.010382 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9388
Printed all single excitations greater than 0.198543
Printed all double excitations greater than 0.004819
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5231 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4873 %
Double Excitation Contribution (+/-): 0.4338 % / 1.0789 %
||T1||/||T2|| : 8.0688
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 | | 0.764853 |
| 3 1 | 2 2 | 33 | | -0.536778 |
| 3 1 | 3 2 | 34 | | -0.228333 |
| 3 1 | 4 2 | 35 | | -0.216343 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 25 2 1 1 | 25 2 | (-) 159 | -0.005409 |
| 3 1 1 1 | 10 41 2 1 | 41 41 | (-) 5401 | 0.005189 |
| 3 1 1 1 | 11 41 2 1 | 42 41 | (+) 5402 | -0.005322 |
| 3 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | 0.007945 |
| 3 1 1 1 | 16 41 2 1 | 47 41 | (-) 5407 | 0.004982 |
| 3 1 1 1 | 17 41 2 1 | 48 41 | (+) 5408 | 0.006594 |
| 3 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | -0.009635 |
| 3 1 1 1 | 18 41 2 1 | 49 41 | (-) 5409 | 0.005282 |
| 3 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | -0.008609 |
| 3 1 1 1 | 28 41 2 1 | 59 41 | (-) 5419 | -0.005027 |
| 3 1 1 1 | 31 41 2 1 | 62 41 | (+) 5422 | 0.005522 |
| 3 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.007398 |
| 3 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | -0.013801 |
| 3 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | -0.014913 |
| 3 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | -0.017730 |
| 3 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.020120 |
| 3 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | 0.011685 |
| 3 1 1 1 | 21 42 1 1 | 21 42 | (-) 5515 | -0.004998 |
| 3 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | -0.013789 |
| 3 1 1 1 | 25 42 1 1 | 25 42 | (-) 5519 | 0.009186 |
| 3 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | -0.009262 |
| 3 1 1 1 | 29 42 1 1 | 29 42 | (-) 5523 | -0.005924 |
| 3 1 1 1 | 30 42 1 1 | 30 42 | (-) 5524 | -0.006743 |
| 3 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.006624 |
| 3 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | 0.007569 |
| 3 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | -0.013393 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | 0.011265 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | -0.014829 |
| 3 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | 0.013646 |
| 3 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | -0.017710 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.016758 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.020264 |
| 3 1 1 1 | 20 42 2 1 | 51 42 | (+) 5545 | -0.009471 |
| 3 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | 0.011710 |
| 3 1 1 1 | 21 42 2 1 | 52 42 | (-) 5546 | -0.004951 |
| 3 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | 0.011565 |
| 3 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | -0.013857 |
| 3 1 1 1 | 25 42 2 1 | 56 42 | (+) 5550 | -0.007624 |
| 3 1 1 1 | 25 42 2 1 | 56 42 | (-) 5550 | 0.009234 |
| 3 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | 0.007217 |
| 3 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | -0.009302 |
| 3 1 1 1 | 29 42 2 1 | 60 42 | (+) 5554 | 0.005608 |
| 3 1 1 1 | 29 42 2 1 | 60 42 | (-) 5554 | -0.005921 |
| 3 1 1 1 | 30 42 2 1 | 61 42 | (+) 5555 | 0.005070 |
| 3 1 1 1 | 30 42 2 1 | 61 42 | (-) 5555 | -0.006754 |
| 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.010997 |
| 3 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.013736 |
| 3 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | -0.011444 |
| 3 1 1 1 | 17 43 1 1 | 17 43 | (-) 5645 | -0.008794 |
| 3 1 1 1 | 26 43 1 1 | 26 43 | (-) 5654 | -0.007305 |
| 3 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | -0.005150 |
| 3 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.009890 |
| 3 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | 0.009971 |
| 3 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | 0.013039 |
| 3 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.013403 |
| 3 1 1 1 | 29 43 2 1 | 60 43 | (-) 5688 | -0.008974 |
| 3 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | 0.009521 |
| 3 1 1 1 | 18 44 2 1 | 49 44 | (-) 5811 | -0.005990 |
| 3 1 1 1 | 2 46 1 1 | 2 46 | (-) 6032 | 0.005506 |
| 3 1 1 1 | 2 46 2 1 | 33 46 | (-) 6063 | 0.005291 |
| 4 1 2 1 | 3 41 1 1 | 65 41 | (-) 5425 | 0.006253 |
| 4 1 2 1 | 3 43 1 1 | 65 43 | (-) 5693 | -0.006335 |
| 4 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | 0.006442 |
| 1 1 3 1 | 6 1 1 1 | 84 1 | (-) 84 | 0.005580 |
| 1 1 3 1 | 8 1 1 1 | 86 1 | (-) 86 | -0.004970 |
| 1 1 3 1 | 50 1 1 1 | 128 1 | (-) 128 | -0.005409 |
| 1 1 3 1 | 14 41 1 1 | 92 41 | (-) 5452 | -0.004932 |
| 1 1 3 1 | 18 41 1 1 | 96 41 | (-) 5456 | 0.005712 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | 0.016523 |
| 1 1 3 1 | 21 41 1 1 | 99 41 | (-) 5459 | 0.005501 |
| 1 1 3 1 | 22 41 1 1 | 100 41 | (-) 5460 | 0.005639 |
| 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | 0.020373 |
| 1 1 3 1 | 28 41 1 1 | 106 41 | (-) 5466 | 0.016980 |
| 1 1 3 1 | 30 41 1 1 | 108 41 | (-) 5468 | -0.007980 |
| 1 1 3 1 | 33 41 1 1 | 111 41 | (-) 5471 | 0.012341 |
| 1 1 3 1 | 35 41 1 1 | 113 41 | (-) 5473 | 0.005041 |
| 1 1 3 1 | 36 41 1 1 | 114 41 | (-) 5474 | -0.007318 |
| 1 1 3 1 | 37 41 1 1 | 115 41 | (-) 5475 | 0.005765 |
| 1 1 3 1 | 38 41 1 1 | 116 41 | (-) 5476 | 0.005219 |
| 1 1 3 1 | 42 41 1 1 | 120 41 | (-) 5480 | 0.010975 |
| 1 1 3 1 | 4 42 1 1 | 82 42 | (-) 5576 | -0.005532 |
| 1 1 3 1 | 10 42 1 1 | 88 42 | (-) 5582 | 0.006698 |
| 1 1 3 1 | 20 42 1 1 | 98 42 | (-) 5592 | 0.005789 |
| 1 1 3 1 | 7 43 1 1 | 85 43 | (-) 5713 | 0.009015 |
| 1 1 3 1 | 8 43 1 1 | 86 43 | (+) 5714 | -0.005497 |
| 1 1 3 1 | 8 43 1 1 | 86 43 | (-) 5714 | 0.009610 |
| 1 1 3 1 | 9 43 1 1 | 87 43 | (+) 5715 | -0.008082 |
| 1 1 3 1 | 9 43 1 1 | 87 43 | (-) 5715 | 0.013004 |
| 1 1 3 1 | 12 43 1 1 | 90 43 | (+) 5718 | 0.010778 |
| 1 1 3 1 | 12 43 1 1 | 90 43 | (-) 5718 | -0.013484 |
| 1 1 3 1 | 13 43 1 1 | 91 43 | (+) 5719 | 0.007125 |
| 1 1 3 1 | 13 43 1 1 | 91 43 | (-) 5719 | -0.009082 |
| 1 1 3 1 | 15 43 1 1 | 93 43 | (+) 5721 | -0.008056 |
| 1 1 3 1 | 15 43 1 1 | 93 43 | (-) 5721 | 0.009619 |
| 1 1 3 1 | 18 43 1 1 | 96 43 | (+) 5724 | 0.005381 |
| 1 1 3 1 | 18 43 1 1 | 96 43 | (-) 5724 | -0.006391 |
| 1 1 3 1 | 20 43 1 1 | 98 43 | (+) 5726 | -0.005156 |
| 1 1 3 1 | 20 43 1 1 | 98 43 | (-) 5726 | 0.006465 |
| 1 1 3 1 | 21 44 1 1 | 99 44 | (-) 5861 | -0.005971 |
| 1 1 3 1 | 52 44 1 1 | 130 44 | (-) 5892 | -0.006130 |
| 4 2 1 1 | 2 16 1 2 | 2 47 | (+) 27642 | 0.016862 |
| 4 2 1 1 | 3 16 1 2 | 3 47 | (+) 27643 | 0.009647 |
| 4 2 1 1 | 5 16 1 2 | 5 47 | (+) 27645 | -0.011471 |
| 4 2 1 1 | 8 16 1 2 | 8 47 | (+) 27648 | 0.007521 |
| 4 2 1 1 | 10 16 1 2 | 10 47 | (+) 27650 | -0.007107 |
| 4 2 1 1 | 12 16 1 2 | 12 47 | (+) 27652 | -0.005556 |
| 4 2 1 1 | 13 16 1 2 | 13 47 | (+) 27653 | -0.004974 |
| 3 2 2 1 | 5 17 1 2 | 37 48 | (+) 27771 | 0.008415 |
| 3 2 2 1 | 6 17 1 2 | 38 48 | (+) 27772 | 0.008414 |
| 3 2 2 1 | 7 17 1 2 | 39 48 | (+) 27773 | 0.011075 |
| 3 2 2 1 | 10 17 1 2 | 42 48 | (+) 27776 | -0.011055 |
| 3 2 2 1 | 11 17 1 2 | 43 48 | (+) 27777 | -0.007585 |
| 3 2 2 1 | 13 17 1 2 | 45 48 | (+) 27779 | 0.007911 |
| 3 2 2 1 | 16 17 1 2 | 48 48 | (+) 27782 | -0.005200 |
| 3 2 2 1 | 18 17 1 2 | 50 48 | (+) 27784 | 0.004972 |
| 2 2 3 1 | 27 15 1 2 | 90 46 | (+) 27636 | 0.006424 |
| 2 2 3 1 | 28 15 1 2 | 91 46 | (+) 27637 | -0.011900 |
| 2 2 3 1 | 29 15 1 2 | 92 46 | (+) 27638 | -0.012849 |
| 2 2 3 1 | 30 15 1 2 | 93 46 | (+) 27639 | -0.015045 |
| 2 2 3 1 | 19 18 1 2 | 82 49 | (+) 27910 | -0.004920 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.198481
Printed all double excitations greater than 0.004920
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7172 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5487 %
Double Excitation Contribution (+/-): 0.3663 % / 1.0850 %
||T1||/||T2|| : 8.2405
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 | | 0.214971 |
| 1 3 | 2 1 | 80 | | 0.793939 |
| 1 3 | 4 1 | 82 | | -0.410941 |
| 1 3 | 7 1 | 85 | | -0.243499 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 16 48 1 2 | 94 104 | (-) 13896 | 0.025416 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9515
Printed all single excitations greater than 0.198543
Printed all double excitations greater than 0.024094
*******************************************************************************
--------------------------
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
3 4.60213919D-01 4.19948276D-04 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.38443784
2 0.38588186
3 0.46021392
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 4.199483D-04
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3844180565 10.4605474324
2 0.3858344938 10.4990906525
3 0.4569778844 12.4350007884
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.752601392162219
@@ 4 2 -106.751184954843637
@@ 4 3 -106.680041564231502
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4605 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5130 %
Double Excitation Contribution : 4.4870 %
||T1||/||T2|| : 4.6137
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 | | 0.544937 |
| 2 3 | 2 1 | 65 | | -0.367619 |
| 3 2 | 1 1 | 33 | | 0.544921 |
| 3 2 | 2 1 | 34 | | -0.367611 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 13 1 1 1 | 91 1 | 91 | -0.010170 |
| 1 2 3 1 | 49 1 1 1 | 127 1 | 127 | -0.010095 |
| 3 1 1 2 | 1 9 1 1 | 1 71 | 9381 | -0.010095 |
| 3 1 1 2 | 1 45 1 1 | 1 107 | 14205 | 0.010170 |
| 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | -0.010629 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.009497 |
| 4 1 1 1 | 5 5 1 2 | 5 61 | 23601 | -0.012489 |
| 4 1 1 1 | 14 5 1 2 | 14 61 | 23610 | -0.012129 |
| 4 1 1 1 | 6 6 2 2 | 22 62 | 23712 | -0.008544 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.010781 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.018132 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.017603 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.022706 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | 0.009796 |
| 4 1 1 1 | 2 11 1 2 | 2 67 | 24162 | -0.009407 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | 0.012795 |
| 3 1 2 1 | 14 4 1 2 | 46 60 | 23548 | 0.009857 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.013964 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.024954 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.026305 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.031850 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.034796 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | -0.021374 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.010948 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | 0.024508 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | -0.015746 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | 0.014418 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | 0.012714 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.022674 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | 0.015573 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | -0.016382 |
| 3 1 2 1 | 7 7 1 2 | 39 63 | 23823 | 0.010495 |
| 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | -0.009626 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.009921 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.015906 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.014662 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.019187 |
| 3 1 2 1 | 1 11 1 2 | 33 67 | 24193 | -0.008591 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.019125 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | -0.022058 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | -0.018531 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.012087 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.020933 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.021791 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.025808 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.028042 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | -0.016527 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | 0.019023 |
| 2 1 3 1 | 21 5 1 2 | 84 61 | 23680 | -0.012237 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | 0.011365 |
| 2 1 3 1 | 25 5 1 2 | 88 61 | 23684 | 0.009681 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | 0.011857 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | 0.013991 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | 0.011762 |
| 2 1 3 1 | 22 6 1 2 | 85 62 | 23775 | 0.008652 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.018229 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | 0.012687 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | -0.012863 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.019126 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.013964 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.024955 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.026306 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.031851 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.034797 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | -0.021374 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.010948 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.024509 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | -0.015746 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.014418 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | 0.012714 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | 0.011857 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | 0.013991 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.011763 |
| 4 2 1 2 | 11 8 2 1 | 27 120 | 29169 | 0.008652 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.018132 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.017603 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.022706 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.022675 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | 0.015573 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.016382 |
| 4 2 1 2 | 12 9 1 1 | 12 121 | 29248 | 0.010495 |
| 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | -0.009626 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | -0.022059 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.018531 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.009498 |
| 3 2 2 2 | 9 6 1 1 | 41 118 | 28995 | -0.012490 |
| 3 2 2 2 | 18 6 1 1 | 50 118 | 29004 | -0.012129 |
| 3 2 2 2 | 26 7 1 1 | 58 119 | 29106 | -0.008544 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.009921 |
| 3 2 2 2 | 6 12 1 1 | 38 124 | 29556 | -0.008591 |
| 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | -0.010629 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | 0.012796 |
| 2 2 3 2 | 19 5 1 1 | 82 117 | 28942 | 0.009857 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.012087 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.020934 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.021792 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.025809 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.028043 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | -0.016528 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.019024 |
| 2 2 3 2 | 26 6 1 1 | 89 118 | 29043 | -0.012237 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | 0.011365 |
| 2 2 3 2 | 30 6 1 1 | 93 118 | 29047 | 0.009681 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.015906 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.014662 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.019187 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.018229 |
| 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | 0.012687 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.012863 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | 0.010781 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | 0.009797 |
| 2 2 3 2 | 6 12 1 1 | 69 124 | 29587 | -0.009407 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9469
Printed all single excitations greater than 0.195462
Printed all double excitations greater than 0.008473
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4991 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7194 %
Double Excitation Contribution : 4.2806 %
||T1||/||T2|| : 4.7288
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 | | 0.547721 |
| 2 3 | 2 1 | 65 | | -0.365571 |
| 3 2 | 1 1 | 33 | | -0.547788 |
| 3 2 | 2 1 | 34 | | 0.365616 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 13 1 1 1 | 91 1 | 91 | 0.010241 |
| 1 2 3 1 | 49 1 1 1 | 127 1 | 127 | 0.010241 |
| 3 1 1 2 | 1 9 1 1 | 1 71 | 9381 | -0.010240 |
| 3 1 1 2 | 1 45 1 1 | 1 107 | 14205 | 0.010240 |
| 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | 0.010652 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | -0.009550 |
| 4 1 1 1 | 5 5 1 2 | 5 61 | 23601 | 0.012555 |
| 4 1 1 1 | 14 5 1 2 | 14 61 | 23610 | 0.012191 |
| 4 1 1 1 | 6 6 2 2 | 22 62 | 23712 | 0.008470 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | 0.015346 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.016272 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.021533 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | -0.009222 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | -0.012846 |
| 3 1 2 1 | 14 4 1 2 | 46 60 | 23548 | -0.009903 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | 0.011981 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | -0.023681 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.025817 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | -0.031435 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | 0.034741 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | 0.021289 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | -0.010997 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.024514 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | 0.015753 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.014427 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.012742 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.022091 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | -0.015160 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.016076 |
| 3 1 2 1 | 7 7 1 2 | 39 63 | 23823 | -0.010303 |
| 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | 0.009455 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | -0.009578 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | 0.015346 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.014333 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.018746 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.019244 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | 0.022181 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.018630 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | 0.011981 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | -0.020814 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.021751 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | -0.025800 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | 0.028141 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | 0.016600 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | -0.008463 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.019132 |
| 2 1 3 1 | 21 5 1 2 | 84 61 | 23680 | 0.012319 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | -0.011458 |
| 2 1 3 1 | 25 5 1 2 | 88 61 | 23684 | -0.009752 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | -0.011825 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | -0.013931 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.011705 |
| 2 1 3 1 | 22 6 1 2 | 85 62 | 23775 | -0.008616 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.018064 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | -0.012583 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.012806 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.019242 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.011980 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.023679 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.025813 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.031430 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.034737 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | -0.021286 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.010996 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.024511 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | -0.015751 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.014425 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | 0.012740 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | 0.011823 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | 0.013930 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.011703 |
| 4 2 1 2 | 11 8 2 1 | 27 120 | 29169 | 0.008615 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.015344 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.016269 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.021530 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.022088 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | 0.015158 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.016074 |
| 4 2 1 2 | 12 9 1 1 | 12 121 | 29248 | 0.010302 |
| 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | -0.009453 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | -0.022179 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.018628 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.009548 |
| 3 2 2 2 | 9 6 1 1 | 41 118 | 28995 | -0.012553 |
| 3 2 2 2 | 18 6 1 1 | 50 118 | 29004 | -0.012190 |
| 3 2 2 2 | 26 7 1 1 | 58 119 | 29106 | -0.008469 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.009577 |
| 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | -0.010650 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | 0.012844 |
| 2 2 3 2 | 19 5 1 1 | 82 117 | 28942 | 0.009902 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.011980 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.020812 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.021748 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.025797 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.028138 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | -0.016598 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.008462 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.019130 |
| 2 2 3 2 | 26 6 1 1 | 89 118 | 29043 | -0.012317 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | 0.011456 |
| 2 2 3 2 | 30 6 1 1 | 93 118 | 29047 | 0.009751 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.015344 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.014331 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.018744 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.018062 |
| 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | 0.012581 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.012805 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | 0.009221 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9479
Printed all single excitations greater than 0.195673
Printed all double excitations greater than 0.008276
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.4350 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5970 %
Double Excitation Contribution : 4.4030 %
||T1||/||T2|| : 4.6596
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 | | 0.387846 |
| 2 3 | 2 1 | 65 | | 0.503895 |
| 2 3 | 4 1 | 67 | | 0.198213 |
| 3 2 | 1 1 | 33 | | 0.387495 |
| 3 2 | 2 1 | 34 | | 0.503433 |
| 3 2 | 4 1 | 36 | | 0.198035 |
| 4 1 | 1 2 | 17 | | 0.241925 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 13 2 1 1 | 91 2 | 225 | -0.009442 |
| 1 2 3 1 | 49 2 1 1 | 127 2 | 261 | -0.009329 |
| 3 1 1 2 | 2 9 1 1 | 2 71 | 9382 | -0.009338 |
| 3 1 1 2 | 2 45 1 1 | 2 107 | 14206 | 0.009451 |
| 4 1 1 1 | 11 31 2 1 | 27 31 | 20803 | -0.010360 |
| 4 1 1 1 | 15 32 1 1 | 15 32 | 20885 | 0.008762 |
| 4 1 1 1 | 16 32 1 1 | 16 32 | 20886 | 0.009499 |
| 4 1 1 1 | 1 32 2 1 | 17 32 | 20887 | 0.011348 |
| 4 1 1 1 | 4 32 2 1 | 20 32 | 20890 | -0.012926 |
| 4 1 1 1 | 7 32 2 1 | 23 32 | 20893 | 0.008900 |
| 4 1 1 1 | 5 5 1 2 | 5 61 | 23601 | -0.008760 |
| 4 1 1 1 | 14 5 1 2 | 14 61 | 23610 | -0.009169 |
| 4 1 1 1 | 16 6 1 2 | 16 62 | 23706 | -0.009776 |
| 4 1 1 1 | 6 6 2 2 | 22 62 | 23712 | 0.011800 |
| 4 1 1 1 | 16 6 2 2 | 32 62 | 23722 | 0.008944 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | -0.010444 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | 0.024477 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.023488 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.030535 |
| 4 1 1 1 | 2 11 1 2 | 2 67 | 24162 | 0.013514 |
| 4 1 1 1 | 5 11 1 2 | 5 67 | 24165 | -0.011197 |
| 4 1 1 1 | 6 11 1 2 | 6 67 | 24166 | -0.009500 |
| 4 1 1 1 | 8 11 1 2 | 8 67 | 24168 | 0.008686 |
| 4 1 1 1 | 15 11 2 2 | 31 67 | 24191 | 0.011139 |
| 3 1 2 1 | 1 31 1 1 | 33 31 | 20809 | -0.012809 |
| 3 1 2 1 | 4 31 1 1 | 36 31 | 20812 | -0.010687 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | 0.009186 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.009890 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.015919 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.018975 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.021326 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.025371 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | -0.014242 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.008711 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | 0.017579 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | -0.011323 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | 0.010367 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | 0.009560 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.031546 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | -0.020640 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | 0.009490 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.022657 |
| 3 1 2 1 | 7 7 1 2 | 39 63 | 23823 | -0.014519 |
| 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | 0.013295 |
| 3 1 2 1 | 11 7 1 2 | 43 63 | 23827 | 0.011489 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | 0.021148 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.019083 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.025323 |
| 3 1 2 1 | 1 11 1 2 | 33 67 | 24193 | 0.012162 |
| 3 1 2 1 | 4 11 1 2 | 36 67 | 24196 | -0.008748 |
| 3 1 2 1 | 5 11 1 2 | 37 67 | 24197 | -0.008443 |
| 2 1 3 1 | 15 31 1 1 | 78 31 | 20854 | 0.008762 |
| 2 1 3 1 | 16 31 1 1 | 79 31 | 20855 | 0.009499 |
| 2 1 3 1 | 17 31 1 1 | 80 31 | 20856 | 0.011348 |
| 2 1 3 1 | 20 31 1 1 | 83 31 | 20859 | -0.012926 |
| 2 1 3 1 | 23 31 1 1 | 86 31 | 20862 | 0.008900 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.014514 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | -0.016451 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | -0.013836 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.008479 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.012455 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.015689 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.016451 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.020415 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | -0.010456 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | 0.013512 |
| 2 1 3 1 | 21 5 1 2 | 84 61 | 23680 | -0.008730 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | -0.017109 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | -0.019938 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.016837 |
| 2 1 3 1 | 22 6 1 2 | 85 62 | 23775 | -0.011771 |
| 2 1 3 1 | 31 6 1 2 | 94 62 | 23784 | -0.010979 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.025165 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | -0.016470 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.017672 |
| 2 1 3 1 | 7 7 1 2 | 70 63 | 23854 | -0.011305 |
| 2 1 3 1 | 9 7 1 2 | 72 63 | 23856 | 0.010480 |
| 2 1 3 1 | 11 7 1 2 | 74 63 | 23858 | 0.008697 |
| 2 1 3 1 | 31 10 1 2 | 94 66 | 24160 | 0.011706 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.014526 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.009898 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.015935 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.018991 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.021345 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.025394 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | -0.014255 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.008719 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.017594 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | -0.011333 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.010376 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | 0.009568 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | -0.017125 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | -0.019957 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | -0.016853 |
| 4 2 1 2 | 11 8 2 1 | 27 120 | 29169 | -0.011782 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | 0.024496 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | 0.023509 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.030561 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.031574 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | -0.020658 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | 0.009499 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | 0.022677 |
| 4 2 1 2 | 12 9 1 1 | 12 121 | 29248 | -0.014532 |
| 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | 0.013307 |
| 4 2 1 2 | 16 9 1 1 | 16 121 | 29252 | 0.011499 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | -0.016466 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.013849 |
| 3 2 2 2 | 9 6 1 1 | 41 118 | 28995 | -0.008768 |
| 3 2 2 2 | 18 6 1 1 | 50 118 | 29004 | -0.009177 |
| 3 2 2 2 | 20 7 1 1 | 52 119 | 29100 | -0.009785 |
| 3 2 2 2 | 26 7 1 1 | 58 119 | 29106 | 0.011811 |
| 3 2 2 2 | 4 8 1 1 | 36 120 | 29178 | -0.010989 |
| 3 2 2 2 | 4 12 1 1 | 36 124 | 29554 | 0.011148 |
| 3 2 2 2 | 6 12 1 1 | 38 124 | 29556 | 0.012172 |
| 3 2 2 2 | 9 12 1 1 | 41 124 | 29559 | -0.008756 |
| 3 2 2 2 | 10 12 1 1 | 42 124 | 29560 | -0.008450 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | 0.009195 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.008486 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.012466 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.015703 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.016466 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.020434 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | -0.010465 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.013524 |
| 2 2 3 2 | 26 6 1 1 | 89 118 | 29043 | -0.008738 |
| 2 2 3 2 | 5 7 1 1 | 68 119 | 29116 | 0.008952 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | 0.021167 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | 0.019100 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.025346 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.025187 |
| 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | -0.016485 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | 0.017688 |
| 2 2 3 2 | 12 8 1 1 | 75 120 | 29217 | -0.011315 |
| 2 2 3 2 | 14 8 1 1 | 77 120 | 29219 | 0.010489 |
| 2 2 3 2 | 16 8 1 1 | 79 120 | 29221 | 0.008705 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.010456 |
| 2 2 3 2 | 4 12 1 1 | 67 124 | 29585 | 0.011712 |
| 2 2 3 2 | 6 12 1 1 | 69 124 | 29587 | 0.013524 |
| 2 2 3 2 | 9 12 1 1 | 72 124 | 29590 | -0.011206 |
| 2 2 3 2 | 10 12 1 1 | 73 124 | 29591 | -0.009508 |
| 2 2 3 2 | 12 12 1 1 | 75 124 | 29593 | 0.008694 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.195547
Printed all double excitations greater than 0.008393
*******************************************************************************
--------------------------
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 0.3806586461 10.3582486707
2 0.3853254065 10.4852376825
3 0.4551991513 12.3865989988
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.756360802595879
@@ 4 2 -106.751694042137743
@@ 4 3 -106.681820297323014
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3582 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6312 %
Double Excitation Contribution (+/-): 0.3182 % / 1.0506 %
||T1||/||T2|| : 8.4886
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 | | 0.535246 |
| 2 3 | 2 1 | 65 | | -0.384130 |
| 3 2 | 1 1 | 33 | | 0.535221 |
| 3 2 | 2 1 | 34 | | -0.384123 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 13 1 1 1 | 91 1 | (-) 91 | 0.004929 |
| 1 2 3 1 | 49 1 1 1 | 127 1 | (-) 127 | 0.004996 |
| 3 1 1 2 | 1 9 1 1 | 1 71 | (-) 9381 | -0.004996 |
| 3 1 1 2 | 1 45 1 1 | 1 107 | (-) 14205 | 0.004929 |
| 4 1 1 1 | 14 4 2 2 | 30 60 | (-) 23532 | 0.005209 |
| 4 1 1 1 | 5 5 1 2 | 5 61 | (+) 23601 | -0.005348 |
| 4 1 1 1 | 5 5 1 2 | 5 61 | (-) 23601 | 0.006149 |
| 4 1 1 1 | 14 5 1 2 | 14 61 | (+) 23610 | -0.005016 |
| 4 1 1 1 | 14 5 1 2 | 14 61 | (-) 23610 | 0.005957 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.007870 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.008477 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.011164 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | -0.005157 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | -0.006281 |
| 3 1 2 1 | 14 4 1 2 | 46 60 | (-) 23548 | -0.004841 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.005790 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.011471 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.012548 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.015320 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.016972 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | 0.010433 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.005379 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | -0.012012 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | 0.007729 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | -0.007090 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | -0.006245 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.011642 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | -0.007970 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | 0.008508 |
| 3 1 2 1 | 7 7 1 2 | 39 63 | (-) 23823 | -0.005483 |
| 3 1 2 1 | 9 7 1 2 | 41 63 | (-) 23825 | 0.005062 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.006374 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.006767 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | -0.005676 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.009197 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.008123 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.009418 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | -0.009312 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.010853 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | -0.007731 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | 0.009110 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.005214 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.009335 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.007730 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.010254 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.009415 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.012286 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.011310 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.013623 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | (+) 23675 | -0.006429 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | (-) 23675 | 0.008028 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | 0.007645 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | -0.009298 |
| 2 1 3 1 | 21 5 1 2 | 84 61 | (+) 23680 | -0.004948 |
| 2 1 3 1 | 21 5 1 2 | 84 61 | (-) 23680 | 0.005992 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | (-) 23682 | -0.005576 |
| 2 1 3 1 | 25 5 1 2 | 88 61 | (-) 23684 | -0.004746 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | 0.005353 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | -0.006261 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | 0.006267 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | -0.007368 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | 0.005191 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | -0.006184 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.007349 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.009244 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | (+) 23849 | 0.004940 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | (-) 23849 | -0.006418 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | -0.005406 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | 0.006628 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | -0.008123 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | 0.009419 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.005791 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.011472 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.012549 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.015320 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.016973 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | 0.010433 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.005379 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.012012 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | 0.007729 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | -0.007090 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | -0.006245 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | 0.005353 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | -0.006262 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | 0.006267 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | -0.007368 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | 0.005191 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.006184 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.007870 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.008477 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.011165 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.011642 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | -0.007970 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.008508 |
| 4 2 1 2 | 12 9 1 1 | 12 121 | (-) 29248 | -0.005483 |
| 4 2 1 2 | 14 9 1 1 | 14 121 | (-) 29250 | 0.005062 |
| 4 2 1 2 | 3 29 1 1 | 3 141 | (+) 31119 | 0.004948 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | -0.009312 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | 0.010854 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.007731 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.009110 |
| 3 2 2 2 | 9 6 1 1 | 41 118 | (+) 28995 | -0.005348 |
| 3 2 2 2 | 9 6 1 1 | 41 118 | (-) 28995 | 0.006149 |
| 3 2 2 2 | 18 6 1 1 | 50 118 | (+) 29004 | -0.005016 |
| 3 2 2 2 | 18 6 1 1 | 50 118 | (-) 29004 | 0.005957 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.005215 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.007731 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.009416 |
| 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | 0.005676 |
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.007646 |
| 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | 0.005406 |
| 2 2 3 2 | 3 5 1 1 | 66 117 | (-) 28926 | 0.005209 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | -0.006281 |
| 2 2 3 2 | 19 5 1 1 | 82 117 | (-) 28942 | -0.004841 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.009336 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.010255 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.012286 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.013623 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | (-) 29038 | 0.008028 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.009298 |
| 2 2 3 2 | 26 6 1 1 | 89 118 | (-) 29043 | 0.005993 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | (-) 29045 | -0.005576 |
| 2 2 3 2 | 30 6 1 1 | 93 118 | (-) 29047 | -0.004746 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.006375 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.006767 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.009197 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.009244 |
| 2 2 3 2 | 7 8 1 1 | 70 120 | (-) 29212 | -0.006418 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.006628 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | -0.005158 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.011310 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.007349 |
| 2 2 3 2 | 10 19 1 1 | 73 131 | (+) 30249 | 0.006429 |
| 2 2 3 2 | 11 19 1 1 | 74 131 | (+) 30250 | -0.004940 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9366
Printed all single excitations greater than 0.198626
Printed all double excitations greater than 0.004680
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4852 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5573 %
Double Excitation Contribution (+/-): 0.3325 % / 1.1102 %
||T1||/||T2|| : 8.2653
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 | | 0.553779 |
| 2 3 | 2 1 | 65 | | -0.372370 |
| 3 2 | 1 1 | 33 | | -0.553775 |
| 3 2 | 2 1 | 34 | | 0.372350 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 13 1 1 1 | 91 1 | (-) 91 | -0.005125 |
| 1 2 3 1 | 49 1 1 1 | 127 1 | (-) 127 | -0.005125 |
| 3 1 1 2 | 1 9 1 1 | 1 71 | (-) 9381 | -0.005124 |
| 3 1 1 2 | 1 45 1 1 | 1 107 | (-) 14205 | 0.005124 |
| 4 1 1 1 | 14 4 2 2 | 30 60 | (-) 23532 | -0.005401 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.004825 |
| 4 1 1 1 | 5 5 1 2 | 5 61 | (+) 23601 | 0.005517 |
| 4 1 1 1 | 5 5 1 2 | 5 61 | (-) 23601 | -0.006347 |
| 4 1 1 1 | 14 5 1 2 | 14 61 | (+) 23610 | 0.005189 |
| 4 1 1 1 | 14 5 1 2 | 14 61 | (-) 23610 | -0.006161 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | 0.005333 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | -0.008984 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.008826 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.011360 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | 0.004924 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | 0.006499 |
| 3 1 2 1 | 14 4 1 2 | 46 60 | (-) 23548 | 0.005004 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | -0.007026 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | 0.012592 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.013312 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | 0.016137 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.017675 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | -0.010867 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | 0.005580 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.012473 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | -0.008020 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | 0.007353 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | 0.006478 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.011481 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | 0.007882 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.008325 |
| 3 1 2 1 | 7 7 1 2 | 39 63 | (-) 23823 | 0.005355 |
| 3 1 2 1 | 9 7 1 2 | 41 63 | (-) 23825 | -0.004937 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | -0.006404 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.006655 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | 0.005842 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.009090 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | 0.008387 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | -0.009730 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | 0.009614 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | -0.011214 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.007990 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.009417 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | -0.004876 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | -0.005658 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | 0.009775 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.008256 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.010691 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | -0.010023 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | 0.012758 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.011979 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.014101 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | (+) 23675 | 0.006782 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | (-) 23675 | -0.008272 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.008047 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.009587 |
| 2 1 3 1 | 21 5 1 2 | 84 61 | (+) 23680 | 0.005211 |
| 2 1 3 1 | 21 5 1 2 | 84 61 | (-) 23680 | -0.006170 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | (+) 23682 | -0.004917 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | (-) 23682 | 0.005730 |
| 2 1 3 1 | 25 5 1 2 | 88 61 | (-) 23684 | 0.004892 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | -0.005126 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | 0.006020 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | -0.006018 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | 0.007100 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | -0.005001 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.005964 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.007447 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.008950 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | (+) 23849 | -0.005057 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | (-) 23849 | 0.006224 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | 0.005453 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.006382 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | -0.008387 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | 0.009730 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.007026 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.012592 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.013312 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.016137 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.017675 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | 0.010867 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.005579 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.012473 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | 0.008020 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | -0.007353 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | -0.006478 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | 0.005126 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | -0.006021 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | 0.006018 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | -0.007101 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | 0.005001 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.005964 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.008984 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.008827 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.011361 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.011482 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | -0.007882 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.008326 |
| 4 2 1 2 | 12 9 1 1 | 12 121 | (-) 29248 | -0.005356 |
| 4 2 1 2 | 14 9 1 1 | 14 121 | (-) 29250 | 0.004938 |
| 4 2 1 2 | 3 29 1 1 | 3 141 | (+) 31119 | 0.005211 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | -0.009614 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | 0.011214 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.007990 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.009417 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.004825 |
| 3 2 2 2 | 9 6 1 1 | 41 118 | (+) 28995 | -0.005517 |
| 3 2 2 2 | 9 6 1 1 | 41 118 | (-) 28995 | 0.006347 |
| 3 2 2 2 | 18 6 1 1 | 50 118 | (+) 29004 | -0.005188 |
| 3 2 2 2 | 18 6 1 1 | 50 118 | (-) 29004 | 0.006161 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.005658 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.008256 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.010023 |
| 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | 0.005843 |
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.008047 |
| 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | 0.005453 |
| 2 2 3 2 | 3 5 1 1 | 66 117 | (-) 28926 | 0.005401 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | -0.006499 |
| 2 2 3 2 | 19 5 1 1 | 82 117 | (-) 28942 | -0.005004 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.004876 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.009775 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.010691 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.012758 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.014101 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | (-) 29038 | 0.008272 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.009587 |
| 2 2 3 2 | 26 6 1 1 | 89 118 | (-) 29043 | 0.006170 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | (-) 29045 | -0.005730 |
| 2 2 3 2 | 30 6 1 1 | 93 118 | (-) 29047 | -0.004892 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.006404 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.006655 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.009091 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.008950 |
| 2 2 3 2 | 7 8 1 1 | 70 120 | (-) 29212 | -0.006225 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.006382 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | -0.005333 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | -0.004925 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.011979 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.007447 |
| 2 2 3 2 | 10 19 1 1 | 73 131 | (+) 30249 | 0.006782 |
| 2 2 3 2 | 11 19 1 1 | 74 131 | (+) 30250 | -0.005057 |
| 2 3 3 3 | 6 1 1 1 | 69 144 | (+) 31467 | -0.004916 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9490
Printed all single excitations greater than 0.198552
Printed all double excitations greater than 0.004804
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.3866 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5421 %
Double Excitation Contribution (+/-): 0.3660 % / 1.0919 %
||T1||/||T2|| : 8.2214
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 | | 0.424491 |
| 2 3 | 2 1 | 65 | | 0.497591 |
| 2 3 | 4 1 | 67 | | 0.210152 |
| 3 2 | 1 1 | 33 | | 0.424167 |
| 3 2 | 2 1 | 34 | | 0.497127 |
| 3 2 | 4 1 | 36 | | 0.209986 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 14 5 1 2 | 14 61 | (-) 23610 | 0.004999 |
| 4 1 1 1 | 6 6 2 2 | 22 62 | (-) 23712 | -0.005818 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | 0.006629 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | -0.010106 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.011658 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.014141 |
| 4 1 1 1 | 2 11 1 2 | 2 67 | (-) 24162 | -0.005781 |
| 4 1 1 1 | 5 11 1 2 | 5 67 | (-) 24165 | 0.005827 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | -0.005030 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.009781 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.010333 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.012188 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.013914 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | 0.007947 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | -0.009650 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | 0.006202 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | -0.005667 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | -0.005217 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.015478 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | 0.009948 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.011112 |
| 3 1 2 1 | 7 7 1 2 | 39 63 | (-) 23823 | 0.007157 |
| 3 1 2 1 | 9 7 1 2 | 41 63 | (-) 23825 | -0.006582 |
| 3 1 2 1 | 11 7 1 2 | 43 63 | (-) 23827 | -0.005667 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | 0.005857 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | -0.008021 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.008214 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.009499 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | 0.006756 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.011394 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.006815 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.007884 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | -0.007702 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.008968 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | -0.006474 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | 0.007543 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.010813 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.008123 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.007435 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.008524 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.009637 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.009638 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.009760 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.011218 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | (+) 23675 | -0.004996 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | (-) 23675 | 0.005918 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | 0.006181 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | -0.007443 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | -0.007407 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | 0.008500 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | -0.008468 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | 0.009855 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | -0.006970 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.008326 |
| 2 1 3 1 | 22 6 1 2 | 85 62 | (+) 23775 | -0.005053 |
| 2 1 3 1 | 22 6 1 2 | 85 62 | (-) 23775 | 0.005815 |
| 2 1 3 1 | 31 6 1 2 | 94 62 | (-) 23784 | 0.005424 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.010179 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.012295 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | (+) 23849 | -0.005949 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | (-) 23849 | 0.007842 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | 0.007023 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.008626 |
| 2 1 3 1 | 7 7 1 2 | 70 63 | (-) 23854 | 0.005552 |
| 2 1 3 1 | 9 7 1 2 | 72 63 | (-) 23856 | -0.005173 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | -0.006820 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | 0.007890 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.009788 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.010340 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.012197 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.013925 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | 0.007953 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.009657 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | 0.006207 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | -0.005671 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | -0.005221 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | -0.007414 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | 0.008509 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | -0.008476 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | 0.009864 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | -0.006977 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.008334 |
| 4 2 1 2 | 11 8 2 1 | 27 120 | (+) 29169 | -0.005057 |
| 4 2 1 2 | 11 8 2 1 | 27 120 | (-) 29169 | 0.005821 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | -0.010118 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | -0.011669 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.014155 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.015493 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | 0.009958 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | -0.011123 |
| 4 2 1 2 | 12 9 1 1 | 12 121 | (-) 29248 | 0.007164 |
| 4 2 1 2 | 14 9 1 1 | 14 121 | (-) 29250 | -0.006588 |
| 4 2 1 2 | 16 9 1 1 | 16 121 | (-) 29252 | -0.005672 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | -0.007708 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | 0.008975 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.006479 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.007549 |
| 3 2 2 2 | 18 6 1 1 | 50 118 | (-) 29004 | 0.005003 |
| 3 2 2 2 | 26 7 1 1 | 58 119 | (-) 29106 | -0.005824 |
| 3 2 2 2 | 4 8 1 1 | 36 120 | (-) 29178 | 0.005429 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.010822 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | 0.005863 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.007440 |
| 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | -0.008224 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.009644 |
| 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | -0.006763 |
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.006185 |
| 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | -0.007030 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | -0.005034 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.008130 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.008531 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.009645 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.011226 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | (-) 29038 | 0.005923 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.007449 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | -0.008029 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | -0.009508 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.011405 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.012307 |
| 2 2 3 2 | 7 8 1 1 | 70 120 | (-) 29212 | 0.007850 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | -0.008635 |
| 2 2 3 2 | 12 8 1 1 | 75 120 | (-) 29217 | 0.005557 |
| 2 2 3 2 | 14 8 1 1 | 77 120 | (-) 29219 | -0.005178 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.006634 |
| 2 2 3 2 | 6 12 1 1 | 69 124 | (-) 29587 | -0.005786 |
| 2 2 3 2 | 9 12 1 1 | 72 124 | (-) 29590 | 0.005832 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.009768 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.010189 |
| 2 2 3 2 | 10 19 1 1 | 73 131 | (+) 30249 | 0.005000 |
| 2 2 3 2 | 11 19 1 1 | 74 131 | (+) 30250 | 0.005955 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.198537
Printed all double excitations greater than 0.004830
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 : -107.1370194486512162
Iter. 1: Coupled cluster CC3 energy : -107.1464391307236212
Iter. 2: Coupled cluster CC3 energy : -107.1459878710166862
Iter. 3: Coupled cluster CC3 energy : -107.1460771641257708
Iter. 4: Coupled cluster CC3 energy : -107.1461262611899343
Iter. 5: Coupled cluster CC3 energy : -107.1461281948855628
Iter. 6: Coupled cluster CC3 energy : -107.1461241598308760
Iter. 7: Coupled cluster CC3 energy : -107.1461246643431053
Iter. 8: Coupled cluster CC3 energy : -107.1461250433514749
Iter. 9: Coupled cluster CC3 energy : -107.1461248818650205
Iter. 10: Coupled cluster CC3 energy : -107.1461249293602691
Iter. 11: Coupled cluster CC3 energy : -107.1461249292293303
CC3 energy converged to within 0.10D-07 is -107.146124929229
Final 2-norm of the CC vector function: 7.79972953D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.8440028645
Total RSTAR energy: -107.1370194487
Total CC3 energy: -107.1461249292
+--------------------------------------------+
! 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= 0.398384
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2779807905 7.5642420929
2 0.3603931100 9.8067953838
3 0.3841996812 10.4546051377
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.868144138742039
@@ 1 2 -106.785731819195476
@@ 1 3 -106.761925248057963
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5642 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8815 %
Double Excitation Contribution : 8.1185 %
||T1||/||T2|| : 3.3642
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 | | 0.733385 |
| 1 1 | 3 2 | 59 | | -0.507095 |
| 1 1 | 6 2 | 62 | | -0.212678 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 4 1 1 2 | 116 57 | 6727 | 0.058427 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | 10788 | 0.058427 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9204
Printed all single excitations greater than 0.191710
Printed all double excitations greater than 0.056986
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8068 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1480 %
Double Excitation Contribution : 7.8520 %
||T1||/||T2|| : 3.4257
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 58 | | 0.795968 |
| 1 1 | 4 2 | 60 | | -0.382575 |
| 1 1 | 7 2 | 63 | | -0.220424 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 7 2 2 2 | 63 58 | 2011 | -0.063816 |
| 1 1 1 1 | 13 2 2 2 | 69 58 | 2404 | -0.061100 |
| 2 1 2 1 | 4 2 1 2 | 116 58 | 6728 | 0.056642 |
| 2 1 2 1 | 7 2 1 2 | 119 58 | 7079 | -0.060150 |
| 3 1 3 1 | 4 2 1 2 | 147 58 | 10789 | 0.056642 |
| 3 1 3 1 | 7 2 1 2 | 150 58 | 11233 | -0.060150 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9219
Printed all single excitations greater than 0.191988
Printed all double excitations greater than 0.056043
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.4546 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0753 %
Double Excitation Contribution : 6.9247 %
||T1||/||T2|| : 3.6662
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 | | 0.537253 |
| 2 2 | 2 1 | 114 | | -0.363431 |
| 3 3 | 1 1 | 144 | | -0.537334 |
| 3 3 | 2 1 | 145 | | 0.363481 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 8 1 1 | 113 8 | 6336 | -0.012648 |
| 2 1 2 1 | 1 14 1 1 | 113 14 | 6342 | 0.014329 |
| 2 1 2 1 | 1 2 1 2 | 113 58 | 6386 | 0.010924 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | 6391 | -0.032067 |
| 2 1 2 1 | 2 7 1 2 | 114 63 | 6504 | 0.019329 |
| 2 1 2 1 | 1 13 1 2 | 113 69 | 6397 | -0.030847 |
| 2 1 2 1 | 2 13 1 2 | 114 69 | 6510 | 0.019123 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | 6400 | -0.022986 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | 6513 | 0.014377 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | 6402 | 0.011523 |
| 2 1 2 1 | 1 21 1 2 | 113 77 | 6405 | -0.014450 |
| 2 1 2 1 | 1 30 1 2 | 113 86 | 6414 | -0.011997 |
| 3 1 3 1 | 1 8 1 1 | 144 8 | 10304 | 0.012648 |
| 3 1 3 1 | 1 14 1 1 | 144 14 | 10310 | -0.014331 |
| 3 1 3 1 | 1 2 1 2 | 144 58 | 10354 | -0.010926 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | 10359 | 0.032072 |
| 3 1 3 1 | 2 7 1 2 | 145 63 | 10503 | -0.019331 |
| 3 1 3 1 | 1 13 1 2 | 144 69 | 10365 | 0.030850 |
| 3 1 3 1 | 2 13 1 2 | 145 69 | 10509 | -0.019124 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | 10368 | 0.022990 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | 10512 | -0.014378 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | 10370 | -0.011525 |
| 3 1 3 1 | 1 21 1 2 | 144 77 | 10373 | 0.014452 |
| 3 1 3 1 | 1 30 1 2 | 144 86 | 10382 | 0.011999 |
| 2 2 2 2 | 1 1 1 1 | 113 113 | 6441 | -0.020018 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | 0.049030 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | 0.041915 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | 6783 | 0.047471 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | 7134 | -0.044356 |
| 2 2 2 2 | 8 1 1 1 | 120 113 | 7253 | -0.026954 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | 7373 | 0.012582 |
| 2 2 2 2 | 10 1 1 1 | 122 113 | 7494 | 0.027506 |
| 2 2 2 2 | 13 1 1 1 | 125 113 | 7863 | -0.016955 |
| 2 2 2 2 | 15 1 1 1 | 127 113 | 8114 | 0.015008 |
| 2 2 2 2 | 17 1 1 1 | 129 113 | 8369 | 0.012344 |
| 2 2 2 2 | 2 2 1 1 | 114 114 | 6555 | -0.023959 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | 6669 | -0.031944 |
| 2 2 2 2 | 4 2 1 1 | 116 114 | 6784 | -0.037791 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | 7135 | 0.028998 |
| 2 2 2 2 | 8 2 1 1 | 120 114 | 7254 | 0.020485 |
| 2 2 2 2 | 10 2 1 1 | 122 114 | 7495 | -0.018419 |
| 2 2 2 2 | 13 2 1 1 | 125 114 | 7864 | 0.011277 |
| 2 2 2 2 | 4 3 1 1 | 116 115 | 6785 | -0.016882 |
| 2 2 2 2 | 7 3 1 1 | 119 115 | 7136 | 0.013208 |
| 2 2 2 2 | 4 4 1 1 | 116 116 | 6786 | -0.010739 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | 10553 | 0.020600 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | 10698 | 0.028662 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | 10844 | 0.033691 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | 11288 | -0.036144 |
| 3 2 3 2 | 8 1 1 1 | 151 113 | 11438 | -0.020728 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | 11741 | 0.021729 |
| 3 2 3 2 | 13 1 1 1 | 156 113 | 12203 | -0.013388 |
| 3 2 3 2 | 15 1 1 1 | 158 113 | 12516 | 0.012012 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | 10410 | -0.020608 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | 10699 | -0.013278 |
| 3 2 3 2 | 4 2 1 1 | 147 114 | 10845 | -0.018543 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | 11289 | 0.022091 |
| 3 2 3 2 | 8 2 1 1 | 151 114 | 11439 | 0.014483 |
| 3 2 3 2 | 10 2 1 1 | 153 114 | 11742 | -0.014418 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | 10411 | -0.028668 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | 10555 | 0.013282 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | 10412 | -0.033698 |
| 3 2 3 2 | 2 4 1 1 | 145 116 | 10556 | 0.018549 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | 10415 | 0.036150 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | 10559 | -0.022095 |
| 3 2 3 2 | 1 8 1 1 | 144 120 | 10416 | 0.020732 |
| 3 2 3 2 | 2 8 1 1 | 145 120 | 10560 | -0.014486 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | 10418 | -0.021733 |
| 3 2 3 2 | 2 10 1 1 | 145 122 | 10562 | 0.014420 |
| 3 2 3 2 | 1 13 1 1 | 144 125 | 10421 | 0.013390 |
| 3 2 3 2 | 1 15 1 1 | 144 127 | 10423 | -0.012015 |
| 3 3 3 3 | 1 1 1 1 | 144 144 | 10440 | 0.020023 |
| 3 3 3 3 | 2 1 1 1 | 145 144 | 10584 | -0.049035 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | -0.041921 |
| 3 3 3 3 | 4 1 1 1 | 147 144 | 10875 | -0.047477 |
| 3 3 3 3 | 7 1 1 1 | 150 144 | 11319 | 0.044361 |
| 3 3 3 3 | 8 1 1 1 | 151 144 | 11469 | 0.026956 |
| 3 3 3 3 | 9 1 1 1 | 152 144 | 11620 | -0.012584 |
| 3 3 3 3 | 10 1 1 1 | 153 144 | 11772 | -0.027510 |
| 3 3 3 3 | 13 1 1 1 | 156 144 | 12234 | 0.016958 |
| 3 3 3 3 | 15 1 1 1 | 158 144 | 12547 | -0.015010 |
| 3 3 3 3 | 17 1 1 1 | 160 144 | 12864 | -0.012345 |
| 3 3 3 3 | 2 2 1 1 | 145 145 | 10585 | 0.023961 |
| 3 3 3 3 | 3 2 1 1 | 146 145 | 10730 | 0.031945 |
| 3 3 3 3 | 4 2 1 1 | 147 145 | 10876 | 0.037793 |
| 3 3 3 3 | 7 2 1 1 | 150 145 | 11320 | -0.029000 |
| 3 3 3 3 | 8 2 1 1 | 151 145 | 11470 | -0.020486 |
| 3 3 3 3 | 10 2 1 1 | 153 145 | 11773 | 0.018420 |
| 3 3 3 3 | 13 2 1 1 | 156 145 | 12235 | -0.011278 |
| 3 3 3 3 | 4 3 1 1 | 147 146 | 10877 | 0.016881 |
| 3 3 3 3 | 7 3 1 1 | 150 146 | 11321 | -0.013207 |
| 3 3 3 3 | 4 4 1 1 | 147 147 | 10878 | 0.010740 |
| 1 2 2 1 | 29 1 1 1 | 91 1 | 19321 | -0.010649 |
| 4 2 3 1 | 9 1 1 1 | 127 1 | 23227 | -0.010737 |
| 4 3 2 1 | 9 1 1 1 | 71 1 | 26756 | 0.010739 |
| 1 3 3 1 | 29 1 1 1 | 107 1 | 29942 | -0.010651 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9468
Printed all single excitations greater than 0.192951
Printed all double excitations greater than 0.010526
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= 0.384200
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.277995 7.564628
2 0.360403 9.807058
3 0.384196 10.454497
Converged root to diff. 0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -106.761929230585466
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5646 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9217 %
Double Excitation Contribution : 8.0783 %
||T1||/||T2|| : 3.3733
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 | | 0.733548 |
| 1 1 | 3 2 | 59 | | -0.507180 |
| 1 1 | 6 2 | 62 | | -0.212687 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 4 1 1 2 | 116 57 | 6727 | 0.058216 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | 10788 | 0.058216 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9205
Printed all single excitations greater than 0.191752
Printed all double excitations greater than 0.056845
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8071 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1844 %
Double Excitation Contribution : 7.8156 %
||T1||/||T2|| : 3.4344
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 58 | | 0.796129 |
| 1 1 | 4 2 | 60 | | -0.382618 |
| 1 1 | 7 2 | 63 | | -0.220433 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 7 2 2 2 | 63 58 | 2011 | -0.063574 |
| 1 1 1 1 | 13 2 2 2 | 69 58 | 2404 | -0.060973 |
| 2 1 2 1 | 4 2 1 2 | 116 58 | 6728 | 0.056443 |
| 2 1 2 1 | 7 2 1 2 | 119 58 | 7079 | -0.060023 |
| 3 1 3 1 | 4 2 1 2 | 147 58 | 10789 | 0.056443 |
| 3 1 3 1 | 7 2 1 2 | 150 58 | 11233 | -0.060023 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9220
Printed all single excitations greater than 0.192025
Printed all double excitations greater than 0.055913
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.4545 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0988 %
Double Excitation Contribution : 6.9012 %
||T1||/||T2|| : 3.6729
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 | | 0.537348 |
| 2 2 | 2 1 | 114 | | -0.363478 |
| 3 3 | 1 1 | 144 | | -0.537428 |
| 3 3 | 2 1 | 145 | | 0.363525 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 8 1 1 | 113 8 | 6336 | -0.012635 |
| 2 1 2 1 | 1 14 1 1 | 113 14 | 6342 | 0.014323 |
| 2 1 2 1 | 1 2 1 2 | 113 58 | 6386 | 0.010865 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | 6391 | -0.031938 |
| 2 1 2 1 | 2 7 1 2 | 114 63 | 6504 | 0.019260 |
| 2 1 2 1 | 1 13 1 2 | 113 69 | 6397 | -0.030778 |
| 2 1 2 1 | 2 13 1 2 | 114 69 | 6510 | 0.019085 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | 6400 | -0.022960 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | 6513 | 0.014361 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | 6402 | 0.011512 |
| 2 1 2 1 | 1 21 1 2 | 113 77 | 6405 | -0.014442 |
| 2 1 2 1 | 1 30 1 2 | 113 86 | 6414 | -0.012004 |
| 3 1 3 1 | 1 8 1 1 | 144 8 | 10304 | 0.012637 |
| 3 1 3 1 | 1 14 1 1 | 144 14 | 10310 | -0.014325 |
| 3 1 3 1 | 1 2 1 2 | 144 58 | 10354 | -0.010867 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | 10359 | 0.031943 |
| 3 1 3 1 | 2 7 1 2 | 145 63 | 10503 | -0.019262 |
| 3 1 3 1 | 1 13 1 2 | 144 69 | 10365 | 0.030783 |
| 3 1 3 1 | 2 13 1 2 | 145 69 | 10509 | -0.019088 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | 10368 | 0.022963 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | 10512 | -0.014363 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | 10370 | -0.011514 |
| 3 1 3 1 | 1 21 1 2 | 144 77 | 10373 | 0.014444 |
| 3 1 3 1 | 1 30 1 2 | 144 86 | 10382 | 0.012006 |
| 2 2 2 2 | 1 1 1 1 | 113 113 | 6441 | -0.019948 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | 0.048881 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | 0.041804 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | 6783 | 0.047369 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | 7134 | -0.044296 |
| 2 2 2 2 | 8 1 1 1 | 120 113 | 7253 | -0.026922 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | 7373 | 0.012573 |
| 2 2 2 2 | 10 1 1 1 | 122 113 | 7494 | 0.027496 |
| 2 2 2 2 | 13 1 1 1 | 125 113 | 7863 | -0.016954 |
| 2 2 2 2 | 15 1 1 1 | 127 113 | 8114 | 0.015010 |
| 2 2 2 2 | 17 1 1 1 | 129 113 | 8369 | 0.012351 |
| 2 2 2 2 | 2 2 1 1 | 114 114 | 6555 | -0.023900 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | 6669 | -0.031871 |
| 2 2 2 2 | 4 2 1 1 | 116 114 | 6784 | -0.037726 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | 7135 | 0.028967 |
| 2 2 2 2 | 8 2 1 1 | 120 114 | 7254 | 0.020464 |
| 2 2 2 2 | 10 2 1 1 | 122 114 | 7495 | -0.018413 |
| 2 2 2 2 | 13 2 1 1 | 125 114 | 7864 | 0.011276 |
| 2 2 2 2 | 4 3 1 1 | 116 115 | 6785 | -0.016854 |
| 2 2 2 2 | 7 3 1 1 | 119 115 | 7136 | 0.013195 |
| 2 2 2 2 | 4 4 1 1 | 116 116 | 6786 | -0.010729 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | 10553 | 0.020519 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | 10698 | 0.028565 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | 10844 | 0.033595 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | 11288 | -0.036077 |
| 3 2 3 2 | 8 1 1 1 | 151 113 | 11438 | -0.020696 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | 11741 | 0.021717 |
| 3 2 3 2 | 13 1 1 1 | 156 113 | 12203 | -0.013385 |
| 3 2 3 2 | 15 1 1 1 | 158 113 | 12516 | 0.012013 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | 10410 | -0.020526 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | 10699 | -0.013240 |
| 3 2 3 2 | 4 2 1 1 | 147 114 | 10845 | -0.018499 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | 11289 | 0.022054 |
| 3 2 3 2 | 8 2 1 1 | 151 114 | 11439 | 0.014462 |
| 3 2 3 2 | 10 2 1 1 | 153 114 | 11742 | -0.014408 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | 10411 | -0.028571 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | 10555 | 0.013244 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | 10412 | -0.033601 |
| 3 2 3 2 | 2 4 1 1 | 145 116 | 10556 | 0.018503 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | 10415 | 0.036083 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | 10559 | -0.022057 |
| 3 2 3 2 | 1 8 1 1 | 144 120 | 10416 | 0.020699 |
| 3 2 3 2 | 2 8 1 1 | 145 120 | 10560 | -0.014464 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | 10418 | -0.021720 |
| 3 2 3 2 | 2 10 1 1 | 145 122 | 10562 | 0.014410 |
| 3 2 3 2 | 1 13 1 1 | 144 125 | 10421 | 0.013387 |
| 3 2 3 2 | 1 15 1 1 | 144 127 | 10423 | -0.012015 |
| 3 3 3 3 | 1 1 1 1 | 144 144 | 10440 | 0.019951 |
| 3 3 3 3 | 2 1 1 1 | 145 144 | 10584 | -0.048888 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | -0.041810 |
| 3 3 3 3 | 4 1 1 1 | 147 144 | 10875 | -0.047375 |
| 3 3 3 3 | 7 1 1 1 | 150 144 | 11319 | 0.044303 |
| 3 3 3 3 | 8 1 1 1 | 151 144 | 11469 | 0.026926 |
| 3 3 3 3 | 9 1 1 1 | 152 144 | 11620 | -0.012575 |
| 3 3 3 3 | 10 1 1 1 | 153 144 | 11772 | -0.027500 |
| 3 3 3 3 | 13 1 1 1 | 156 144 | 12234 | 0.016956 |
| 3 3 3 3 | 15 1 1 1 | 158 144 | 12547 | -0.015012 |
| 3 3 3 3 | 17 1 1 1 | 160 144 | 12864 | -0.012352 |
| 3 3 3 3 | 2 2 1 1 | 145 145 | 10585 | 0.023903 |
| 3 3 3 3 | 3 2 1 1 | 146 145 | 10730 | 0.031875 |
| 3 3 3 3 | 4 2 1 1 | 147 145 | 10876 | 0.037731 |
| 3 3 3 3 | 7 2 1 1 | 150 145 | 11320 | -0.028970 |
| 3 3 3 3 | 8 2 1 1 | 151 145 | 11470 | -0.020467 |
| 3 3 3 3 | 10 2 1 1 | 153 145 | 11773 | 0.018415 |
| 3 3 3 3 | 13 2 1 1 | 156 145 | 12235 | -0.011277 |
| 3 3 3 3 | 4 3 1 1 | 147 146 | 10877 | 0.016855 |
| 3 3 3 3 | 7 3 1 1 | 150 146 | 11321 | -0.013195 |
| 3 3 3 3 | 4 4 1 1 | 147 147 | 10878 | 0.010730 |
| 1 2 2 1 | 29 1 1 1 | 91 1 | 19321 | -0.010648 |
| 4 2 3 1 | 9 1 1 1 | 127 1 | 23227 | -0.010736 |
| 4 3 2 1 | 9 1 1 1 | 71 1 | 26756 | 0.010738 |
| 1 3 3 1 | 29 1 1 1 | 107 1 | 29942 | -0.010650 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9468
Printed all single excitations greater than 0.192975
Printed all double excitations greater than 0.010508
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= 0.360403
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.278023 7.565396
2 0.360420 9.807539
Converged root to diff. -0.000018 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -106.785704508615893
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5654 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9868 %
Double Excitation Contribution : 8.0132 %
||T1||/||T2|| : 3.3881
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 | | 0.733796 |
| 1 1 | 3 2 | 59 | | -0.507321 |
| 1 1 | 6 2 | 62 | | -0.212729 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 4 1 1 2 | 116 57 | 6727 | 0.057869 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | 10788 | 0.057869 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9208
Printed all single excitations greater than 0.191820
Printed all double excitations greater than 0.056615
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8075 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2438 %
Double Excitation Contribution : 7.7562 %
||T1||/||T2|| : 3.4486
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 58 | | 0.796385 |
| 1 1 | 4 2 | 60 | | -0.382690 |
| 1 1 | 7 2 | 63 | | -0.220463 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 7 2 2 2 | 63 58 | 2011 | -0.063179 |
| 1 1 1 1 | 13 2 2 2 | 69 58 | 2404 | -0.060765 |
| 2 1 2 1 | 4 2 1 2 | 116 58 | 6728 | 0.056115 |
| 2 1 2 1 | 7 2 1 2 | 119 58 | 7079 | -0.059815 |
| 3 1 3 1 | 4 2 1 2 | 147 58 | 10789 | 0.056115 |
| 3 1 3 1 | 7 2 1 2 | 150 58 | 11233 | -0.059815 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9222
Printed all single excitations greater than 0.192087
Printed all double excitations greater than 0.055700
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.278023
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.278113 7.567851
Converged root to diff. -0.000090 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -106.868011519641342
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5679 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1948 %
Double Excitation Contribution : 7.8052 %
||T1||/||T2|| : 3.4368
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 | | 0.734516 |
| 1 1 | 3 2 | 59 | | -0.507855 |
| 1 1 | 6 2 | 62 | | -0.212985 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 4 1 1 2 | 116 57 | 6727 | 0.056748 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | 10788 | 0.056748 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9215
Printed all single excitations greater than 0.192036
Printed all double excitations greater than 0.055876
--------------------------
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= 0.374114
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2761265427 7.5137854428
2 0.3566437115 9.7047690599
3 0.3752937407 10.2122621710
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.869998386572078
@@ 1 2 -106.789481217722837
@@ 1 3 -106.770831188484649
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5138 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8950 %
Double Excitation Contribution (+/-): 1.0429 % / 2.0621 %
||T1||/||T2|| : 5.5863
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 | | 0.744925 |
| 1 1 | 3 2 | 59 | | -0.520359 |
| 1 1 | 6 2 | 62 | | -0.215631 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 14 1 2 1 | 70 1 | (+) 2416 | -0.007807 |
| 1 1 1 1 | 1 8 2 1 | 57 8 | (-) 1604 | 0.009687 |
| 1 1 1 1 | 1 14 2 1 | 57 14 | (-) 1610 | -0.011043 |
| 1 1 1 1 | 3 14 2 1 | 59 14 | (-) 1725 | 0.007711 |
| 1 1 1 1 | 1 24 2 1 | 57 24 | (-) 1620 | -0.008716 |
| 1 1 1 1 | 2 1 2 2 | 58 57 | (-) 1710 | 0.007319 |
| 1 1 1 1 | 6 1 2 2 | 62 57 | (-) 1948 | -0.010202 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | -0.024856 |
| 1 1 1 1 | 9 1 2 2 | 65 57 | (-) 2137 | -0.008257 |
| 1 1 1 1 | 10 1 2 2 | 66 57 | (-) 2202 | -0.007283 |
| 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | -0.027081 |
| 1 1 1 1 | 16 1 2 2 | 72 57 | (-) 2613 | -0.020208 |
| 1 1 1 1 | 18 1 2 2 | 74 57 | (-) 2758 | 0.008091 |
| 1 1 1 1 | 21 1 2 2 | 77 57 | (-) 2983 | -0.014637 |
| 1 1 1 1 | 24 1 2 2 | 80 57 | (-) 3217 | 0.007571 |
| 1 1 1 1 | 25 1 2 2 | 81 57 | (-) 3297 | -0.007056 |
| 1 1 1 1 | 30 1 2 2 | 86 57 | (-) 3712 | -0.010473 |
| 1 1 1 1 | 6 3 2 2 | 62 59 | (-) 1950 | 0.007103 |
| 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | 0.016286 |
| 1 1 1 1 | 13 3 2 2 | 69 59 | (-) 2405 | 0.018256 |
| 1 1 1 1 | 16 3 2 2 | 72 59 | (-) 2615 | 0.013738 |
| 1 1 1 1 | 21 3 2 2 | 77 59 | (-) 2985 | 0.010449 |
| 1 1 1 1 | 30 3 2 2 | 86 59 | (-) 3714 | 0.007166 |
| 1 1 1 1 | 7 6 2 2 | 63 62 | (-) 2015 | 0.008016 |
| 1 1 1 1 | 13 6 2 2 | 69 62 | (-) 2408 | 0.007216 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (+) 6385 | -0.012350 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | -0.014066 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | (+) 6498 | 0.022057 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | 0.025359 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | 0.021536 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | 0.024139 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | (+) 6727 | 0.025783 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | (-) 6727 | 0.029779 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | (+) 7078 | -0.023080 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | (-) 7078 | -0.027002 |
| 2 1 2 1 | 8 1 1 2 | 120 57 | (+) 7197 | -0.015253 |
| 2 1 2 1 | 8 1 1 2 | 120 57 | (-) 7197 | -0.017781 |
| 2 1 2 1 | 10 1 1 2 | 122 57 | (+) 7438 | 0.013820 |
| 2 1 2 1 | 10 1 1 2 | 122 57 | (-) 7438 | 0.016401 |
| 2 1 2 1 | 13 1 1 2 | 125 57 | (+) 7807 | -0.008533 |
| 2 1 2 1 | 13 1 1 2 | 125 57 | (-) 7807 | -0.010365 |
| 2 1 2 1 | 15 1 1 2 | 127 57 | (+) 8058 | 0.007784 |
| 2 1 2 1 | 15 1 1 2 | 127 57 | (-) 8058 | 0.010161 |
| 2 1 2 1 | 1 3 1 2 | 113 59 | (+) 6387 | 0.007967 |
| 2 1 2 1 | 1 3 1 2 | 113 59 | (-) 6387 | 0.009598 |
| 2 1 2 1 | 2 3 1 2 | 114 59 | (+) 6500 | -0.014564 |
| 2 1 2 1 | 2 3 1 2 | 114 59 | (-) 6500 | -0.017618 |
| 2 1 2 1 | 3 3 1 2 | 115 59 | (+) 6614 | -0.013956 |
| 2 1 2 1 | 3 3 1 2 | 115 59 | (-) 6614 | -0.016084 |
| 2 1 2 1 | 4 3 1 2 | 116 59 | (+) 6729 | -0.017763 |
| 2 1 2 1 | 4 3 1 2 | 116 59 | (-) 6729 | -0.021170 |
| 2 1 2 1 | 7 3 1 2 | 119 59 | (+) 7080 | 0.015067 |
| 2 1 2 1 | 7 3 1 2 | 119 59 | (-) 7080 | 0.018051 |
| 2 1 2 1 | 8 3 1 2 | 120 59 | (+) 7199 | 0.011328 |
| 2 1 2 1 | 8 3 1 2 | 120 59 | (-) 7199 | 0.013256 |
| 2 1 2 1 | 10 3 1 2 | 122 59 | (+) 7440 | -0.009561 |
| 2 1 2 1 | 10 3 1 2 | 122 59 | (-) 7440 | -0.011458 |
| 2 1 2 1 | 13 3 1 2 | 125 59 | (-) 7809 | 0.007262 |
| 2 1 2 1 | 15 3 1 2 | 127 59 | (-) 8060 | -0.007194 |
| 2 1 2 1 | 2 6 1 2 | 114 62 | (-) 6503 | -0.007351 |
| 2 1 2 1 | 4 6 1 2 | 116 62 | (+) 6732 | -0.007388 |
| 2 1 2 1 | 4 6 1 2 | 116 62 | (-) 6732 | -0.009380 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (+) 10353 | -0.012350 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | -0.014066 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | (+) 10497 | 0.022057 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | 0.025359 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | 0.021536 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | 0.024139 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | (+) 10788 | 0.025783 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | (-) 10788 | 0.029779 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | (+) 11232 | -0.023080 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | (-) 11232 | -0.027002 |
| 3 1 3 1 | 8 1 1 2 | 151 57 | (+) 11382 | -0.015253 |
| 3 1 3 1 | 8 1 1 2 | 151 57 | (-) 11382 | -0.017781 |
| 3 1 3 1 | 10 1 1 2 | 153 57 | (+) 11685 | 0.013820 |
| 3 1 3 1 | 10 1 1 2 | 153 57 | (-) 11685 | 0.016401 |
| 3 1 3 1 | 13 1 1 2 | 156 57 | (+) 12147 | -0.008533 |
| 3 1 3 1 | 13 1 1 2 | 156 57 | (-) 12147 | -0.010365 |
| 3 1 3 1 | 15 1 1 2 | 158 57 | (+) 12460 | 0.007784 |
| 3 1 3 1 | 15 1 1 2 | 158 57 | (-) 12460 | 0.010161 |
| 3 1 3 1 | 1 3 1 2 | 144 59 | (+) 10355 | 0.007967 |
| 3 1 3 1 | 1 3 1 2 | 144 59 | (-) 10355 | 0.009598 |
| 3 1 3 1 | 2 3 1 2 | 145 59 | (+) 10499 | -0.014564 |
| 3 1 3 1 | 2 3 1 2 | 145 59 | (-) 10499 | -0.017618 |
| 3 1 3 1 | 3 3 1 2 | 146 59 | (+) 10644 | -0.013956 |
| 3 1 3 1 | 3 3 1 2 | 146 59 | (-) 10644 | -0.016084 |
| 3 1 3 1 | 4 3 1 2 | 147 59 | (+) 10790 | -0.017763 |
| 3 1 3 1 | 4 3 1 2 | 147 59 | (-) 10790 | -0.021170 |
| 3 1 3 1 | 7 3 1 2 | 150 59 | (+) 11234 | 0.015067 |
| 3 1 3 1 | 7 3 1 2 | 150 59 | (-) 11234 | 0.018051 |
| 3 1 3 1 | 8 3 1 2 | 151 59 | (+) 11384 | 0.011328 |
| 3 1 3 1 | 8 3 1 2 | 151 59 | (-) 11384 | 0.013256 |
| 3 1 3 1 | 10 3 1 2 | 153 59 | (+) 11687 | -0.009561 |
| 3 1 3 1 | 10 3 1 2 | 153 59 | (-) 11687 | -0.011458 |
| 3 1 3 1 | 13 3 1 2 | 156 59 | (-) 12149 | 0.007262 |
| 3 1 3 1 | 15 3 1 2 | 158 59 | (-) 12462 | -0.007194 |
| 3 1 3 1 | 2 6 1 2 | 145 62 | (-) 10502 | -0.007351 |
| 3 1 3 1 | 4 6 1 2 | 147 62 | (+) 10793 | -0.007388 |
| 3 1 3 1 | 4 6 1 2 | 147 62 | (-) 10793 | -0.009380 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9467
Printed all single excitations greater than 0.196871
Printed all double excitations greater than 0.007048
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7048 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0712 %
Double Excitation Contribution (+/-): 1.0233 % / 1.9055 %
||T1||/||T2|| : 5.7571
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 58 | | 0.789165 |
| 1 1 | 4 2 | 60 | | -0.395505 |
| 1 1 | 7 2 | 63 | | -0.263968 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 14 2 2 1 | 70 2 | (+) 2417 | -0.008081 |
| 1 1 1 1 | 2 8 2 1 | 58 8 | (-) 1661 | 0.009989 |
| 1 1 1 1 | 2 14 2 1 | 58 14 | (-) 1667 | -0.011441 |
| 1 1 1 1 | 2 24 2 1 | 58 24 | (-) 1677 | -0.009524 |
| 1 1 1 1 | 2 1 2 2 | 58 57 | (-) 1710 | 0.008826 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | -0.007671 |
| 1 1 1 1 | 3 2 2 2 | 59 58 | (-) 1769 | 0.007683 |
| 1 1 1 1 | 6 2 2 2 | 62 58 | (-) 1949 | -0.007871 |
| 1 1 1 1 | 7 2 2 2 | 63 58 | (-) 2011 | -0.025597 |
| 1 1 1 1 | 9 2 2 2 | 65 58 | (-) 2138 | -0.008066 |
| 1 1 1 1 | 10 2 2 2 | 66 58 | (-) 2203 | -0.008674 |
| 1 1 1 1 | 13 2 2 2 | 69 58 | (-) 2404 | -0.029177 |
| 1 1 1 1 | 16 2 2 2 | 72 58 | (-) 2614 | -0.022032 |
| 1 1 1 1 | 18 2 2 2 | 74 58 | (-) 2759 | 0.010848 |
| 1 1 1 1 | 21 2 2 2 | 77 58 | (-) 2984 | -0.014576 |
| 1 1 1 1 | 24 2 2 2 | 80 58 | (-) 3218 | 0.008772 |
| 1 1 1 1 | 30 2 2 2 | 86 58 | (-) 3713 | -0.011730 |
| 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | 0.006914 |
| 1 1 1 1 | 7 4 2 2 | 63 60 | (-) 2013 | 0.012056 |
| 1 1 1 1 | 13 4 2 2 | 69 60 | (-) 2406 | 0.013835 |
| 1 1 1 1 | 16 4 2 2 | 72 60 | (-) 2616 | 0.010516 |
| 1 1 1 1 | 21 4 2 2 | 77 60 | (-) 2986 | 0.007364 |
| 1 1 1 1 | 13 7 2 2 | 69 63 | (-) 2409 | 0.007947 |
| 1 1 1 1 | 16 7 2 2 | 72 63 | (-) 2619 | 0.007089 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | (+) 6727 | 0.006911 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | (-) 6727 | 0.007612 |
| 2 1 2 1 | 1 2 1 2 | 113 58 | (+) 6386 | -0.013305 |
| 2 1 2 1 | 1 2 1 2 | 113 58 | (-) 6386 | -0.013761 |
| 2 1 2 1 | 2 2 1 2 | 114 58 | (+) 6499 | 0.022807 |
| 2 1 2 1 | 2 2 1 2 | 114 58 | (-) 6499 | 0.024335 |
| 2 1 2 1 | 3 2 1 2 | 115 58 | (+) 6613 | 0.023359 |
| 2 1 2 1 | 3 2 1 2 | 115 58 | (-) 6613 | 0.025913 |
| 2 1 2 1 | 4 2 1 2 | 116 58 | (+) 6728 | 0.024814 |
| 2 1 2 1 | 4 2 1 2 | 116 58 | (-) 6728 | 0.027777 |
| 2 1 2 1 | 7 2 1 2 | 119 58 | (+) 7079 | -0.025772 |
| 2 1 2 1 | 7 2 1 2 | 119 58 | (-) 7079 | -0.029694 |
| 2 1 2 1 | 8 2 1 2 | 120 58 | (+) 7198 | -0.012816 |
| 2 1 2 1 | 8 2 1 2 | 120 58 | (-) 7198 | -0.015268 |
| 2 1 2 1 | 9 2 1 2 | 121 58 | (+) 7318 | 0.007289 |
| 2 1 2 1 | 9 2 1 2 | 121 58 | (-) 7318 | 0.007355 |
| 2 1 2 1 | 10 2 1 2 | 122 58 | (+) 7439 | 0.014349 |
| 2 1 2 1 | 10 2 1 2 | 122 58 | (-) 7439 | 0.016974 |
| 2 1 2 1 | 13 2 1 2 | 125 58 | (+) 7808 | -0.008834 |
| 2 1 2 1 | 13 2 1 2 | 125 58 | (-) 7808 | -0.010719 |
| 2 1 2 1 | 15 2 1 2 | 127 58 | (+) 8059 | 0.007814 |
| 2 1 2 1 | 15 2 1 2 | 127 58 | (-) 8059 | 0.010328 |
| 2 1 2 1 | 4 3 1 2 | 116 59 | (-) 6729 | -0.006854 |
| 2 1 2 1 | 2 4 1 2 | 114 60 | (+) 6501 | -0.010882 |
| 2 1 2 1 | 2 4 1 2 | 114 60 | (-) 6501 | -0.011918 |
| 2 1 2 1 | 3 4 1 2 | 115 60 | (+) 6615 | -0.009657 |
| 2 1 2 1 | 3 4 1 2 | 115 60 | (-) 6615 | -0.012349 |
| 2 1 2 1 | 4 4 1 2 | 116 60 | (+) 6730 | -0.012403 |
| 2 1 2 1 | 4 4 1 2 | 116 60 | (-) 6730 | -0.013914 |
| 2 1 2 1 | 7 4 1 2 | 119 60 | (+) 7081 | 0.011582 |
| 2 1 2 1 | 7 4 1 2 | 119 60 | (-) 7081 | 0.014267 |
| 2 1 2 1 | 8 4 1 2 | 120 60 | (+) 7200 | 0.006890 |
| 2 1 2 1 | 8 4 1 2 | 120 60 | (-) 7200 | 0.008031 |
| 2 1 2 1 | 10 4 1 2 | 122 60 | (+) 7441 | -0.006974 |
| 2 1 2 1 | 10 4 1 2 | 122 60 | (-) 7441 | -0.008405 |
| 2 1 2 1 | 3 7 1 2 | 115 63 | (-) 6618 | -0.007227 |
| 2 1 2 1 | 7 7 1 2 | 119 63 | (+) 7084 | 0.007699 |
| 2 1 2 1 | 7 7 1 2 | 119 63 | (-) 7084 | 0.009303 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | (+) 10788 | 0.006911 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | (-) 10788 | 0.007612 |
| 3 1 3 1 | 1 2 1 2 | 144 58 | (+) 10354 | -0.013305 |
| 3 1 3 1 | 1 2 1 2 | 144 58 | (-) 10354 | -0.013761 |
| 3 1 3 1 | 2 2 1 2 | 145 58 | (+) 10498 | 0.022808 |
| 3 1 3 1 | 2 2 1 2 | 145 58 | (-) 10498 | 0.024334 |
| 3 1 3 1 | 3 2 1 2 | 146 58 | (+) 10643 | 0.023359 |
| 3 1 3 1 | 3 2 1 2 | 146 58 | (-) 10643 | 0.025913 |
| 3 1 3 1 | 4 2 1 2 | 147 58 | (+) 10789 | 0.024814 |
| 3 1 3 1 | 4 2 1 2 | 147 58 | (-) 10789 | 0.027777 |
| 3 1 3 1 | 7 2 1 2 | 150 58 | (+) 11233 | -0.025772 |
| 3 1 3 1 | 7 2 1 2 | 150 58 | (-) 11233 | -0.029694 |
| 3 1 3 1 | 8 2 1 2 | 151 58 | (+) 11383 | -0.012816 |
| 3 1 3 1 | 8 2 1 2 | 151 58 | (-) 11383 | -0.015268 |
| 3 1 3 1 | 9 2 1 2 | 152 58 | (+) 11534 | 0.007289 |
| 3 1 3 1 | 9 2 1 2 | 152 58 | (-) 11534 | 0.007355 |
| 3 1 3 1 | 10 2 1 2 | 153 58 | (+) 11686 | 0.014349 |
| 3 1 3 1 | 10 2 1 2 | 153 58 | (-) 11686 | 0.016974 |
| 3 1 3 1 | 13 2 1 2 | 156 58 | (+) 12148 | -0.008834 |
| 3 1 3 1 | 13 2 1 2 | 156 58 | (-) 12148 | -0.010719 |
| 3 1 3 1 | 15 2 1 2 | 158 58 | (+) 12461 | 0.007814 |
| 3 1 3 1 | 15 2 1 2 | 158 58 | (-) 12461 | 0.010328 |
| 3 1 3 1 | 4 3 1 2 | 147 59 | (-) 10790 | -0.006854 |
| 3 1 3 1 | 2 4 1 2 | 145 60 | (+) 10500 | -0.010882 |
| 3 1 3 1 | 2 4 1 2 | 145 60 | (-) 10500 | -0.011918 |
| 3 1 3 1 | 3 4 1 2 | 146 60 | (+) 10645 | -0.009657 |
| 3 1 3 1 | 3 4 1 2 | 146 60 | (-) 10645 | -0.012349 |
| 3 1 3 1 | 4 4 1 2 | 147 60 | (+) 10791 | -0.012403 |
| 3 1 3 1 | 4 4 1 2 | 147 60 | (-) 10791 | -0.013914 |
| 3 1 3 1 | 7 4 1 2 | 150 60 | (+) 11235 | 0.011582 |
| 3 1 3 1 | 7 4 1 2 | 150 60 | (-) 11235 | 0.014267 |
| 3 1 3 1 | 8 4 1 2 | 151 60 | (+) 11385 | 0.006890 |
| 3 1 3 1 | 8 4 1 2 | 151 60 | (-) 11385 | 0.008031 |
| 3 1 3 1 | 10 4 1 2 | 153 60 | (+) 11688 | -0.006974 |
| 3 1 3 1 | 10 4 1 2 | 153 60 | (-) 11688 | -0.008405 |
| 3 1 3 1 | 3 7 1 2 | 146 63 | (-) 10648 | -0.007227 |
| 3 1 3 1 | 7 7 1 2 | 150 63 | (+) 11238 | 0.007699 |
| 3 1 3 1 | 7 7 1 2 | 150 63 | (-) 11238 | 0.009303 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9329
Printed all single excitations greater than 0.197049
Printed all double excitations greater than 0.006845
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.2123 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8412 %
Double Excitation Contribution (+/-): 0.8700 % / 1.2888 %
||T1||/||T2|| : 6.7322
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 | | 0.507252 |
| 2 2 | 2 1 | 114 | | -0.390729 |
| 3 3 | 1 1 | 144 | | 0.506839 |
| 3 3 | 2 1 | 145 | | -0.390431 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 14 1 1 | 113 14 | (-) 6342 | -0.006634 |
| 2 1 2 1 | 1 2 1 2 | 113 58 | (-) 6386 | -0.006390 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | (+) 6391 | -0.013574 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | (-) 6391 | 0.015040 |
| 2 1 2 1 | 2 7 1 2 | 114 63 | (+) 6504 | 0.009171 |
| 2 1 2 1 | 2 7 1 2 | 114 63 | (-) 6504 | -0.010413 |
| 2 1 2 1 | 1 13 1 2 | 113 69 | (+) 6397 | -0.013073 |
| 2 1 2 1 | 1 13 1 2 | 113 69 | (-) 6397 | 0.014316 |
| 2 1 2 1 | 2 13 1 2 | 114 69 | (+) 6510 | 0.009301 |
| 2 1 2 1 | 2 13 1 2 | 114 69 | (-) 6510 | -0.009969 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | -0.009509 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | 0.010701 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | (+) 6513 | 0.006807 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | -0.007539 |
| 2 1 2 1 | 1 21 1 2 | 113 77 | (+) 6405 | -0.006104 |
| 2 1 2 1 | 1 21 1 2 | 113 77 | (-) 6405 | 0.006773 |
| 3 1 3 1 | 1 14 1 1 | 144 14 | (-) 10310 | -0.006628 |
| 3 1 3 1 | 1 2 1 2 | 144 58 | (-) 10354 | -0.006386 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | (+) 10359 | -0.013563 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | (-) 10359 | 0.015027 |
| 3 1 3 1 | 2 7 1 2 | 145 63 | (+) 10503 | 0.009163 |
| 3 1 3 1 | 2 7 1 2 | 145 63 | (-) 10503 | -0.010405 |
| 3 1 3 1 | 1 13 1 2 | 144 69 | (+) 10365 | -0.013063 |
| 3 1 3 1 | 1 13 1 2 | 144 69 | (-) 10365 | 0.014304 |
| 3 1 3 1 | 2 13 1 2 | 145 69 | (+) 10509 | 0.009294 |
| 3 1 3 1 | 2 13 1 2 | 145 69 | (-) 10509 | -0.009962 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | -0.009502 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | 0.010692 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | (+) 10512 | 0.006802 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | -0.007533 |
| 3 1 3 1 | 1 21 1 2 | 144 77 | (+) 10373 | -0.006099 |
| 3 1 3 1 | 1 21 1 2 | 144 77 | (-) 10373 | 0.006767 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.009972 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | 0.014464 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.017684 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.019740 |
| 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | -0.011809 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.005936 |
| 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | 0.012763 |
| 2 2 2 2 | 13 1 1 1 | 125 113 | (-) 7863 | -0.007957 |
| 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | 0.007115 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | -0.007413 |
| 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | -0.010698 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | 0.013633 |
| 2 2 2 2 | 8 2 1 1 | 120 114 | (-) 7254 | 0.008992 |
| 2 2 2 2 | 10 2 1 1 | 122 114 | (-) 7495 | -0.009534 |
| 2 2 2 2 | 13 2 1 1 | 125 114 | (-) 7864 | 0.006046 |
| 3 2 3 2 | 1 1 1 1 | 144 113 | (+) 10409 | -0.015842 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | 0.019536 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | (-) 10553 | 0.008883 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | 0.016199 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | 0.012779 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | 0.017649 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | 0.015176 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | -0.015580 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | -0.016580 |
| 3 2 3 2 | 8 1 1 1 | 151 113 | (+) 11438 | -0.008940 |
| 3 2 3 2 | 8 1 1 1 | 151 113 | (-) 11438 | -0.009538 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | (+) 11741 | 0.008688 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | (-) 11741 | 0.010090 |
| 3 2 3 2 | 13 1 1 1 | 156 113 | (-) 12203 | -0.006234 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | 0.019529 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | (-) 10410 | -0.008866 |
| 3 2 3 2 | 2 2 1 1 | 145 114 | (+) 10554 | -0.020519 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | -0.013479 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | -0.006478 |
| 3 2 3 2 | 4 2 1 1 | 147 114 | (+) 10845 | -0.015951 |
| 3 2 3 2 | 4 2 1 1 | 147 114 | (-) 10845 | -0.009152 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | 0.011288 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | 0.011245 |
| 3 2 3 2 | 8 2 1 1 | 151 114 | (+) 11439 | 0.008002 |
| 3 2 3 2 | 8 2 1 1 | 151 114 | (-) 11439 | 0.007351 |
| 3 2 3 2 | 10 2 1 1 | 153 114 | (+) 11742 | -0.006574 |
| 3 2 3 2 | 10 2 1 1 | 153 114 | (-) 11742 | -0.007478 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | 0.016189 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | -0.012765 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | -0.013474 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | 0.006466 |
| 3 2 3 2 | 3 3 1 1 | 146 115 | (+) 10700 | -0.008505 |
| 3 2 3 2 | 4 3 1 1 | 147 115 | (+) 10846 | -0.007284 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | 0.017638 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | -0.015160 |
| 3 2 3 2 | 2 4 1 1 | 145 116 | (+) 10556 | -0.015944 |
| 3 2 3 2 | 2 4 1 1 | 145 116 | (-) 10556 | 0.009138 |
| 3 2 3 2 | 3 4 1 1 | 146 116 | (+) 10701 | -0.007283 |
| 3 2 3 2 | 4 4 1 1 | 147 116 | (+) 10847 | -0.009885 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | -0.015568 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | 0.016566 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | 0.011280 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | -0.011235 |
| 3 2 3 2 | 1 8 1 1 | 144 120 | (+) 10416 | -0.008933 |
| 3 2 3 2 | 1 8 1 1 | 144 120 | (-) 10416 | 0.009530 |
| 3 2 3 2 | 2 8 1 1 | 145 120 | (+) 10560 | 0.007996 |
| 3 2 3 2 | 2 8 1 1 | 145 120 | (-) 10560 | -0.007344 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | (+) 10418 | 0.008681 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | (-) 10418 | -0.010082 |
| 3 2 3 2 | 2 10 1 1 | 145 122 | (+) 10562 | -0.006569 |
| 3 2 3 2 | 2 10 1 1 | 145 122 | (-) 10562 | 0.007472 |
| 3 2 3 2 | 1 13 1 1 | 144 125 | (-) 10421 | 0.006228 |
| 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | 0.009963 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | 0.014452 |
| 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | 0.017669 |
| 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | -0.019724 |
| 3 3 3 3 | 8 1 1 1 | 151 144 | (-) 11469 | -0.011799 |
| 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | 0.005931 |
| 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | 0.012753 |
| 3 3 3 3 | 13 1 1 1 | 156 144 | (-) 12234 | -0.007951 |
| 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | 0.007109 |
| 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | -0.007407 |
| 3 3 3 3 | 4 2 1 1 | 147 145 | (-) 10876 | -0.010689 |
| 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | 0.013622 |
| 3 3 3 3 | 8 2 1 1 | 151 145 | (-) 11470 | 0.008984 |
| 3 3 3 3 | 10 2 1 1 | 153 145 | (-) 11773 | -0.009526 |
| 3 3 3 3 | 13 2 1 1 | 156 145 | (-) 12235 | 0.006041 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9134
Printed all single excitations greater than 0.197829
Printed all double excitations greater than 0.005877
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= 0.375294
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.276140 7.514152
2 0.356656 9.705114
3 0.375303 10.212503
Converged root to diff. -0.000009 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -106.770822324461051
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5142 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8950 %
Double Excitation Contribution (+/-): 1.0429 % / 2.0621 %
||T1||/||T2|| : 5.5863
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 | | 0.744923 |
| 1 1 | 3 2 | 59 | | -0.520358 |
| 1 1 | 6 2 | 62 | | -0.215630 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 14 1 2 1 | 70 1 | (+) 2416 | -0.007807 |
| 1 1 1 1 | 1 8 2 1 | 57 8 | (-) 1604 | 0.009687 |
| 1 1 1 1 | 1 14 2 1 | 57 14 | (-) 1610 | -0.011043 |
| 1 1 1 1 | 3 14 2 1 | 59 14 | (-) 1725 | 0.007711 |
| 1 1 1 1 | 1 24 2 1 | 57 24 | (-) 1620 | -0.008716 |
| 1 1 1 1 | 2 1 2 2 | 58 57 | (-) 1710 | 0.007319 |
| 1 1 1 1 | 6 1 2 2 | 62 57 | (-) 1948 | -0.010202 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | -0.024856 |
| 1 1 1 1 | 9 1 2 2 | 65 57 | (-) 2137 | -0.008257 |
| 1 1 1 1 | 10 1 2 2 | 66 57 | (-) 2202 | -0.007283 |
| 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | -0.027081 |
| 1 1 1 1 | 16 1 2 2 | 72 57 | (-) 2613 | -0.020208 |
| 1 1 1 1 | 18 1 2 2 | 74 57 | (-) 2758 | 0.008091 |
| 1 1 1 1 | 21 1 2 2 | 77 57 | (-) 2983 | -0.014637 |
| 1 1 1 1 | 24 1 2 2 | 80 57 | (-) 3217 | 0.007571 |
| 1 1 1 1 | 25 1 2 2 | 81 57 | (-) 3297 | -0.007056 |
| 1 1 1 1 | 30 1 2 2 | 86 57 | (-) 3712 | -0.010473 |
| 1 1 1 1 | 6 3 2 2 | 62 59 | (-) 1950 | 0.007103 |
| 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | 0.016286 |
| 1 1 1 1 | 13 3 2 2 | 69 59 | (-) 2405 | 0.018256 |
| 1 1 1 1 | 16 3 2 2 | 72 59 | (-) 2615 | 0.013738 |
| 1 1 1 1 | 21 3 2 2 | 77 59 | (-) 2985 | 0.010449 |
| 1 1 1 1 | 30 3 2 2 | 86 59 | (-) 3714 | 0.007166 |
| 1 1 1 1 | 7 6 2 2 | 63 62 | (-) 2015 | 0.008016 |
| 1 1 1 1 | 13 6 2 2 | 69 62 | (-) 2408 | 0.007216 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (+) 6385 | -0.012349 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | -0.014066 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | (+) 6498 | 0.022057 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | 0.025359 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | 0.021536 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | 0.024139 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | (+) 6727 | 0.025783 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | (-) 6727 | 0.029779 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | (+) 7078 | -0.023080 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | (-) 7078 | -0.027002 |
| 2 1 2 1 | 8 1 1 2 | 120 57 | (+) 7197 | -0.015253 |
| 2 1 2 1 | 8 1 1 2 | 120 57 | (-) 7197 | -0.017781 |
| 2 1 2 1 | 10 1 1 2 | 122 57 | (+) 7438 | 0.013820 |
| 2 1 2 1 | 10 1 1 2 | 122 57 | (-) 7438 | 0.016401 |
| 2 1 2 1 | 13 1 1 2 | 125 57 | (+) 7807 | -0.008533 |
| 2 1 2 1 | 13 1 1 2 | 125 57 | (-) 7807 | -0.010365 |
| 2 1 2 1 | 15 1 1 2 | 127 57 | (+) 8058 | 0.007784 |
| 2 1 2 1 | 15 1 1 2 | 127 57 | (-) 8058 | 0.010161 |
| 2 1 2 1 | 1 3 1 2 | 113 59 | (+) 6387 | 0.007967 |
| 2 1 2 1 | 1 3 1 2 | 113 59 | (-) 6387 | 0.009598 |
| 2 1 2 1 | 2 3 1 2 | 114 59 | (+) 6500 | -0.014564 |
| 2 1 2 1 | 2 3 1 2 | 114 59 | (-) 6500 | -0.017618 |
| 2 1 2 1 | 3 3 1 2 | 115 59 | (+) 6614 | -0.013956 |
| 2 1 2 1 | 3 3 1 2 | 115 59 | (-) 6614 | -0.016084 |
| 2 1 2 1 | 4 3 1 2 | 116 59 | (+) 6729 | -0.017763 |
| 2 1 2 1 | 4 3 1 2 | 116 59 | (-) 6729 | -0.021170 |
| 2 1 2 1 | 7 3 1 2 | 119 59 | (+) 7080 | 0.015067 |
| 2 1 2 1 | 7 3 1 2 | 119 59 | (-) 7080 | 0.018051 |
| 2 1 2 1 | 8 3 1 2 | 120 59 | (+) 7199 | 0.011328 |
| 2 1 2 1 | 8 3 1 2 | 120 59 | (-) 7199 | 0.013256 |
| 2 1 2 1 | 10 3 1 2 | 122 59 | (+) 7440 | -0.009561 |
| 2 1 2 1 | 10 3 1 2 | 122 59 | (-) 7440 | -0.011458 |
| 2 1 2 1 | 13 3 1 2 | 125 59 | (-) 7809 | 0.007262 |
| 2 1 2 1 | 15 3 1 2 | 127 59 | (-) 8060 | -0.007194 |
| 2 1 2 1 | 2 6 1 2 | 114 62 | (-) 6503 | -0.007351 |
| 2 1 2 1 | 4 6 1 2 | 116 62 | (+) 6732 | -0.007388 |
| 2 1 2 1 | 4 6 1 2 | 116 62 | (-) 6732 | -0.009380 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (+) 10353 | -0.012349 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | -0.014066 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | (+) 10497 | 0.022057 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | 0.025359 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | 0.021536 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | 0.024139 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | (+) 10788 | 0.025783 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | (-) 10788 | 0.029779 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | (+) 11232 | -0.023080 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | (-) 11232 | -0.027002 |
| 3 1 3 1 | 8 1 1 2 | 151 57 | (+) 11382 | -0.015253 |
| 3 1 3 1 | 8 1 1 2 | 151 57 | (-) 11382 | -0.017781 |
| 3 1 3 1 | 10 1 1 2 | 153 57 | (+) 11685 | 0.013820 |
| 3 1 3 1 | 10 1 1 2 | 153 57 | (-) 11685 | 0.016401 |
| 3 1 3 1 | 13 1 1 2 | 156 57 | (+) 12147 | -0.008533 |
| 3 1 3 1 | 13 1 1 2 | 156 57 | (-) 12147 | -0.010365 |
| 3 1 3 1 | 15 1 1 2 | 158 57 | (+) 12460 | 0.007784 |
| 3 1 3 1 | 15 1 1 2 | 158 57 | (-) 12460 | 0.010161 |
| 3 1 3 1 | 1 3 1 2 | 144 59 | (+) 10355 | 0.007967 |
| 3 1 3 1 | 1 3 1 2 | 144 59 | (-) 10355 | 0.009598 |
| 3 1 3 1 | 2 3 1 2 | 145 59 | (+) 10499 | -0.014564 |
| 3 1 3 1 | 2 3 1 2 | 145 59 | (-) 10499 | -0.017618 |
| 3 1 3 1 | 3 3 1 2 | 146 59 | (+) 10644 | -0.013956 |
| 3 1 3 1 | 3 3 1 2 | 146 59 | (-) 10644 | -0.016084 |
| 3 1 3 1 | 4 3 1 2 | 147 59 | (+) 10790 | -0.017763 |
| 3 1 3 1 | 4 3 1 2 | 147 59 | (-) 10790 | -0.021170 |
| 3 1 3 1 | 7 3 1 2 | 150 59 | (+) 11234 | 0.015067 |
| 3 1 3 1 | 7 3 1 2 | 150 59 | (-) 11234 | 0.018051 |
| 3 1 3 1 | 8 3 1 2 | 151 59 | (+) 11384 | 0.011328 |
| 3 1 3 1 | 8 3 1 2 | 151 59 | (-) 11384 | 0.013256 |
| 3 1 3 1 | 10 3 1 2 | 153 59 | (+) 11687 | -0.009561 |
| 3 1 3 1 | 10 3 1 2 | 153 59 | (-) 11687 | -0.011458 |
| 3 1 3 1 | 13 3 1 2 | 156 59 | (-) 12149 | 0.007262 |
| 3 1 3 1 | 15 3 1 2 | 158 59 | (-) 12462 | -0.007194 |
| 3 1 3 1 | 2 6 1 2 | 145 62 | (-) 10502 | -0.007351 |
| 3 1 3 1 | 4 6 1 2 | 147 62 | (+) 10793 | -0.007388 |
| 3 1 3 1 | 4 6 1 2 | 147 62 | (-) 10793 | -0.009380 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9467
Printed all single excitations greater than 0.196871
Printed all double excitations greater than 0.007048
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7051 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0712 %
Double Excitation Contribution (+/-): 1.0233 % / 1.9055 %
||T1||/||T2|| : 5.7571
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 58 | | 0.789162 |
| 1 1 | 4 2 | 60 | | -0.395503 |
| 1 1 | 7 2 | 63 | | -0.263967 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 14 2 2 1 | 70 2 | (+) 2417 | -0.008081 |
| 1 1 1 1 | 2 8 2 1 | 58 8 | (-) 1661 | 0.009989 |
| 1 1 1 1 | 2 14 2 1 | 58 14 | (-) 1667 | -0.011440 |
| 1 1 1 1 | 2 24 2 1 | 58 24 | (-) 1677 | -0.009524 |
| 1 1 1 1 | 2 1 2 2 | 58 57 | (-) 1710 | 0.008826 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | -0.007671 |
| 1 1 1 1 | 3 2 2 2 | 59 58 | (-) 1769 | 0.007683 |
| 1 1 1 1 | 6 2 2 2 | 62 58 | (-) 1949 | -0.007871 |
| 1 1 1 1 | 7 2 2 2 | 63 58 | (-) 2011 | -0.025596 |
| 1 1 1 1 | 9 2 2 2 | 65 58 | (-) 2138 | -0.008066 |
| 1 1 1 1 | 10 2 2 2 | 66 58 | (-) 2203 | -0.008674 |
| 1 1 1 1 | 13 2 2 2 | 69 58 | (-) 2404 | -0.029177 |
| 1 1 1 1 | 16 2 2 2 | 72 58 | (-) 2614 | -0.022032 |
| 1 1 1 1 | 18 2 2 2 | 74 58 | (-) 2759 | 0.010848 |
| 1 1 1 1 | 21 2 2 2 | 77 58 | (-) 2984 | -0.014576 |
| 1 1 1 1 | 24 2 2 2 | 80 58 | (-) 3218 | 0.008772 |
| 1 1 1 1 | 30 2 2 2 | 86 58 | (-) 3713 | -0.011730 |
| 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | 0.006915 |
| 1 1 1 1 | 7 4 2 2 | 63 60 | (-) 2013 | 0.012056 |
| 1 1 1 1 | 13 4 2 2 | 69 60 | (-) 2406 | 0.013835 |
| 1 1 1 1 | 16 4 2 2 | 72 60 | (-) 2616 | 0.010515 |
| 1 1 1 1 | 21 4 2 2 | 77 60 | (-) 2986 | 0.007364 |
| 1 1 1 1 | 13 7 2 2 | 69 63 | (-) 2409 | 0.007947 |
| 1 1 1 1 | 16 7 2 2 | 72 63 | (-) 2619 | 0.007089 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | (+) 6727 | 0.006911 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | (-) 6727 | 0.007612 |
| 2 1 2 1 | 1 2 1 2 | 113 58 | (+) 6386 | -0.013305 |
| 2 1 2 1 | 1 2 1 2 | 113 58 | (-) 6386 | -0.013761 |
| 2 1 2 1 | 2 2 1 2 | 114 58 | (+) 6499 | 0.022807 |
| 2 1 2 1 | 2 2 1 2 | 114 58 | (-) 6499 | 0.024334 |
| 2 1 2 1 | 3 2 1 2 | 115 58 | (+) 6613 | 0.023359 |
| 2 1 2 1 | 3 2 1 2 | 115 58 | (-) 6613 | 0.025912 |
| 2 1 2 1 | 4 2 1 2 | 116 58 | (+) 6728 | 0.024814 |
| 2 1 2 1 | 4 2 1 2 | 116 58 | (-) 6728 | 0.027777 |
| 2 1 2 1 | 7 2 1 2 | 119 58 | (+) 7079 | -0.025772 |
| 2 1 2 1 | 7 2 1 2 | 119 58 | (-) 7079 | -0.029694 |
| 2 1 2 1 | 8 2 1 2 | 120 58 | (+) 7198 | -0.012816 |
| 2 1 2 1 | 8 2 1 2 | 120 58 | (-) 7198 | -0.015268 |
| 2 1 2 1 | 9 2 1 2 | 121 58 | (+) 7318 | 0.007289 |
| 2 1 2 1 | 9 2 1 2 | 121 58 | (-) 7318 | 0.007355 |
| 2 1 2 1 | 10 2 1 2 | 122 58 | (+) 7439 | 0.014349 |
| 2 1 2 1 | 10 2 1 2 | 122 58 | (-) 7439 | 0.016974 |
| 2 1 2 1 | 13 2 1 2 | 125 58 | (+) 7808 | -0.008834 |
| 2 1 2 1 | 13 2 1 2 | 125 58 | (-) 7808 | -0.010719 |
| 2 1 2 1 | 15 2 1 2 | 127 58 | (+) 8059 | 0.007814 |
| 2 1 2 1 | 15 2 1 2 | 127 58 | (-) 8059 | 0.010328 |
| 2 1 2 1 | 4 3 1 2 | 116 59 | (-) 6729 | -0.006854 |
| 2 1 2 1 | 2 4 1 2 | 114 60 | (+) 6501 | -0.010882 |
| 2 1 2 1 | 2 4 1 2 | 114 60 | (-) 6501 | -0.011918 |
| 2 1 2 1 | 3 4 1 2 | 115 60 | (+) 6615 | -0.009657 |
| 2 1 2 1 | 3 4 1 2 | 115 60 | (-) 6615 | -0.012349 |
| 2 1 2 1 | 4 4 1 2 | 116 60 | (+) 6730 | -0.012403 |
| 2 1 2 1 | 4 4 1 2 | 116 60 | (-) 6730 | -0.013913 |
| 2 1 2 1 | 7 4 1 2 | 119 60 | (+) 7081 | 0.011582 |
| 2 1 2 1 | 7 4 1 2 | 119 60 | (-) 7081 | 0.014267 |
| 2 1 2 1 | 8 4 1 2 | 120 60 | (+) 7200 | 0.006890 |
| 2 1 2 1 | 8 4 1 2 | 120 60 | (-) 7200 | 0.008031 |
| 2 1 2 1 | 10 4 1 2 | 122 60 | (+) 7441 | -0.006974 |
| 2 1 2 1 | 10 4 1 2 | 122 60 | (-) 7441 | -0.008405 |
| 2 1 2 1 | 3 7 1 2 | 115 63 | (-) 6618 | -0.007227 |
| 2 1 2 1 | 7 7 1 2 | 119 63 | (+) 7084 | 0.007699 |
| 2 1 2 1 | 7 7 1 2 | 119 63 | (-) 7084 | 0.009303 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | (+) 10788 | 0.006911 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | (-) 10788 | 0.007612 |
| 3 1 3 1 | 1 2 1 2 | 144 58 | (+) 10354 | -0.013305 |
| 3 1 3 1 | 1 2 1 2 | 144 58 | (-) 10354 | -0.013761 |
| 3 1 3 1 | 2 2 1 2 | 145 58 | (+) 10498 | 0.022808 |
| 3 1 3 1 | 2 2 1 2 | 145 58 | (-) 10498 | 0.024334 |
| 3 1 3 1 | 3 2 1 2 | 146 58 | (+) 10643 | 0.023359 |
| 3 1 3 1 | 3 2 1 2 | 146 58 | (-) 10643 | 0.025912 |
| 3 1 3 1 | 4 2 1 2 | 147 58 | (+) 10789 | 0.024814 |
| 3 1 3 1 | 4 2 1 2 | 147 58 | (-) 10789 | 0.027777 |
| 3 1 3 1 | 7 2 1 2 | 150 58 | (+) 11233 | -0.025772 |
| 3 1 3 1 | 7 2 1 2 | 150 58 | (-) 11233 | -0.029694 |
| 3 1 3 1 | 8 2 1 2 | 151 58 | (+) 11383 | -0.012816 |
| 3 1 3 1 | 8 2 1 2 | 151 58 | (-) 11383 | -0.015268 |
| 3 1 3 1 | 9 2 1 2 | 152 58 | (+) 11534 | 0.007289 |
| 3 1 3 1 | 9 2 1 2 | 152 58 | (-) 11534 | 0.007355 |
| 3 1 3 1 | 10 2 1 2 | 153 58 | (+) 11686 | 0.014349 |
| 3 1 3 1 | 10 2 1 2 | 153 58 | (-) 11686 | 0.016974 |
| 3 1 3 1 | 13 2 1 2 | 156 58 | (+) 12148 | -0.008834 |
| 3 1 3 1 | 13 2 1 2 | 156 58 | (-) 12148 | -0.010719 |
| 3 1 3 1 | 15 2 1 2 | 158 58 | (+) 12461 | 0.007814 |
| 3 1 3 1 | 15 2 1 2 | 158 58 | (-) 12461 | 0.010328 |
| 3 1 3 1 | 4 3 1 2 | 147 59 | (-) 10790 | -0.006854 |
| 3 1 3 1 | 2 4 1 2 | 145 60 | (+) 10500 | -0.010882 |
| 3 1 3 1 | 2 4 1 2 | 145 60 | (-) 10500 | -0.011918 |
| 3 1 3 1 | 3 4 1 2 | 146 60 | (+) 10645 | -0.009657 |
| 3 1 3 1 | 3 4 1 2 | 146 60 | (-) 10645 | -0.012349 |
| 3 1 3 1 | 4 4 1 2 | 147 60 | (+) 10791 | -0.012403 |
| 3 1 3 1 | 4 4 1 2 | 147 60 | (-) 10791 | -0.013913 |
| 3 1 3 1 | 7 4 1 2 | 150 60 | (+) 11235 | 0.011582 |
| 3 1 3 1 | 7 4 1 2 | 150 60 | (-) 11235 | 0.014267 |
| 3 1 3 1 | 8 4 1 2 | 151 60 | (+) 11385 | 0.006890 |
| 3 1 3 1 | 8 4 1 2 | 151 60 | (-) 11385 | 0.008031 |
| 3 1 3 1 | 10 4 1 2 | 153 60 | (+) 11688 | -0.006974 |
| 3 1 3 1 | 10 4 1 2 | 153 60 | (-) 11688 | -0.008405 |
| 3 1 3 1 | 3 7 1 2 | 146 63 | (-) 10648 | -0.007227 |
| 3 1 3 1 | 7 7 1 2 | 150 63 | (+) 11238 | 0.007699 |
| 3 1 3 1 | 7 7 1 2 | 150 63 | (-) 11238 | 0.009303 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9329
Printed all single excitations greater than 0.197049
Printed all double excitations greater than 0.006845
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.2125 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8412 %
Double Excitation Contribution (+/-): 0.8700 % / 1.2888 %
||T1||/||T2|| : 6.7322
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 | | 0.507251 |
| 2 2 | 2 1 | 114 | | -0.390728 |
| 3 3 | 1 1 | 144 | | 0.506838 |
| 3 3 | 2 1 | 145 | | -0.390430 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 14 1 1 | 113 14 | (-) 6342 | -0.006634 |
| 2 1 2 1 | 1 2 1 2 | 113 58 | (-) 6386 | -0.006390 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | (+) 6391 | -0.013574 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | (-) 6391 | 0.015040 |
| 2 1 2 1 | 2 7 1 2 | 114 63 | (+) 6504 | 0.009171 |
| 2 1 2 1 | 2 7 1 2 | 114 63 | (-) 6504 | -0.010413 |
| 2 1 2 1 | 1 13 1 2 | 113 69 | (+) 6397 | -0.013073 |
| 2 1 2 1 | 1 13 1 2 | 113 69 | (-) 6397 | 0.014316 |
| 2 1 2 1 | 2 13 1 2 | 114 69 | (+) 6510 | 0.009301 |
| 2 1 2 1 | 2 13 1 2 | 114 69 | (-) 6510 | -0.009969 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | -0.009509 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | 0.010701 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | (+) 6513 | 0.006807 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | -0.007539 |
| 2 1 2 1 | 1 21 1 2 | 113 77 | (+) 6405 | -0.006104 |
| 2 1 2 1 | 1 21 1 2 | 113 77 | (-) 6405 | 0.006773 |
| 3 1 3 1 | 1 14 1 1 | 144 14 | (-) 10310 | -0.006628 |
| 3 1 3 1 | 1 2 1 2 | 144 58 | (-) 10354 | -0.006386 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | (+) 10359 | -0.013563 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | (-) 10359 | 0.015027 |
| 3 1 3 1 | 2 7 1 2 | 145 63 | (+) 10503 | 0.009163 |
| 3 1 3 1 | 2 7 1 2 | 145 63 | (-) 10503 | -0.010405 |
| 3 1 3 1 | 1 13 1 2 | 144 69 | (+) 10365 | -0.013063 |
| 3 1 3 1 | 1 13 1 2 | 144 69 | (-) 10365 | 0.014304 |
| 3 1 3 1 | 2 13 1 2 | 145 69 | (+) 10509 | 0.009294 |
| 3 1 3 1 | 2 13 1 2 | 145 69 | (-) 10509 | -0.009962 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | -0.009502 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | 0.010692 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | (+) 10512 | 0.006802 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | -0.007533 |
| 3 1 3 1 | 1 21 1 2 | 144 77 | (+) 10373 | -0.006099 |
| 3 1 3 1 | 1 21 1 2 | 144 77 | (-) 10373 | 0.006767 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.009972 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | 0.014464 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.017683 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.019740 |
| 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | -0.011809 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.005936 |
| 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | 0.012763 |
| 2 2 2 2 | 13 1 1 1 | 125 113 | (-) 7863 | -0.007957 |
| 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | 0.007115 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | -0.007413 |
| 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | -0.010698 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | 0.013633 |
| 2 2 2 2 | 8 2 1 1 | 120 114 | (-) 7254 | 0.008992 |
| 2 2 2 2 | 10 2 1 1 | 122 114 | (-) 7495 | -0.009534 |
| 2 2 2 2 | 13 2 1 1 | 125 114 | (-) 7864 | 0.006046 |
| 3 2 3 2 | 1 1 1 1 | 144 113 | (+) 10409 | -0.015842 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | 0.019536 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | (-) 10553 | 0.008883 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | 0.016199 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | 0.012779 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | 0.017649 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | 0.015176 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | -0.015580 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | -0.016580 |
| 3 2 3 2 | 8 1 1 1 | 151 113 | (+) 11438 | -0.008940 |
| 3 2 3 2 | 8 1 1 1 | 151 113 | (-) 11438 | -0.009538 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | (+) 11741 | 0.008688 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | (-) 11741 | 0.010090 |
| 3 2 3 2 | 13 1 1 1 | 156 113 | (-) 12203 | -0.006234 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | 0.019529 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | (-) 10410 | -0.008866 |
| 3 2 3 2 | 2 2 1 1 | 145 114 | (+) 10554 | -0.020519 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | -0.013479 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | -0.006478 |
| 3 2 3 2 | 4 2 1 1 | 147 114 | (+) 10845 | -0.015951 |
| 3 2 3 2 | 4 2 1 1 | 147 114 | (-) 10845 | -0.009152 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | 0.011288 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | 0.011245 |
| 3 2 3 2 | 8 2 1 1 | 151 114 | (+) 11439 | 0.008002 |
| 3 2 3 2 | 8 2 1 1 | 151 114 | (-) 11439 | 0.007351 |
| 3 2 3 2 | 10 2 1 1 | 153 114 | (+) 11742 | -0.006574 |
| 3 2 3 2 | 10 2 1 1 | 153 114 | (-) 11742 | -0.007478 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | 0.016189 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | -0.012765 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | -0.013474 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | 0.006466 |
| 3 2 3 2 | 3 3 1 1 | 146 115 | (+) 10700 | -0.008504 |
| 3 2 3 2 | 4 3 1 1 | 147 115 | (+) 10846 | -0.007284 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | 0.017638 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | -0.015160 |
| 3 2 3 2 | 2 4 1 1 | 145 116 | (+) 10556 | -0.015944 |
| 3 2 3 2 | 2 4 1 1 | 145 116 | (-) 10556 | 0.009138 |
| 3 2 3 2 | 3 4 1 1 | 146 116 | (+) 10701 | -0.007283 |
| 3 2 3 2 | 4 4 1 1 | 147 116 | (+) 10847 | -0.009885 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | -0.015568 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | 0.016566 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | 0.011280 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | -0.011235 |
| 3 2 3 2 | 1 8 1 1 | 144 120 | (+) 10416 | -0.008933 |
| 3 2 3 2 | 1 8 1 1 | 144 120 | (-) 10416 | 0.009530 |
| 3 2 3 2 | 2 8 1 1 | 145 120 | (+) 10560 | 0.007996 |
| 3 2 3 2 | 2 8 1 1 | 145 120 | (-) 10560 | -0.007344 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | (+) 10418 | 0.008681 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | (-) 10418 | -0.010082 |
| 3 2 3 2 | 2 10 1 1 | 145 122 | (+) 10562 | -0.006569 |
| 3 2 3 2 | 2 10 1 1 | 145 122 | (-) 10562 | 0.007472 |
| 3 2 3 2 | 1 13 1 1 | 144 125 | (-) 10421 | 0.006228 |
| 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | 0.009963 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | 0.014452 |
| 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | 0.017669 |
| 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | -0.019724 |
| 3 3 3 3 | 8 1 1 1 | 151 144 | (-) 11469 | -0.011799 |
| 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | 0.005931 |
| 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | 0.012753 |
| 3 3 3 3 | 13 1 1 1 | 156 144 | (-) 12234 | -0.007951 |
| 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | 0.007109 |
| 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | -0.007407 |
| 3 3 3 3 | 4 2 1 1 | 147 145 | (-) 10876 | -0.010689 |
| 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | 0.013622 |
| 3 3 3 3 | 8 2 1 1 | 151 145 | (-) 11470 | 0.008984 |
| 3 3 3 3 | 10 2 1 1 | 153 145 | (-) 11773 | -0.009526 |
| 3 3 3 3 | 13 2 1 1 | 156 145 | (-) 12235 | 0.006041 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9134
Printed all single excitations greater than 0.197829
Printed all double excitations greater than 0.005877
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= 0.356656
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.276139 7.514128
2 0.356645 9.704812
Converged root to diff. 0.000011 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -106.789479632646007
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5141 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9162 %
Double Excitation Contribution (+/-): 1.0344 % / 2.0494 %
||T1||/||T2|| : 5.6060
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 | | 0.744992 |
| 1 1 | 3 2 | 59 | | -0.520393 |
| 1 1 | 6 2 | 62 | | -0.215604 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 14 1 2 1 | 70 1 | (+) 2416 | -0.007801 |
| 1 1 1 1 | 1 8 2 1 | 57 8 | (-) 1604 | 0.009673 |
| 1 1 1 1 | 1 14 2 1 | 57 14 | (-) 1610 | -0.011035 |
| 1 1 1 1 | 3 14 2 1 | 59 14 | (-) 1725 | 0.007705 |
| 1 1 1 1 | 1 24 2 1 | 57 24 | (-) 1620 | -0.008719 |
| 1 1 1 1 | 2 1 2 2 | 58 57 | (-) 1710 | 0.007266 |
| 1 1 1 1 | 6 1 2 2 | 62 57 | (-) 1948 | -0.010144 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | -0.024725 |
| 1 1 1 1 | 9 1 2 2 | 65 57 | (-) 2137 | -0.008226 |
| 1 1 1 1 | 10 1 2 2 | 66 57 | (-) 2202 | -0.007258 |
| 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | -0.027004 |
| 1 1 1 1 | 16 1 2 2 | 72 57 | (-) 2613 | -0.020178 |
| 1 1 1 1 | 18 1 2 2 | 74 57 | (-) 2758 | 0.008081 |
| 1 1 1 1 | 21 1 2 2 | 77 57 | (-) 2983 | -0.014623 |
| 1 1 1 1 | 24 1 2 2 | 80 57 | (-) 3217 | 0.007569 |
| 1 1 1 1 | 25 1 2 2 | 81 57 | (-) 3297 | -0.007053 |
| 1 1 1 1 | 30 1 2 2 | 86 57 | (-) 3712 | -0.010479 |
| 1 1 1 1 | 6 3 2 2 | 62 59 | (-) 1950 | 0.007063 |
| 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | 0.016203 |
| 1 1 1 1 | 13 3 2 2 | 69 59 | (-) 2405 | 0.018205 |
| 1 1 1 1 | 16 3 2 2 | 72 59 | (-) 2615 | 0.013718 |
| 1 1 1 1 | 21 3 2 2 | 77 59 | (-) 2985 | 0.010439 |
| 1 1 1 1 | 30 3 2 2 | 86 59 | (-) 3714 | 0.007169 |
| 1 1 1 1 | 7 6 2 2 | 63 62 | (-) 2015 | 0.007975 |
| 1 1 1 1 | 13 6 2 2 | 69 62 | (-) 2408 | 0.007194 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (+) 6385 | -0.012249 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | -0.013966 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | (+) 6498 | 0.021901 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | 0.025204 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | 0.021404 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | 0.024010 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | (+) 6727 | 0.025651 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | (-) 6727 | 0.029647 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | (+) 7078 | -0.023005 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | (-) 7078 | -0.026926 |
| 2 1 2 1 | 8 1 1 2 | 120 57 | (+) 7197 | -0.015208 |
| 2 1 2 1 | 8 1 1 2 | 120 57 | (-) 7197 | -0.017734 |
| 2 1 2 1 | 10 1 1 2 | 122 57 | (+) 7438 | 0.013805 |
| 2 1 2 1 | 10 1 1 2 | 122 57 | (-) 7438 | 0.016385 |
| 2 1 2 1 | 13 1 1 2 | 125 57 | (+) 7807 | -0.008530 |
| 2 1 2 1 | 13 1 1 2 | 125 57 | (-) 7807 | -0.010361 |
| 2 1 2 1 | 15 1 1 2 | 127 57 | (+) 8058 | 0.007785 |
| 2 1 2 1 | 15 1 1 2 | 127 57 | (-) 8058 | 0.010161 |
| 2 1 2 1 | 1 3 1 2 | 113 59 | (+) 6387 | 0.007906 |
| 2 1 2 1 | 1 3 1 2 | 113 59 | (-) 6387 | 0.009535 |
| 2 1 2 1 | 2 3 1 2 | 114 59 | (+) 6500 | -0.014468 |
| 2 1 2 1 | 2 3 1 2 | 114 59 | (-) 6500 | -0.017518 |
| 2 1 2 1 | 3 3 1 2 | 115 59 | (+) 6614 | -0.013874 |
| 2 1 2 1 | 3 3 1 2 | 115 59 | (-) 6614 | -0.016003 |
| 2 1 2 1 | 4 3 1 2 | 116 59 | (+) 6729 | -0.017678 |
| 2 1 2 1 | 4 3 1 2 | 116 59 | (-) 6729 | -0.021085 |
| 2 1 2 1 | 7 3 1 2 | 119 59 | (+) 7080 | 0.015019 |
| 2 1 2 1 | 7 3 1 2 | 119 59 | (-) 7080 | 0.018003 |
| 2 1 2 1 | 8 3 1 2 | 120 59 | (+) 7199 | 0.011297 |
| 2 1 2 1 | 8 3 1 2 | 120 59 | (-) 7199 | 0.013224 |
| 2 1 2 1 | 10 3 1 2 | 122 59 | (+) 7440 | -0.009550 |
| 2 1 2 1 | 10 3 1 2 | 122 59 | (-) 7440 | -0.011447 |
| 2 1 2 1 | 13 3 1 2 | 125 59 | (-) 7809 | 0.007258 |
| 2 1 2 1 | 15 3 1 2 | 127 59 | (-) 8060 | -0.007193 |
| 2 1 2 1 | 2 6 1 2 | 114 62 | (-) 6503 | -0.007313 |
| 2 1 2 1 | 4 6 1 2 | 116 62 | (+) 6732 | -0.007354 |
| 2 1 2 1 | 4 6 1 2 | 116 62 | (-) 6732 | -0.009346 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (+) 10353 | -0.012249 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | -0.013966 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | (+) 10497 | 0.021901 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | 0.025204 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | 0.021404 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | 0.024010 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | (+) 10788 | 0.025651 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | (-) 10788 | 0.029647 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | (+) 11232 | -0.023005 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | (-) 11232 | -0.026926 |
| 3 1 3 1 | 8 1 1 2 | 151 57 | (+) 11382 | -0.015208 |
| 3 1 3 1 | 8 1 1 2 | 151 57 | (-) 11382 | -0.017734 |
| 3 1 3 1 | 10 1 1 2 | 153 57 | (+) 11685 | 0.013805 |
| 3 1 3 1 | 10 1 1 2 | 153 57 | (-) 11685 | 0.016385 |
| 3 1 3 1 | 13 1 1 2 | 156 57 | (+) 12147 | -0.008530 |
| 3 1 3 1 | 13 1 1 2 | 156 57 | (-) 12147 | -0.010361 |
| 3 1 3 1 | 15 1 1 2 | 158 57 | (+) 12460 | 0.007785 |
| 3 1 3 1 | 15 1 1 2 | 158 57 | (-) 12460 | 0.010161 |
| 3 1 3 1 | 1 3 1 2 | 144 59 | (+) 10355 | 0.007906 |
| 3 1 3 1 | 1 3 1 2 | 144 59 | (-) 10355 | 0.009535 |
| 3 1 3 1 | 2 3 1 2 | 145 59 | (+) 10499 | -0.014468 |
| 3 1 3 1 | 2 3 1 2 | 145 59 | (-) 10499 | -0.017518 |
| 3 1 3 1 | 3 3 1 2 | 146 59 | (+) 10644 | -0.013874 |
| 3 1 3 1 | 3 3 1 2 | 146 59 | (-) 10644 | -0.016003 |
| 3 1 3 1 | 4 3 1 2 | 147 59 | (+) 10790 | -0.017678 |
| 3 1 3 1 | 4 3 1 2 | 147 59 | (-) 10790 | -0.021085 |
| 3 1 3 1 | 7 3 1 2 | 150 59 | (+) 11234 | 0.015019 |
| 3 1 3 1 | 7 3 1 2 | 150 59 | (-) 11234 | 0.018003 |
| 3 1 3 1 | 8 3 1 2 | 151 59 | (+) 11384 | 0.011297 |
| 3 1 3 1 | 8 3 1 2 | 151 59 | (-) 11384 | 0.013224 |
| 3 1 3 1 | 10 3 1 2 | 153 59 | (+) 11687 | -0.009550 |
| 3 1 3 1 | 10 3 1 2 | 153 59 | (-) 11687 | -0.011447 |
| 3 1 3 1 | 13 3 1 2 | 156 59 | (-) 12149 | 0.007258 |
| 3 1 3 1 | 15 3 1 2 | 158 59 | (-) 12462 | -0.007193 |
| 3 1 3 1 | 2 6 1 2 | 145 62 | (-) 10502 | -0.007313 |
| 3 1 3 1 | 4 6 1 2 | 147 62 | (+) 10793 | -0.007354 |
| 3 1 3 1 | 4 6 1 2 | 147 62 | (-) 10793 | -0.009346 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9466
Printed all single excitations greater than 0.196892
Printed all double excitations greater than 0.007024
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7048 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0898 %
Double Excitation Contribution (+/-): 1.0156 % / 1.8946 %
||T1||/||T2|| : 5.7760
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 58 | | 0.789217 |
| 1 1 | 4 2 | 60 | | -0.395516 |
| 1 1 | 7 2 | 63 | | -0.263948 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 14 2 2 1 | 70 2 | (+) 2417 | -0.008074 |
| 1 1 1 1 | 2 8 2 1 | 58 8 | (-) 1661 | 0.009974 |
| 1 1 1 1 | 2 14 2 1 | 58 14 | (-) 1667 | -0.011432 |
| 1 1 1 1 | 2 24 2 1 | 58 24 | (-) 1677 | -0.009526 |
| 1 1 1 1 | 2 1 2 2 | 58 57 | (-) 1710 | 0.008758 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | -0.007630 |
| 1 1 1 1 | 3 2 2 2 | 59 58 | (-) 1769 | 0.007628 |
| 1 1 1 1 | 6 2 2 2 | 62 58 | (-) 1949 | -0.007838 |
| 1 1 1 1 | 7 2 2 2 | 63 58 | (-) 2011 | -0.025474 |
| 1 1 1 1 | 9 2 2 2 | 65 58 | (-) 2138 | -0.008041 |
| 1 1 1 1 | 10 2 2 2 | 66 58 | (-) 2203 | -0.008649 |
| 1 1 1 1 | 13 2 2 2 | 69 58 | (-) 2404 | -0.029099 |
| 1 1 1 1 | 16 2 2 2 | 72 58 | (-) 2614 | -0.022001 |
| 1 1 1 1 | 18 2 2 2 | 74 58 | (-) 2759 | 0.010836 |
| 1 1 1 1 | 21 2 2 2 | 77 58 | (-) 2984 | -0.014563 |
| 1 1 1 1 | 24 2 2 2 | 80 58 | (-) 3218 | 0.008768 |
| 1 1 1 1 | 30 2 2 2 | 86 58 | (-) 3713 | -0.011737 |
| 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | 0.006880 |
| 1 1 1 1 | 7 4 2 2 | 63 60 | (-) 2013 | 0.012000 |
| 1 1 1 1 | 13 4 2 2 | 69 60 | (-) 2406 | 0.013800 |
| 1 1 1 1 | 16 4 2 2 | 72 60 | (-) 2616 | 0.010501 |
| 1 1 1 1 | 21 4 2 2 | 77 60 | (-) 2986 | 0.007358 |
| 1 1 1 1 | 13 7 2 2 | 69 63 | (-) 2409 | 0.007930 |
| 1 1 1 1 | 16 7 2 2 | 72 63 | (-) 2619 | 0.007079 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | (+) 6727 | 0.006878 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | (-) 6727 | 0.007580 |
| 2 1 2 1 | 1 2 1 2 | 113 58 | (+) 6386 | -0.013206 |
| 2 1 2 1 | 1 2 1 2 | 113 58 | (-) 6386 | -0.013669 |
| 2 1 2 1 | 2 2 1 2 | 114 58 | (+) 6499 | 0.022658 |
| 2 1 2 1 | 2 2 1 2 | 114 58 | (-) 6499 | 0.024191 |
| 2 1 2 1 | 3 2 1 2 | 115 58 | (+) 6613 | 0.023230 |
| 2 1 2 1 | 3 2 1 2 | 115 58 | (-) 6613 | 0.025785 |
| 2 1 2 1 | 4 2 1 2 | 116 58 | (+) 6728 | 0.024694 |
| 2 1 2 1 | 4 2 1 2 | 116 58 | (-) 6728 | 0.027656 |
| 2 1 2 1 | 7 2 1 2 | 119 58 | (+) 7079 | -0.025695 |
| 2 1 2 1 | 7 2 1 2 | 119 58 | (-) 7079 | -0.029615 |
| 2 1 2 1 | 8 2 1 2 | 120 58 | (+) 7198 | -0.012780 |
| 2 1 2 1 | 8 2 1 2 | 120 58 | (-) 7198 | -0.015229 |
| 2 1 2 1 | 9 2 1 2 | 121 58 | (+) 7318 | 0.007279 |
| 2 1 2 1 | 9 2 1 2 | 121 58 | (-) 7318 | 0.007346 |
| 2 1 2 1 | 10 2 1 2 | 122 58 | (+) 7439 | 0.014335 |
| 2 1 2 1 | 10 2 1 2 | 122 58 | (-) 7439 | 0.016958 |
| 2 1 2 1 | 13 2 1 2 | 125 58 | (+) 7808 | -0.008831 |
| 2 1 2 1 | 13 2 1 2 | 125 58 | (-) 7808 | -0.010715 |
| 2 1 2 1 | 15 2 1 2 | 127 58 | (+) 8059 | 0.007816 |
| 2 1 2 1 | 15 2 1 2 | 127 58 | (-) 8059 | 0.010328 |
| 2 1 2 1 | 4 3 1 2 | 116 59 | (-) 6729 | -0.006828 |
| 2 1 2 1 | 2 4 1 2 | 114 60 | (+) 6501 | -0.010820 |
| 2 1 2 1 | 2 4 1 2 | 114 60 | (-) 6501 | -0.011857 |
| 2 1 2 1 | 3 4 1 2 | 115 60 | (+) 6615 | -0.009606 |
| 2 1 2 1 | 3 4 1 2 | 115 60 | (-) 6615 | -0.012294 |
| 2 1 2 1 | 4 4 1 2 | 116 60 | (+) 6730 | -0.012351 |
| 2 1 2 1 | 4 4 1 2 | 116 60 | (-) 6730 | -0.013860 |
| 2 1 2 1 | 7 4 1 2 | 119 60 | (+) 7081 | 0.011550 |
| 2 1 2 1 | 7 4 1 2 | 119 60 | (-) 7081 | 0.014232 |
| 2 1 2 1 | 8 4 1 2 | 120 60 | (+) 7200 | 0.006873 |
| 2 1 2 1 | 8 4 1 2 | 120 60 | (-) 7200 | 0.008012 |
| 2 1 2 1 | 10 4 1 2 | 122 60 | (+) 7441 | -0.006967 |
| 2 1 2 1 | 10 4 1 2 | 122 60 | (-) 7441 | -0.008396 |
| 2 1 2 1 | 3 7 1 2 | 115 63 | (-) 6618 | -0.007202 |
| 2 1 2 1 | 7 7 1 2 | 119 63 | (+) 7084 | 0.007682 |
| 2 1 2 1 | 7 7 1 2 | 119 63 | (-) 7084 | 0.009285 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | (+) 10788 | 0.006878 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | (-) 10788 | 0.007580 |
| 3 1 3 1 | 1 2 1 2 | 144 58 | (+) 10354 | -0.013206 |
| 3 1 3 1 | 1 2 1 2 | 144 58 | (-) 10354 | -0.013669 |
| 3 1 3 1 | 2 2 1 2 | 145 58 | (+) 10498 | 0.022659 |
| 3 1 3 1 | 2 2 1 2 | 145 58 | (-) 10498 | 0.024190 |
| 3 1 3 1 | 3 2 1 2 | 146 58 | (+) 10643 | 0.023230 |
| 3 1 3 1 | 3 2 1 2 | 146 58 | (-) 10643 | 0.025785 |
| 3 1 3 1 | 4 2 1 2 | 147 58 | (+) 10789 | 0.024694 |
| 3 1 3 1 | 4 2 1 2 | 147 58 | (-) 10789 | 0.027656 |
| 3 1 3 1 | 7 2 1 2 | 150 58 | (+) 11233 | -0.025695 |
| 3 1 3 1 | 7 2 1 2 | 150 58 | (-) 11233 | -0.029615 |
| 3 1 3 1 | 8 2 1 2 | 151 58 | (+) 11383 | -0.012780 |
| 3 1 3 1 | 8 2 1 2 | 151 58 | (-) 11383 | -0.015229 |
| 3 1 3 1 | 9 2 1 2 | 152 58 | (+) 11534 | 0.007279 |
| 3 1 3 1 | 9 2 1 2 | 152 58 | (-) 11534 | 0.007346 |
| 3 1 3 1 | 10 2 1 2 | 153 58 | (+) 11686 | 0.014335 |
| 3 1 3 1 | 10 2 1 2 | 153 58 | (-) 11686 | 0.016958 |
| 3 1 3 1 | 13 2 1 2 | 156 58 | (+) 12148 | -0.008831 |
| 3 1 3 1 | 13 2 1 2 | 156 58 | (-) 12148 | -0.010715 |
| 3 1 3 1 | 15 2 1 2 | 158 58 | (+) 12461 | 0.007816 |
| 3 1 3 1 | 15 2 1 2 | 158 58 | (-) 12461 | 0.010328 |
| 3 1 3 1 | 4 3 1 2 | 147 59 | (-) 10790 | -0.006828 |
| 3 1 3 1 | 2 4 1 2 | 145 60 | (+) 10500 | -0.010820 |
| 3 1 3 1 | 2 4 1 2 | 145 60 | (-) 10500 | -0.011857 |
| 3 1 3 1 | 3 4 1 2 | 146 60 | (+) 10645 | -0.009606 |
| 3 1 3 1 | 3 4 1 2 | 146 60 | (-) 10645 | -0.012294 |
| 3 1 3 1 | 4 4 1 2 | 147 60 | (+) 10791 | -0.012351 |
| 3 1 3 1 | 4 4 1 2 | 147 60 | (-) 10791 | -0.013860 |
| 3 1 3 1 | 7 4 1 2 | 150 60 | (+) 11235 | 0.011550 |
| 3 1 3 1 | 7 4 1 2 | 150 60 | (-) 11235 | 0.014232 |
| 3 1 3 1 | 8 4 1 2 | 151 60 | (+) 11385 | 0.006873 |
| 3 1 3 1 | 8 4 1 2 | 151 60 | (-) 11385 | 0.008013 |
| 3 1 3 1 | 10 4 1 2 | 153 60 | (+) 11688 | -0.006967 |
| 3 1 3 1 | 10 4 1 2 | 153 60 | (-) 11688 | -0.008396 |
| 3 1 3 1 | 3 7 1 2 | 146 63 | (-) 10648 | -0.007202 |
| 3 1 3 1 | 7 7 1 2 | 150 63 | (+) 11238 | 0.007682 |
| 3 1 3 1 | 7 7 1 2 | 150 63 | (-) 11238 | 0.009285 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9329
Printed all single excitations greater than 0.197068
Printed all double excitations greater than 0.006824
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.276139
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.276198 7.515734
Converged root to diff. -0.000059 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -106.869926783565944
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5157 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0067 %
Double Excitation Contribution (+/-): 0.9973 % / 1.9960 %
||T1||/||T2|| : 5.6928
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 | | 0.745240 |
| 1 1 | 3 2 | 59 | | -0.520622 |
| 1 1 | 6 2 | 62 | | -0.215682 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 14 1 2 1 | 70 1 | (+) 2416 | -0.007769 |
| 1 1 1 1 | 1 8 2 1 | 57 8 | (-) 1604 | 0.009611 |
| 1 1 1 1 | 1 14 2 1 | 57 14 | (-) 1610 | -0.010999 |
| 1 1 1 1 | 3 14 2 1 | 59 14 | (-) 1725 | 0.007682 |
| 1 1 1 1 | 1 24 2 1 | 57 24 | (-) 1620 | -0.008724 |
| 1 1 1 1 | 2 1 2 2 | 58 57 | (-) 1710 | 0.007042 |
| 1 1 1 1 | 6 1 2 2 | 62 57 | (-) 1948 | -0.009911 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | -0.024169 |
| 1 1 1 1 | 9 1 2 2 | 65 57 | (-) 2137 | -0.008106 |
| 1 1 1 1 | 10 1 2 2 | 66 57 | (-) 2202 | -0.007156 |
| 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | -0.026668 |
| 1 1 1 1 | 16 1 2 2 | 72 57 | (-) 2613 | -0.020047 |
| 1 1 1 1 | 18 1 2 2 | 74 57 | (-) 2758 | 0.008047 |
| 1 1 1 1 | 21 1 2 2 | 77 57 | (-) 2983 | -0.014564 |
| 1 1 1 1 | 24 1 2 2 | 80 57 | (-) 3217 | 0.007551 |
| 1 1 1 1 | 25 1 2 2 | 81 57 | (-) 3297 | -0.007041 |
| 1 1 1 1 | 30 1 2 2 | 86 57 | (-) 3712 | -0.010506 |
| 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | 0.015851 |
| 1 1 1 1 | 13 3 2 2 | 69 59 | (-) 2405 | 0.017990 |
| 1 1 1 1 | 16 3 2 2 | 72 59 | (-) 2615 | 0.013634 |
| 1 1 1 1 | 21 3 2 2 | 77 59 | (-) 2985 | 0.010398 |
| 1 1 1 1 | 30 3 2 2 | 86 59 | (-) 3714 | 0.007186 |
| 1 1 1 1 | 7 6 2 2 | 63 62 | (-) 2015 | 0.007809 |
| 1 1 1 1 | 13 6 2 2 | 69 62 | (-) 2408 | 0.007113 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (+) 6385 | -0.011812 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | -0.013546 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | (+) 6498 | 0.021227 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | 0.024552 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | 0.020842 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | 0.023468 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | (+) 6727 | 0.025074 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | (-) 6727 | 0.029085 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | (+) 7078 | -0.022674 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | (-) 7078 | -0.026600 |
| 2 1 2 1 | 8 1 1 2 | 120 57 | (+) 7197 | -0.014999 |
| 2 1 2 1 | 8 1 1 2 | 120 57 | (-) 7197 | -0.017529 |
| 2 1 2 1 | 10 1 1 2 | 122 57 | (+) 7438 | 0.013726 |
| 2 1 2 1 | 10 1 1 2 | 122 57 | (-) 7438 | 0.016310 |
| 2 1 2 1 | 13 1 1 2 | 125 57 | (+) 7807 | -0.008506 |
| 2 1 2 1 | 13 1 1 2 | 125 57 | (-) 7807 | -0.010338 |
| 2 1 2 1 | 15 1 1 2 | 127 57 | (+) 8058 | 0.007780 |
| 2 1 2 1 | 15 1 1 2 | 127 57 | (-) 8058 | 0.010153 |
| 2 1 2 1 | 1 3 1 2 | 113 59 | (+) 6387 | 0.007627 |
| 2 1 2 1 | 1 3 1 2 | 113 59 | (-) 6387 | 0.009262 |
| 2 1 2 1 | 2 3 1 2 | 114 59 | (+) 6500 | -0.014035 |
| 2 1 2 1 | 2 3 1 2 | 114 59 | (-) 6500 | -0.017096 |
| 2 1 2 1 | 3 3 1 2 | 115 59 | (+) 6614 | -0.013517 |
| 2 1 2 1 | 3 3 1 2 | 115 59 | (-) 6614 | -0.015658 |
| 2 1 2 1 | 4 3 1 2 | 116 59 | (+) 6729 | -0.017303 |
| 2 1 2 1 | 4 3 1 2 | 116 59 | (-) 6729 | -0.020720 |
| 2 1 2 1 | 7 3 1 2 | 119 59 | (+) 7080 | 0.014811 |
| 2 1 2 1 | 7 3 1 2 | 119 59 | (-) 7080 | 0.017798 |
| 2 1 2 1 | 8 3 1 2 | 120 59 | (+) 7199 | 0.011154 |
| 2 1 2 1 | 8 3 1 2 | 120 59 | (-) 7199 | 0.013085 |
| 2 1 2 1 | 10 3 1 2 | 122 59 | (+) 7440 | -0.009499 |
| 2 1 2 1 | 10 3 1 2 | 122 59 | (-) 7440 | -0.011397 |
| 2 1 2 1 | 13 3 1 2 | 125 59 | (-) 7809 | 0.007243 |
| 2 1 2 1 | 15 3 1 2 | 127 59 | (-) 8060 | -0.007187 |
| 2 1 2 1 | 2 6 1 2 | 114 62 | (-) 6503 | -0.007150 |
| 2 1 2 1 | 4 6 1 2 | 116 62 | (+) 6732 | -0.007204 |
| 2 1 2 1 | 4 6 1 2 | 116 62 | (-) 6732 | -0.009207 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (+) 10353 | -0.011812 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | -0.013546 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | (+) 10497 | 0.021227 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | 0.024552 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | 0.020842 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | 0.023468 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | (+) 10788 | 0.025074 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | (-) 10788 | 0.029085 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | (+) 11232 | -0.022674 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | (-) 11232 | -0.026600 |
| 3 1 3 1 | 8 1 1 2 | 151 57 | (+) 11382 | -0.014999 |
| 3 1 3 1 | 8 1 1 2 | 151 57 | (-) 11382 | -0.017529 |
| 3 1 3 1 | 10 1 1 2 | 153 57 | (+) 11685 | 0.013726 |
| 3 1 3 1 | 10 1 1 2 | 153 57 | (-) 11685 | 0.016310 |
| 3 1 3 1 | 13 1 1 2 | 156 57 | (+) 12147 | -0.008506 |
| 3 1 3 1 | 13 1 1 2 | 156 57 | (-) 12147 | -0.010338 |
| 3 1 3 1 | 15 1 1 2 | 158 57 | (+) 12460 | 0.007780 |
| 3 1 3 1 | 15 1 1 2 | 158 57 | (-) 12460 | 0.010153 |
| 3 1 3 1 | 1 3 1 2 | 144 59 | (+) 10355 | 0.007627 |
| 3 1 3 1 | 1 3 1 2 | 144 59 | (-) 10355 | 0.009262 |
| 3 1 3 1 | 2 3 1 2 | 145 59 | (+) 10499 | -0.014035 |
| 3 1 3 1 | 2 3 1 2 | 145 59 | (-) 10499 | -0.017096 |
| 3 1 3 1 | 3 3 1 2 | 146 59 | (+) 10644 | -0.013517 |
| 3 1 3 1 | 3 3 1 2 | 146 59 | (-) 10644 | -0.015658 |
| 3 1 3 1 | 4 3 1 2 | 147 59 | (+) 10790 | -0.017303 |
| 3 1 3 1 | 4 3 1 2 | 147 59 | (-) 10790 | -0.020720 |
| 3 1 3 1 | 7 3 1 2 | 150 59 | (+) 11234 | 0.014811 |
| 3 1 3 1 | 7 3 1 2 | 150 59 | (-) 11234 | 0.017798 |
| 3 1 3 1 | 8 3 1 2 | 151 59 | (+) 11384 | 0.011154 |
| 3 1 3 1 | 8 3 1 2 | 151 59 | (-) 11384 | 0.013085 |
| 3 1 3 1 | 10 3 1 2 | 153 59 | (+) 11687 | -0.009499 |
| 3 1 3 1 | 10 3 1 2 | 153 59 | (-) 11687 | -0.011397 |
| 3 1 3 1 | 13 3 1 2 | 156 59 | (-) 12149 | 0.007243 |
| 3 1 3 1 | 15 3 1 2 | 158 59 | (-) 12462 | -0.007187 |
| 3 1 3 1 | 2 6 1 2 | 145 62 | (-) 10502 | -0.007150 |
| 3 1 3 1 | 4 6 1 2 | 147 62 | (+) 10793 | -0.007204 |
| 3 1 3 1 | 4 6 1 2 | 147 62 | (-) 10793 | -0.009207 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9465
Printed all single excitations greater than 0.196984
Printed all double excitations greater than 0.006920
*******************************************************************************
--------------------------
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= 0.396495
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3143242850 8.5531988866
2 0.3501052999 9.5268498290
3 0.3960318043 10.7765735872
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.831800644195283
@@ 2 2 -106.796019629347043
@@ 2 3 -106.750093124890853
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5532 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4587 %
Double Excitation Contribution : 7.5413 %
||T1||/||T2|| : 3.5015
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 | | 0.739629 |
| 1 2 | 3 1 | 65 | | -0.502973 |
| 1 2 | 6 1 | 68 | | -0.205362 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 26 2 2 | 50 82 | 10904 | 0.064057 |
| 2 1 1 1 | 22 26 2 2 | 53 82 | 10907 | -0.059461 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9219
Printed all single excitations greater than 0.192311
Printed all double excitations greater than 0.054923
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5268 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3026 %
Double Excitation Contribution : 7.6974 %
||T1||/||T2|| : 3.4629
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 | | 0.756592 |
| 2 1 | 2 2 | 33 | | -0.510752 |
| 2 1 | 3 2 | 34 | | -0.207563 |
| 2 1 | 4 2 | 35 | | -0.195009 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 42 1 1 | 16 42 | 5510 | 0.057541 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | 5513 | -0.056588 |
| 2 1 1 1 | 16 42 2 1 | 47 42 | 5541 | 0.056576 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | 5544 | -0.055857 |
| 1 1 2 1 | 41 41 1 1 | 103 41 | 5463 | -0.055956 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.192148
Printed all double excitations greater than 0.055488
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7766 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8396 %
Double Excitation Contribution : 7.1604 %
||T1||/||T2|| : 3.6008
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 | | 0.797739 |
| 1 2 | 4 1 | 66 | | -0.388077 |
| 1 2 | 7 1 | 69 | | -0.219698 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 27 27 1 2 | 89 83 | 11077 | 0.056903 |
| 1 1 2 1 | 28 27 1 2 | 90 83 | 11078 | 0.061480 |
| 1 1 2 1 | 31 27 1 2 | 93 83 | 11081 | -0.066171 |
| 4 1 3 1 | 6 27 1 2 | 124 83 | 11112 | -0.055777 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9218
Printed all single excitations greater than 0.192707
Printed all double excitations greater than 0.053518
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= 0.396032
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.314323 8.553175
2 0.350104 9.526820
3 0.396031 10.776544
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 -106.750094210433531
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5532 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4587 %
Double Excitation Contribution : 7.5413 %
||T1||/||T2|| : 3.5015
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 | | 0.739630 |
| 1 2 | 3 1 | 65 | | -0.502973 |
| 1 2 | 6 1 | 68 | | -0.205362 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 26 2 2 | 50 82 | 10904 | 0.064057 |
| 2 1 1 1 | 22 26 2 2 | 53 82 | 10907 | -0.059461 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9219
Printed all single excitations greater than 0.192311
Printed all double excitations greater than 0.054923
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5268 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3026 %
Double Excitation Contribution : 7.6974 %
||T1||/||T2|| : 3.4629
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 | | 0.756592 |
| 2 1 | 2 2 | 33 | | -0.510752 |
| 2 1 | 3 2 | 34 | | -0.207563 |
| 2 1 | 4 2 | 35 | | -0.195009 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 42 1 1 | 16 42 | 5510 | 0.057541 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | 5513 | -0.056588 |
| 2 1 1 1 | 16 42 2 1 | 47 42 | 5541 | 0.056576 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | 5544 | -0.055857 |
| 1 1 2 1 | 41 41 1 1 | 103 41 | 5463 | -0.055956 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.192148
Printed all double excitations greater than 0.055488
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7765 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8396 %
Double Excitation Contribution : 7.1604 %
||T1||/||T2|| : 3.6008
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 | | 0.797739 |
| 1 2 | 4 1 | 66 | | -0.388077 |
| 1 2 | 7 1 | 69 | | -0.219698 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 27 27 1 2 | 89 83 | 11077 | 0.056903 |
| 1 1 2 1 | 28 27 1 2 | 90 83 | 11078 | 0.061480 |
| 1 1 2 1 | 31 27 1 2 | 93 83 | 11081 | -0.066171 |
| 4 1 3 1 | 6 27 1 2 | 124 83 | 11112 | -0.055777 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9218
Printed all single excitations greater than 0.192707
Printed all double excitations greater than 0.053518
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= 0.350104
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.314323 8.553159
2 0.350135 9.527656
Converged root to diff. -0.000031 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -106.795989991221703
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5532 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5527 %
Double Excitation Contribution : 7.4473 %
||T1||/||T2|| : 3.5253
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 | | 0.740053 |
| 1 2 | 3 1 | 65 | | -0.503202 |
| 1 2 | 6 1 | 68 | | -0.205426 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 26 2 2 | 50 82 | 10904 | 0.063592 |
| 2 1 1 1 | 22 26 2 2 | 53 82 | 10907 | -0.059184 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9223
Printed all single excitations greater than 0.192409
Printed all double excitations greater than 0.054580
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5277 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4109 %
Double Excitation Contribution : 7.5891 %
||T1||/||T2|| : 3.4895
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 | | 0.757148 |
| 2 1 | 2 2 | 33 | | -0.510948 |
| 2 1 | 3 2 | 34 | | -0.207674 |
| 2 1 | 4 2 | 35 | | -0.194989 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 42 1 1 | 16 42 | 5510 | 0.056927 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | 5513 | -0.056221 |
| 2 1 1 1 | 16 42 2 1 | 47 42 | 5541 | 0.055951 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | 5544 | -0.055485 |
| 1 1 2 1 | 41 41 1 1 | 103 41 | 5463 | -0.055586 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.192261
Printed all double excitations greater than 0.055097
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.314323
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.314323 8.553158
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -106.831802133958277
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5532 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6212 %
Double Excitation Contribution : 7.3788 %
||T1||/||T2|| : 3.5429
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 | | 0.740340 |
| 1 2 | 3 1 | 65 | | -0.503370 |
| 1 2 | 6 1 | 68 | | -0.205484 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 26 2 2 | 50 82 | 10904 | 0.063251 |
| 2 1 1 1 | 22 26 2 2 | 53 82 | 10907 | -0.058979 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9226
Printed all single excitations greater than 0.192480
Printed all double excitations greater than 0.054328
*******************************************************************************
--------------------------
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= 0.393849
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3115693242 8.4782325884
2 0.3483590520 9.4793320059
3 0.3937319068 10.7139901908
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.834555605043988
@@ 2 2 -106.797765877268347
@@ 2 3 -106.752393022462201
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4782 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4397 %
Double Excitation Contribution (+/-): 0.7106 % / 1.8497 %
||T1||/||T2|| : 6.1691
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 | | 0.745249 |
| 1 2 | 3 1 | 65 | | -0.514843 |
| 1 2 | 6 1 | 68 | | -0.211661 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 26 1 2 | 3 82 | (-) 10857 | 0.021073 |
| 2 1 1 1 | 6 26 1 2 | 6 82 | (-) 10860 | 0.015757 |
| 2 1 1 1 | 8 26 1 2 | 8 82 | (-) 10862 | -0.006714 |
| 2 1 1 1 | 11 26 1 2 | 11 82 | (-) 10865 | 0.010691 |
| 2 1 1 1 | 20 26 1 2 | 20 82 | (-) 10874 | 0.008117 |
| 2 1 1 1 | 16 26 2 2 | 47 82 | (-) 10901 | 0.013562 |
| 2 1 1 1 | 17 26 2 2 | 48 82 | (-) 10902 | -0.024790 |
| 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | -0.025063 |
| 2 1 1 1 | 19 26 2 2 | 50 82 | (-) 10904 | -0.030573 |
| 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | 0.029344 |
| 2 1 1 1 | 23 26 2 2 | 54 82 | (-) 10908 | 0.019506 |
| 2 1 1 1 | 24 26 2 2 | 55 82 | (-) 10909 | -0.007890 |
| 2 1 1 1 | 25 26 2 2 | 56 82 | (-) 10910 | -0.019139 |
| 2 1 1 1 | 28 26 2 2 | 59 82 | (-) 10913 | 0.011871 |
| 2 1 1 1 | 30 26 2 2 | 61 82 | (-) 10915 | -0.010667 |
| 2 1 1 1 | 28 28 1 2 | 28 84 | (-) 11150 | 0.007012 |
| 2 1 1 1 | 2 29 1 2 | 2 85 | (-) 11258 | 0.013150 |
| 2 1 1 1 | 5 29 1 2 | 5 85 | (-) 11261 | -0.008191 |
| 2 1 1 1 | 7 29 1 2 | 7 85 | (-) 11263 | 0.007448 |
| 2 1 1 1 | 24 29 1 2 | 24 85 | (+) 11280 | 0.007271 |
| 2 1 1 1 | 24 29 1 2 | 24 85 | (-) 11280 | -0.008794 |
| 2 1 1 1 | 25 29 1 2 | 25 85 | (+) 11281 | -0.013383 |
| 2 1 1 1 | 25 29 1 2 | 25 85 | (-) 11281 | 0.016166 |
| 2 1 1 1 | 26 29 1 2 | 26 85 | (+) 11282 | -0.012781 |
| 2 1 1 1 | 26 29 1 2 | 26 85 | (-) 11282 | 0.014822 |
| 2 1 1 1 | 27 29 1 2 | 27 85 | (+) 11283 | -0.016483 |
| 2 1 1 1 | 27 29 1 2 | 27 85 | (-) 11283 | 0.019578 |
| 2 1 1 1 | 30 29 1 2 | 30 85 | (+) 11286 | 0.013872 |
| 2 1 1 1 | 30 29 1 2 | 30 85 | (-) 11286 | -0.016449 |
| 2 1 1 1 | 31 29 1 2 | 31 85 | (+) 11287 | 0.010576 |
| 2 1 1 1 | 31 29 1 2 | 31 85 | (-) 11287 | -0.012377 |
| 2 1 1 1 | 2 29 2 2 | 33 85 | (+) 11289 | -0.008839 |
| 2 1 1 1 | 2 29 2 2 | 33 85 | (-) 11289 | 0.010690 |
| 2 1 1 1 | 5 29 2 2 | 36 85 | (-) 11292 | -0.006591 |
| 2 1 1 1 | 26 32 2 2 | 57 88 | (+) 11715 | 0.007272 |
| 2 1 1 1 | 11 33 1 2 | 11 89 | (-) 11803 | 0.006840 |
| 2 1 1 1 | 13 33 1 2 | 13 89 | (+) 11805 | -0.006765 |
| 2 1 1 1 | 13 33 1 2 | 13 89 | (-) 11805 | 0.008801 |
| 2 1 1 1 | 22 42 2 2 | 53 98 | (+) 13051 | -0.007707 |
| 2 1 1 1 | 24 45 2 2 | 55 101 | (+) 13455 | 0.013687 |
| 2 1 1 1 | 26 45 2 2 | 57 101 | (+) 13457 | -0.009033 |
| 1 1 2 1 | 14 25 1 2 | 76 81 | (-) 10796 | 0.008892 |
| 1 1 2 1 | 20 25 1 2 | 82 81 | (-) 10802 | -0.010127 |
| 1 1 2 1 | 30 25 1 2 | 92 81 | (-) 10812 | -0.006936 |
| 1 1 2 1 | 1 26 1 2 | 63 82 | (-) 10917 | -0.008331 |
| 1 1 2 1 | 16 26 1 2 | 78 82 | (+) 10932 | -0.011438 |
| 1 1 2 1 | 16 26 1 2 | 78 82 | (-) 10932 | 0.013028 |
| 1 1 2 1 | 17 26 1 2 | 79 82 | (+) 10933 | 0.020504 |
| 1 1 2 1 | 17 26 1 2 | 79 82 | (-) 10933 | -0.023479 |
| 1 1 2 1 | 18 26 1 2 | 80 82 | (+) 10934 | 0.020049 |
| 1 1 2 1 | 18 26 1 2 | 80 82 | (-) 10934 | -0.022528 |
| 1 1 2 1 | 19 26 1 2 | 81 82 | (+) 10935 | 0.024117 |
| 1 1 2 1 | 19 26 1 2 | 81 82 | (-) 10935 | -0.027719 |
| 1 1 2 1 | 22 26 1 2 | 84 82 | (+) 10938 | -0.021589 |
| 1 1 2 1 | 22 26 1 2 | 84 82 | (-) 10938 | 0.024947 |
| 1 1 2 1 | 23 26 1 2 | 85 82 | (+) 10939 | -0.014277 |
| 1 1 2 1 | 23 26 1 2 | 85 82 | (-) 10939 | 0.016636 |
| 1 1 2 1 | 25 26 1 2 | 87 82 | (+) 10941 | 0.012906 |
| 1 1 2 1 | 25 26 1 2 | 87 82 | (-) 10941 | -0.015437 |
| 1 1 2 1 | 28 26 1 2 | 90 82 | (+) 10944 | -0.007879 |
| 1 1 2 1 | 28 26 1 2 | 90 82 | (-) 10944 | 0.009483 |
| 1 1 2 1 | 30 26 1 2 | 92 82 | (+) 10946 | 0.007209 |
| 1 1 2 1 | 30 26 1 2 | 92 82 | (-) 10946 | -0.008580 |
| 1 1 2 1 | 28 27 1 2 | 90 83 | (-) 11078 | 0.006683 |
| 1 1 2 1 | 31 27 1 2 | 93 83 | (-) 11081 | -0.007320 |
| 1 1 2 1 | 15 28 1 2 | 77 84 | (-) 11199 | -0.014061 |
| 1 1 2 1 | 21 28 1 2 | 83 84 | (-) 11205 | -0.013927 |
| 1 1 2 1 | 24 28 1 2 | 86 84 | (-) 11208 | -0.010506 |
| 1 1 2 1 | 29 28 1 2 | 91 84 | (-) 11213 | -0.007678 |
| 1 1 2 1 | 54 32 1 2 | 116 88 | (-) 11774 | 0.008621 |
| 1 1 2 1 | 35 33 1 2 | 97 89 | (+) 11889 | 0.018879 |
| 1 1 2 1 | 37 33 1 2 | 99 89 | (+) 11891 | -0.011841 |
| 1 1 2 1 | 19 34 1 2 | 81 90 | (+) 12007 | 0.006996 |
| 1 1 2 1 | 7 41 1 2 | 69 97 | (+) 12933 | 0.018736 |
| 1 1 2 1 | 9 41 1 2 | 71 97 | (+) 12935 | -0.012250 |
| 4 1 3 1 | 8 25 1 2 | 126 81 | (-) 10846 | -0.007204 |
| 4 1 3 1 | 13 25 1 2 | 131 81 | (-) 10851 | 0.021711 |
| 4 1 3 1 | 6 27 1 2 | 124 83 | (-) 11112 | -0.006438 |
| 4 1 3 1 | 9 28 1 2 | 127 84 | (-) 11249 | -0.008896 |
| 4 1 3 1 | 10 28 1 2 | 128 84 | (-) 11250 | 0.016524 |
| 4 1 3 1 | 11 28 1 2 | 129 84 | (-) 11251 | 0.016485 |
| 4 1 3 1 | 12 28 1 2 | 130 84 | (-) 11252 | 0.020967 |
| 4 1 3 1 | 15 28 1 2 | 133 84 | (-) 11255 | -0.019410 |
| 4 1 3 1 | 16 28 1 2 | 134 84 | (-) 11256 | -0.014062 |
| 4 1 3 1 | 1 32 1 2 | 119 88 | (-) 11777 | -0.007187 |
| 4 1 3 1 | 2 32 1 2 | 120 88 | (-) 11778 | -0.006587 |
| 4 1 3 1 | 3 51 1 2 | 121 107 | (+) 14325 | 0.009542 |
| 4 1 3 1 | 5 51 1 2 | 123 107 | (+) 14327 | -0.006870 |
| 1 2 2 2 | 55 5 1 1 | 117 117 | (-) 15661 | -0.007432 |
| 1 2 2 2 | 17 7 1 1 | 79 119 | (+) 15891 | 0.006752 |
| 1 3 2 3 | 21 21 1 1 | 83 164 | (-) 21925 | -0.007432 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9404
Printed all single excitations greater than 0.197423
Printed all double excitations greater than 0.006400
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4793 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1574 %
Double Excitation Contribution (+/-): 0.8989 % / 1.9437 %
||T1||/||T2|| : 5.8463
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 | | 0.762604 |
| 2 1 | 2 2 | 33 | | -0.531901 |
| 2 1 | 3 2 | 34 | | -0.221553 |
| 2 1 | 4 2 | 35 | | -0.213255 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 11 41 2 1 | 42 41 | (+) 5402 | -0.006998 |
| 2 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | 0.009853 |
| 2 1 1 1 | 17 41 2 1 | 48 41 | (+) 5408 | 0.007918 |
| 2 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | -0.011133 |
| 2 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | -0.009034 |
| 2 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.013171 |
| 2 1 1 1 | 14 42 1 1 | 14 42 | (+) 5508 | 0.014449 |
| 2 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | -0.024227 |
| 2 1 1 1 | 15 42 1 1 | 15 42 | (+) 5509 | 0.020034 |
| 2 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | -0.024749 |
| 2 1 1 1 | 16 42 1 1 | 16 42 | (+) 5510 | 0.023117 |
| 2 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | -0.028386 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | (+) 5513 | -0.024497 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.028235 |
| 2 1 1 1 | 20 42 1 1 | 20 42 | (+) 5514 | -0.013705 |
| 2 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | 0.016262 |
| 2 1 1 1 | 22 42 1 1 | 22 42 | (+) 5516 | 0.014134 |
| 2 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | -0.016494 |
| 2 1 1 1 | 25 42 1 1 | 25 42 | (+) 5519 | -0.008764 |
| 2 1 1 1 | 25 42 1 1 | 25 42 | (-) 5519 | 0.010439 |
| 2 1 1 1 | 27 42 1 1 | 27 42 | (+) 5521 | 0.007872 |
| 2 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | -0.010151 |
| 2 1 1 1 | 13 42 2 1 | 44 42 | (+) 5538 | -0.013064 |
| 2 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.013967 |
| 2 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | 0.022806 |
| 2 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | -0.024723 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | 0.022822 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | -0.024910 |
| 2 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | 0.025563 |
| 2 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | -0.028482 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.024569 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.028112 |
| 2 1 1 1 | 20 42 2 1 | 51 42 | (+) 5545 | -0.013975 |
| 2 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | 0.016247 |
| 2 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | 0.013982 |
| 2 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | -0.016423 |
| 2 1 1 1 | 25 42 2 1 | 56 42 | (+) 5550 | -0.008614 |
| 2 1 1 1 | 25 42 2 1 | 56 42 | (-) 5550 | 0.010381 |
| 2 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | 0.007718 |
| 2 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | -0.010097 |
| 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.017345 |
| 2 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.018448 |
| 2 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | -0.013743 |
| 2 1 1 1 | 17 43 1 1 | 17 43 | (-) 5645 | -0.010150 |
| 2 1 1 1 | 26 43 1 1 | 26 43 | (-) 5654 | -0.007219 |
| 2 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | -0.007355 |
| 2 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.015538 |
| 2 1 1 1 | 24 43 2 1 | 55 43 | (+) 5683 | -0.009478 |
| 2 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | 0.015351 |
| 2 1 1 1 | 25 43 2 1 | 56 43 | (+) 5684 | -0.012976 |
| 2 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | 0.019642 |
| 2 1 1 1 | 28 43 2 1 | 59 43 | (+) 5687 | 0.015352 |
| 2 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.018069 |
| 2 1 1 1 | 29 43 2 1 | 60 43 | (+) 5688 | 0.010008 |
| 2 1 1 1 | 29 43 2 1 | 60 43 | (-) 5688 | -0.012192 |
| 2 1 1 1 | 31 43 2 1 | 62 43 | (+) 5690 | -0.009749 |
| 2 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | 0.011238 |
| 2 1 1 1 | 12 44 2 1 | 43 44 | (-) 5805 | -0.006783 |
| 2 1 1 1 | 18 44 2 1 | 49 44 | (-) 5811 | -0.007405 |
| 2 1 1 1 | 2 46 1 1 | 2 46 | (-) 6032 | 0.006960 |
| 2 1 1 1 | 2 46 2 1 | 33 46 | (-) 6063 | 0.007387 |
| 1 1 2 1 | 29 41 1 1 | 91 41 | (-) 5451 | 0.006869 |
| 1 1 2 1 | 30 41 1 1 | 92 41 | (-) 5452 | -0.009118 |
| 1 1 2 1 | 34 41 1 1 | 96 41 | (-) 5456 | 0.009076 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | 0.027076 |
| 1 1 2 1 | 37 41 1 1 | 99 41 | (-) 5459 | 0.007824 |
| 1 1 2 1 | 38 41 1 1 | 100 41 | (-) 5460 | 0.007878 |
| 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | 0.028202 |
| 1 1 2 1 | 44 41 1 1 | 106 41 | (-) 5466 | 0.020856 |
| 1 1 2 1 | 46 41 1 1 | 108 41 | (-) 5468 | -0.009338 |
| 1 1 2 1 | 49 41 1 1 | 111 41 | (-) 5471 | 0.014425 |
| 1 1 2 1 | 52 41 1 1 | 114 41 | (-) 5474 | -0.008151 |
| 1 1 2 1 | 26 42 1 1 | 88 42 | (-) 5582 | 0.007609 |
| 1 1 2 1 | 3 43 1 1 | 65 43 | (-) 5693 | -0.007151 |
| 1 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | 0.007030 |
| 1 1 2 1 | 22 43 1 1 | 84 43 | (+) 5712 | 0.008405 |
| 1 1 2 1 | 22 43 1 1 | 84 43 | (-) 5712 | -0.009139 |
| 1 1 2 1 | 23 43 1 1 | 85 43 | (+) 5713 | -0.015174 |
| 1 1 2 1 | 23 43 1 1 | 85 43 | (-) 5713 | 0.016620 |
| 1 1 2 1 | 24 43 1 1 | 86 43 | (+) 5714 | -0.014299 |
| 1 1 2 1 | 24 43 1 1 | 86 43 | (-) 5714 | 0.015892 |
| 1 1 2 1 | 25 43 1 1 | 87 43 | (+) 5715 | -0.017801 |
| 1 1 2 1 | 25 43 1 1 | 87 43 | (-) 5715 | 0.019836 |
| 1 1 2 1 | 28 43 1 1 | 90 43 | (+) 5718 | 0.015546 |
| 1 1 2 1 | 28 43 1 1 | 90 43 | (-) 5718 | -0.018081 |
| 1 1 2 1 | 29 43 1 1 | 91 43 | (+) 5719 | 0.010623 |
| 1 1 2 1 | 29 43 1 1 | 91 43 | (-) 5719 | -0.012099 |
| 1 1 2 1 | 31 43 1 1 | 93 43 | (+) 5721 | -0.009486 |
| 1 1 2 1 | 31 43 1 1 | 93 43 | (-) 5721 | 0.011152 |
| 1 1 2 1 | 34 43 1 1 | 96 43 | (-) 5724 | -0.007085 |
| 1 1 2 1 | 36 43 1 1 | 98 43 | (-) 5726 | 0.006987 |
| 1 1 2 1 | 37 44 1 1 | 99 44 | (-) 5861 | -0.007515 |
| 4 1 3 1 | 2 41 1 1 | 120 41 | (-) 5480 | 0.010872 |
| 4 1 3 1 | 12 44 1 1 | 130 44 | (-) 5892 | -0.007432 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.197137
Printed all double excitations greater than 0.006744
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7140 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4594 %
Double Excitation Contribution (+/-): 0.7218 % / 1.8188 %
||T1||/||T2|| : 6.1936
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 | | 0.204946 |
| 1 2 | 2 1 | 64 | | 0.792061 |
| 1 2 | 4 1 | 66 | | -0.410626 |
| 1 2 | 7 1 | 69 | | -0.240946 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 31 27 1 2 | 93 83 | (-) 11081 | 0.032168 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9471
Printed all single excitations greater than 0.197443
Printed all double excitations greater than 0.031878
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= 0.393732
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.311568 8.478204
2 0.348358 9.479300
3 0.393731 10.713963
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -106.752394032013385
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4782 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4397 %
Double Excitation Contribution (+/-): 0.7106 % / 1.8497 %
||T1||/||T2|| : 6.1691
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 | | 0.745249 |
| 1 2 | 3 1 | 65 | | -0.514843 |
| 1 2 | 6 1 | 68 | | -0.211661 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 26 1 2 | 3 82 | (-) 10857 | 0.021073 |
| 2 1 1 1 | 6 26 1 2 | 6 82 | (-) 10860 | 0.015757 |
| 2 1 1 1 | 8 26 1 2 | 8 82 | (-) 10862 | -0.006714 |
| 2 1 1 1 | 11 26 1 2 | 11 82 | (-) 10865 | 0.010691 |
| 2 1 1 1 | 20 26 1 2 | 20 82 | (-) 10874 | 0.008117 |
| 2 1 1 1 | 16 26 2 2 | 47 82 | (-) 10901 | 0.013562 |
| 2 1 1 1 | 17 26 2 2 | 48 82 | (-) 10902 | -0.024790 |
| 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | -0.025063 |
| 2 1 1 1 | 19 26 2 2 | 50 82 | (-) 10904 | -0.030573 |
| 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | 0.029344 |
| 2 1 1 1 | 23 26 2 2 | 54 82 | (-) 10908 | 0.019506 |
| 2 1 1 1 | 24 26 2 2 | 55 82 | (-) 10909 | -0.007890 |
| 2 1 1 1 | 25 26 2 2 | 56 82 | (-) 10910 | -0.019139 |
| 2 1 1 1 | 28 26 2 2 | 59 82 | (-) 10913 | 0.011871 |
| 2 1 1 1 | 30 26 2 2 | 61 82 | (-) 10915 | -0.010667 |
| 2 1 1 1 | 28 28 1 2 | 28 84 | (-) 11150 | 0.007012 |
| 2 1 1 1 | 2 29 1 2 | 2 85 | (-) 11258 | 0.013150 |
| 2 1 1 1 | 5 29 1 2 | 5 85 | (-) 11261 | -0.008191 |
| 2 1 1 1 | 7 29 1 2 | 7 85 | (-) 11263 | 0.007448 |
| 2 1 1 1 | 24 29 1 2 | 24 85 | (+) 11280 | 0.007271 |
| 2 1 1 1 | 24 29 1 2 | 24 85 | (-) 11280 | -0.008794 |
| 2 1 1 1 | 25 29 1 2 | 25 85 | (+) 11281 | -0.013383 |
| 2 1 1 1 | 25 29 1 2 | 25 85 | (-) 11281 | 0.016166 |
| 2 1 1 1 | 26 29 1 2 | 26 85 | (+) 11282 | -0.012781 |
| 2 1 1 1 | 26 29 1 2 | 26 85 | (-) 11282 | 0.014822 |
| 2 1 1 1 | 27 29 1 2 | 27 85 | (+) 11283 | -0.016483 |
| 2 1 1 1 | 27 29 1 2 | 27 85 | (-) 11283 | 0.019578 |
| 2 1 1 1 | 30 29 1 2 | 30 85 | (+) 11286 | 0.013872 |
| 2 1 1 1 | 30 29 1 2 | 30 85 | (-) 11286 | -0.016449 |
| 2 1 1 1 | 31 29 1 2 | 31 85 | (+) 11287 | 0.010576 |
| 2 1 1 1 | 31 29 1 2 | 31 85 | (-) 11287 | -0.012377 |
| 2 1 1 1 | 2 29 2 2 | 33 85 | (+) 11289 | -0.008839 |
| 2 1 1 1 | 2 29 2 2 | 33 85 | (-) 11289 | 0.010690 |
| 2 1 1 1 | 5 29 2 2 | 36 85 | (-) 11292 | -0.006591 |
| 2 1 1 1 | 26 32 2 2 | 57 88 | (+) 11715 | 0.007272 |
| 2 1 1 1 | 11 33 1 2 | 11 89 | (-) 11803 | 0.006840 |
| 2 1 1 1 | 13 33 1 2 | 13 89 | (+) 11805 | -0.006765 |
| 2 1 1 1 | 13 33 1 2 | 13 89 | (-) 11805 | 0.008801 |
| 2 1 1 1 | 22 42 2 2 | 53 98 | (+) 13051 | -0.007707 |
| 2 1 1 1 | 24 45 2 2 | 55 101 | (+) 13455 | 0.013687 |
| 2 1 1 1 | 26 45 2 2 | 57 101 | (+) 13457 | -0.009033 |
| 1 1 2 1 | 14 25 1 2 | 76 81 | (-) 10796 | 0.008892 |
| 1 1 2 1 | 20 25 1 2 | 82 81 | (-) 10802 | -0.010127 |
| 1 1 2 1 | 30 25 1 2 | 92 81 | (-) 10812 | -0.006936 |
| 1 1 2 1 | 1 26 1 2 | 63 82 | (-) 10917 | -0.008331 |
| 1 1 2 1 | 16 26 1 2 | 78 82 | (+) 10932 | -0.011438 |
| 1 1 2 1 | 16 26 1 2 | 78 82 | (-) 10932 | 0.013028 |
| 1 1 2 1 | 17 26 1 2 | 79 82 | (+) 10933 | 0.020504 |
| 1 1 2 1 | 17 26 1 2 | 79 82 | (-) 10933 | -0.023479 |
| 1 1 2 1 | 18 26 1 2 | 80 82 | (+) 10934 | 0.020049 |
| 1 1 2 1 | 18 26 1 2 | 80 82 | (-) 10934 | -0.022528 |
| 1 1 2 1 | 19 26 1 2 | 81 82 | (+) 10935 | 0.024117 |
| 1 1 2 1 | 19 26 1 2 | 81 82 | (-) 10935 | -0.027719 |
| 1 1 2 1 | 22 26 1 2 | 84 82 | (+) 10938 | -0.021589 |
| 1 1 2 1 | 22 26 1 2 | 84 82 | (-) 10938 | 0.024947 |
| 1 1 2 1 | 23 26 1 2 | 85 82 | (+) 10939 | -0.014277 |
| 1 1 2 1 | 23 26 1 2 | 85 82 | (-) 10939 | 0.016636 |
| 1 1 2 1 | 25 26 1 2 | 87 82 | (+) 10941 | 0.012906 |
| 1 1 2 1 | 25 26 1 2 | 87 82 | (-) 10941 | -0.015437 |
| 1 1 2 1 | 28 26 1 2 | 90 82 | (+) 10944 | -0.007879 |
| 1 1 2 1 | 28 26 1 2 | 90 82 | (-) 10944 | 0.009483 |
| 1 1 2 1 | 30 26 1 2 | 92 82 | (+) 10946 | 0.007209 |
| 1 1 2 1 | 30 26 1 2 | 92 82 | (-) 10946 | -0.008580 |
| 1 1 2 1 | 28 27 1 2 | 90 83 | (-) 11078 | 0.006683 |
| 1 1 2 1 | 31 27 1 2 | 93 83 | (-) 11081 | -0.007320 |
| 1 1 2 1 | 15 28 1 2 | 77 84 | (-) 11199 | -0.014061 |
| 1 1 2 1 | 21 28 1 2 | 83 84 | (-) 11205 | -0.013927 |
| 1 1 2 1 | 24 28 1 2 | 86 84 | (-) 11208 | -0.010506 |
| 1 1 2 1 | 29 28 1 2 | 91 84 | (-) 11213 | -0.007678 |
| 1 1 2 1 | 54 32 1 2 | 116 88 | (-) 11774 | 0.008621 |
| 1 1 2 1 | 35 33 1 2 | 97 89 | (+) 11889 | 0.018879 |
| 1 1 2 1 | 37 33 1 2 | 99 89 | (+) 11891 | -0.011841 |
| 1 1 2 1 | 19 34 1 2 | 81 90 | (+) 12007 | 0.006996 |
| 1 1 2 1 | 7 41 1 2 | 69 97 | (+) 12933 | 0.018736 |
| 1 1 2 1 | 9 41 1 2 | 71 97 | (+) 12935 | -0.012250 |
| 4 1 3 1 | 8 25 1 2 | 126 81 | (-) 10846 | -0.007204 |
| 4 1 3 1 | 13 25 1 2 | 131 81 | (-) 10851 | 0.021711 |
| 4 1 3 1 | 6 27 1 2 | 124 83 | (-) 11112 | -0.006438 |
| 4 1 3 1 | 9 28 1 2 | 127 84 | (-) 11249 | -0.008896 |
| 4 1 3 1 | 10 28 1 2 | 128 84 | (-) 11250 | 0.016524 |
| 4 1 3 1 | 11 28 1 2 | 129 84 | (-) 11251 | 0.016485 |
| 4 1 3 1 | 12 28 1 2 | 130 84 | (-) 11252 | 0.020967 |
| 4 1 3 1 | 15 28 1 2 | 133 84 | (-) 11255 | -0.019410 |
| 4 1 3 1 | 16 28 1 2 | 134 84 | (-) 11256 | -0.014062 |
| 4 1 3 1 | 1 32 1 2 | 119 88 | (-) 11777 | -0.007187 |
| 4 1 3 1 | 2 32 1 2 | 120 88 | (-) 11778 | -0.006587 |
| 4 1 3 1 | 3 51 1 2 | 121 107 | (+) 14325 | 0.009542 |
| 4 1 3 1 | 5 51 1 2 | 123 107 | (+) 14327 | -0.006870 |
| 1 2 2 2 | 55 5 1 1 | 117 117 | (-) 15661 | -0.007432 |
| 1 2 2 2 | 17 7 1 1 | 79 119 | (+) 15891 | 0.006752 |
| 1 3 2 3 | 21 21 1 1 | 83 164 | (-) 21925 | -0.007432 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9404
Printed all single excitations greater than 0.197423
Printed all double excitations greater than 0.006400
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4793 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1574 %
Double Excitation Contribution (+/-): 0.8989 % / 1.9437 %
||T1||/||T2|| : 5.8463
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 | | 0.762604 |
| 2 1 | 2 2 | 33 | | -0.531901 |
| 2 1 | 3 2 | 34 | | -0.221553 |
| 2 1 | 4 2 | 35 | | -0.213255 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 11 41 2 1 | 42 41 | (+) 5402 | -0.006998 |
| 2 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | 0.009853 |
| 2 1 1 1 | 17 41 2 1 | 48 41 | (+) 5408 | 0.007918 |
| 2 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | -0.011133 |
| 2 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | -0.009034 |
| 2 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.013171 |
| 2 1 1 1 | 14 42 1 1 | 14 42 | (+) 5508 | 0.014449 |
| 2 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | -0.024227 |
| 2 1 1 1 | 15 42 1 1 | 15 42 | (+) 5509 | 0.020034 |
| 2 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | -0.024749 |
| 2 1 1 1 | 16 42 1 1 | 16 42 | (+) 5510 | 0.023117 |
| 2 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | -0.028386 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | (+) 5513 | -0.024497 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.028235 |
| 2 1 1 1 | 20 42 1 1 | 20 42 | (+) 5514 | -0.013705 |
| 2 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | 0.016262 |
| 2 1 1 1 | 22 42 1 1 | 22 42 | (+) 5516 | 0.014134 |
| 2 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | -0.016494 |
| 2 1 1 1 | 25 42 1 1 | 25 42 | (+) 5519 | -0.008764 |
| 2 1 1 1 | 25 42 1 1 | 25 42 | (-) 5519 | 0.010439 |
| 2 1 1 1 | 27 42 1 1 | 27 42 | (+) 5521 | 0.007872 |
| 2 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | -0.010151 |
| 2 1 1 1 | 13 42 2 1 | 44 42 | (+) 5538 | -0.013064 |
| 2 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.013967 |
| 2 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | 0.022806 |
| 2 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | -0.024723 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | 0.022822 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | -0.024910 |
| 2 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | 0.025563 |
| 2 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | -0.028482 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.024569 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.028112 |
| 2 1 1 1 | 20 42 2 1 | 51 42 | (+) 5545 | -0.013975 |
| 2 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | 0.016247 |
| 2 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | 0.013982 |
| 2 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | -0.016423 |
| 2 1 1 1 | 25 42 2 1 | 56 42 | (+) 5550 | -0.008614 |
| 2 1 1 1 | 25 42 2 1 | 56 42 | (-) 5550 | 0.010381 |
| 2 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | 0.007718 |
| 2 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | -0.010097 |
| 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.017345 |
| 2 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.018448 |
| 2 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | -0.013743 |
| 2 1 1 1 | 17 43 1 1 | 17 43 | (-) 5645 | -0.010150 |
| 2 1 1 1 | 26 43 1 1 | 26 43 | (-) 5654 | -0.007219 |
| 2 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | -0.007355 |
| 2 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.015538 |
| 2 1 1 1 | 24 43 2 1 | 55 43 | (+) 5683 | -0.009478 |
| 2 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | 0.015351 |
| 2 1 1 1 | 25 43 2 1 | 56 43 | (+) 5684 | -0.012976 |
| 2 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | 0.019642 |
| 2 1 1 1 | 28 43 2 1 | 59 43 | (+) 5687 | 0.015352 |
| 2 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.018069 |
| 2 1 1 1 | 29 43 2 1 | 60 43 | (+) 5688 | 0.010008 |
| 2 1 1 1 | 29 43 2 1 | 60 43 | (-) 5688 | -0.012192 |
| 2 1 1 1 | 31 43 2 1 | 62 43 | (+) 5690 | -0.009749 |
| 2 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | 0.011238 |
| 2 1 1 1 | 12 44 2 1 | 43 44 | (-) 5805 | -0.006783 |
| 2 1 1 1 | 18 44 2 1 | 49 44 | (-) 5811 | -0.007405 |
| 2 1 1 1 | 2 46 1 1 | 2 46 | (-) 6032 | 0.006960 |
| 2 1 1 1 | 2 46 2 1 | 33 46 | (-) 6063 | 0.007387 |
| 1 1 2 1 | 29 41 1 1 | 91 41 | (-) 5451 | 0.006869 |
| 1 1 2 1 | 30 41 1 1 | 92 41 | (-) 5452 | -0.009118 |
| 1 1 2 1 | 34 41 1 1 | 96 41 | (-) 5456 | 0.009076 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | 0.027076 |
| 1 1 2 1 | 37 41 1 1 | 99 41 | (-) 5459 | 0.007824 |
| 1 1 2 1 | 38 41 1 1 | 100 41 | (-) 5460 | 0.007878 |
| 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | 0.028202 |
| 1 1 2 1 | 44 41 1 1 | 106 41 | (-) 5466 | 0.020856 |
| 1 1 2 1 | 46 41 1 1 | 108 41 | (-) 5468 | -0.009338 |
| 1 1 2 1 | 49 41 1 1 | 111 41 | (-) 5471 | 0.014425 |
| 1 1 2 1 | 52 41 1 1 | 114 41 | (-) 5474 | -0.008151 |
| 1 1 2 1 | 26 42 1 1 | 88 42 | (-) 5582 | 0.007609 |
| 1 1 2 1 | 3 43 1 1 | 65 43 | (-) 5693 | -0.007151 |
| 1 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | 0.007030 |
| 1 1 2 1 | 22 43 1 1 | 84 43 | (+) 5712 | 0.008405 |
| 1 1 2 1 | 22 43 1 1 | 84 43 | (-) 5712 | -0.009139 |
| 1 1 2 1 | 23 43 1 1 | 85 43 | (+) 5713 | -0.015174 |
| 1 1 2 1 | 23 43 1 1 | 85 43 | (-) 5713 | 0.016620 |
| 1 1 2 1 | 24 43 1 1 | 86 43 | (+) 5714 | -0.014299 |
| 1 1 2 1 | 24 43 1 1 | 86 43 | (-) 5714 | 0.015892 |
| 1 1 2 1 | 25 43 1 1 | 87 43 | (+) 5715 | -0.017801 |
| 1 1 2 1 | 25 43 1 1 | 87 43 | (-) 5715 | 0.019836 |
| 1 1 2 1 | 28 43 1 1 | 90 43 | (+) 5718 | 0.015546 |
| 1 1 2 1 | 28 43 1 1 | 90 43 | (-) 5718 | -0.018081 |
| 1 1 2 1 | 29 43 1 1 | 91 43 | (+) 5719 | 0.010623 |
| 1 1 2 1 | 29 43 1 1 | 91 43 | (-) 5719 | -0.012099 |
| 1 1 2 1 | 31 43 1 1 | 93 43 | (+) 5721 | -0.009486 |
| 1 1 2 1 | 31 43 1 1 | 93 43 | (-) 5721 | 0.011152 |
| 1 1 2 1 | 34 43 1 1 | 96 43 | (-) 5724 | -0.007085 |
| 1 1 2 1 | 36 43 1 1 | 98 43 | (-) 5726 | 0.006987 |
| 1 1 2 1 | 37 44 1 1 | 99 44 | (-) 5861 | -0.007515 |
| 4 1 3 1 | 2 41 1 1 | 120 41 | (-) 5480 | 0.010872 |
| 4 1 3 1 | 12 44 1 1 | 130 44 | (-) 5892 | -0.007432 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.197137
Printed all double excitations greater than 0.006744
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7140 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4594 %
Double Excitation Contribution (+/-): 0.7218 % / 1.8188 %
||T1||/||T2|| : 6.1936
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 | | 0.204945 |
| 1 2 | 2 1 | 64 | | 0.792061 |
| 1 2 | 4 1 | 66 | | -0.410626 |
| 1 2 | 7 1 | 69 | | -0.240946 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 31 27 1 2 | 93 83 | (-) 11081 | 0.032168 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9471
Printed all single excitations greater than 0.197443
Printed all double excitations greater than 0.031878
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= 0.348358
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.311541 8.477467
2 0.348367 9.479544
Converged root to diff. -0.000009 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -106.797758104314497
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4775 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4755 %
Double Excitation Contribution (+/-): 0.6986 % / 1.8259 %
||T1||/||T2|| : 6.2139
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 | | 0.745418 |
| 1 2 | 3 1 | 65 | | -0.514927 |
| 1 2 | 6 1 | 68 | | -0.211680 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 26 1 2 | 3 82 | (-) 10857 | 0.020915 |
| 2 1 1 1 | 6 26 1 2 | 6 82 | (-) 10860 | 0.015697 |
| 2 1 1 1 | 8 26 1 2 | 8 82 | (-) 10862 | -0.006691 |
| 2 1 1 1 | 11 26 1 2 | 11 82 | (-) 10865 | 0.010667 |
| 2 1 1 1 | 20 26 1 2 | 20 82 | (-) 10874 | 0.008132 |
| 2 1 1 1 | 16 26 2 2 | 47 82 | (-) 10901 | 0.013388 |
| 2 1 1 1 | 17 26 2 2 | 48 82 | (-) 10902 | -0.024520 |
| 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | -0.024827 |
| 2 1 1 1 | 19 26 2 2 | 50 82 | (-) 10904 | -0.030338 |
| 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | 0.029199 |
| 2 1 1 1 | 23 26 2 2 | 54 82 | (-) 10908 | 0.019421 |
| 2 1 1 1 | 24 26 2 2 | 55 82 | (-) 10909 | -0.007873 |
| 2 1 1 1 | 25 26 2 2 | 56 82 | (-) 10910 | -0.019106 |
| 2 1 1 1 | 28 26 2 2 | 59 82 | (-) 10913 | 0.011863 |
| 2 1 1 1 | 30 26 2 2 | 61 82 | (-) 10915 | -0.010667 |
| 2 1 1 1 | 28 28 1 2 | 28 84 | (-) 11150 | 0.007000 |
| 2 1 1 1 | 2 29 1 2 | 2 85 | (-) 11258 | 0.013126 |
| 2 1 1 1 | 5 29 1 2 | 5 85 | (-) 11261 | -0.008184 |
| 2 1 1 1 | 7 29 1 2 | 7 85 | (-) 11263 | 0.007447 |
| 2 1 1 1 | 24 29 1 2 | 24 85 | (+) 11280 | 0.007147 |
| 2 1 1 1 | 24 29 1 2 | 24 85 | (-) 11280 | -0.008668 |
| 2 1 1 1 | 25 29 1 2 | 25 85 | (+) 11281 | -0.013188 |
| 2 1 1 1 | 25 29 1 2 | 25 85 | (-) 11281 | 0.015969 |
| 2 1 1 1 | 26 29 1 2 | 26 85 | (+) 11282 | -0.012617 |
| 2 1 1 1 | 26 29 1 2 | 26 85 | (-) 11282 | 0.014658 |
| 2 1 1 1 | 27 29 1 2 | 27 85 | (+) 11283 | -0.016312 |
| 2 1 1 1 | 27 29 1 2 | 27 85 | (-) 11283 | 0.019409 |
| 2 1 1 1 | 30 29 1 2 | 30 85 | (+) 11286 | 0.013775 |
| 2 1 1 1 | 30 29 1 2 | 30 85 | (-) 11286 | -0.016352 |
| 2 1 1 1 | 31 29 1 2 | 31 85 | (+) 11287 | 0.010513 |
| 2 1 1 1 | 31 29 1 2 | 31 85 | (-) 11287 | -0.012314 |
| 2 1 1 1 | 2 29 2 2 | 33 85 | (+) 11289 | -0.008816 |
| 2 1 1 1 | 2 29 2 2 | 33 85 | (-) 11289 | 0.010666 |
| 2 1 1 1 | 5 29 2 2 | 36 85 | (-) 11292 | -0.006585 |
| 2 1 1 1 | 26 32 2 2 | 57 88 | (+) 11715 | 0.007150 |
| 2 1 1 1 | 11 33 1 2 | 11 89 | (-) 11803 | 0.006766 |
| 2 1 1 1 | 13 33 1 2 | 13 89 | (+) 11805 | -0.006701 |
| 2 1 1 1 | 13 33 1 2 | 13 89 | (-) 11805 | 0.008737 |
| 2 1 1 1 | 22 42 2 2 | 53 98 | (+) 13051 | -0.007691 |
| 2 1 1 1 | 24 45 2 2 | 55 101 | (+) 13455 | 0.013624 |
| 2 1 1 1 | 26 45 2 2 | 57 101 | (+) 13457 | -0.008992 |
| 1 1 2 1 | 14 25 1 2 | 76 81 | (-) 10796 | 0.008863 |
| 1 1 2 1 | 20 25 1 2 | 82 81 | (-) 10802 | -0.010111 |
| 1 1 2 1 | 30 25 1 2 | 92 81 | (-) 10812 | -0.006942 |
| 1 1 2 1 | 1 26 1 2 | 63 82 | (-) 10917 | -0.008345 |
| 1 1 2 1 | 16 26 1 2 | 78 82 | (+) 10932 | -0.011232 |
| 1 1 2 1 | 16 26 1 2 | 78 82 | (-) 10932 | 0.012827 |
| 1 1 2 1 | 17 26 1 2 | 79 82 | (+) 10933 | 0.020188 |
| 1 1 2 1 | 17 26 1 2 | 79 82 | (-) 10933 | -0.023170 |
| 1 1 2 1 | 18 26 1 2 | 80 82 | (+) 10934 | 0.019779 |
| 1 1 2 1 | 18 26 1 2 | 80 82 | (-) 10934 | -0.022264 |
| 1 1 2 1 | 19 26 1 2 | 81 82 | (+) 10935 | 0.023849 |
| 1 1 2 1 | 19 26 1 2 | 81 82 | (-) 10935 | -0.027457 |
| 1 1 2 1 | 22 26 1 2 | 84 82 | (+) 10938 | -0.021432 |
| 1 1 2 1 | 22 26 1 2 | 84 82 | (-) 10938 | 0.024792 |
| 1 1 2 1 | 23 26 1 2 | 85 82 | (+) 10939 | -0.014187 |
| 1 1 2 1 | 23 26 1 2 | 85 82 | (-) 10939 | 0.016545 |
| 1 1 2 1 | 25 26 1 2 | 87 82 | (+) 10941 | 0.012874 |
| 1 1 2 1 | 25 26 1 2 | 87 82 | (-) 10941 | -0.015404 |
| 1 1 2 1 | 28 26 1 2 | 90 82 | (+) 10944 | -0.007872 |
| 1 1 2 1 | 28 26 1 2 | 90 82 | (-) 10944 | 0.009476 |
| 1 1 2 1 | 30 26 1 2 | 92 82 | (+) 10946 | 0.007212 |
| 1 1 2 1 | 30 26 1 2 | 92 82 | (-) 10946 | -0.008582 |
| 1 1 2 1 | 28 27 1 2 | 90 83 | (-) 11078 | 0.006635 |
| 1 1 2 1 | 31 27 1 2 | 93 83 | (-) 11081 | -0.007287 |
| 1 1 2 1 | 15 28 1 2 | 77 84 | (-) 11199 | -0.013875 |
| 1 1 2 1 | 21 28 1 2 | 83 84 | (-) 11205 | -0.013828 |
| 1 1 2 1 | 24 28 1 2 | 86 84 | (-) 11208 | -0.010467 |
| 1 1 2 1 | 29 28 1 2 | 91 84 | (-) 11213 | -0.007660 |
| 1 1 2 1 | 54 32 1 2 | 116 88 | (-) 11774 | 0.008561 |
| 1 1 2 1 | 35 33 1 2 | 97 89 | (+) 11889 | 0.018582 |
| 1 1 2 1 | 37 33 1 2 | 99 89 | (+) 11891 | -0.011662 |
| 1 1 2 1 | 19 34 1 2 | 81 90 | (+) 12007 | 0.006967 |
| 1 1 2 1 | 7 41 1 2 | 69 97 | (+) 12933 | 0.018572 |
| 1 1 2 1 | 9 41 1 2 | 71 97 | (+) 12935 | -0.012147 |
| 4 1 3 1 | 8 25 1 2 | 126 81 | (-) 10846 | -0.007064 |
| 4 1 3 1 | 13 25 1 2 | 131 81 | (-) 10851 | 0.021409 |
| 4 1 3 1 | 6 27 1 2 | 124 83 | (-) 11112 | -0.006403 |
| 4 1 3 1 | 9 28 1 2 | 127 84 | (-) 11249 | -0.008786 |
| 4 1 3 1 | 10 28 1 2 | 128 84 | (-) 11250 | 0.016351 |
| 4 1 3 1 | 11 28 1 2 | 129 84 | (-) 11251 | 0.016334 |
| 4 1 3 1 | 12 28 1 2 | 130 84 | (-) 11252 | 0.020814 |
| 4 1 3 1 | 15 28 1 2 | 133 84 | (-) 11255 | -0.019317 |
| 4 1 3 1 | 16 28 1 2 | 134 84 | (-) 11256 | -0.014004 |
| 4 1 3 1 | 1 32 1 2 | 119 88 | (-) 11777 | -0.007155 |
| 4 1 3 1 | 2 32 1 2 | 120 88 | (-) 11778 | -0.006563 |
| 4 1 3 1 | 3 51 1 2 | 121 107 | (+) 14325 | 0.009518 |
| 4 1 3 1 | 5 51 1 2 | 123 107 | (+) 14327 | -0.006852 |
| 1 2 2 2 | 55 5 1 1 | 117 117 | (-) 15661 | -0.007428 |
| 1 2 2 2 | 17 7 1 1 | 79 119 | (+) 15891 | 0.006768 |
| 1 3 2 3 | 21 21 1 1 | 83 164 | (-) 21925 | -0.007428 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9404
Printed all single excitations greater than 0.197459
Printed all double excitations greater than 0.006355
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4795 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2017 %
Double Excitation Contribution (+/-): 0.8828 % / 1.9155 %
||T1||/||T2|| : 5.8937
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 | | 0.762877 |
| 2 1 | 2 2 | 33 | | -0.531912 |
| 2 1 | 3 2 | 34 | | -0.221672 |
| 2 1 | 4 2 | 35 | | -0.213199 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 11 41 2 1 | 42 41 | (+) 5402 | -0.006966 |
| 2 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | 0.009819 |
| 2 1 1 1 | 17 41 2 1 | 48 41 | (+) 5408 | 0.007902 |
| 2 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | -0.011116 |
| 2 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | -0.009041 |
| 2 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.012926 |
| 2 1 1 1 | 14 42 1 1 | 14 42 | (+) 5508 | 0.014211 |
| 2 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | -0.023860 |
| 2 1 1 1 | 15 42 1 1 | 15 42 | (+) 5509 | 0.019749 |
| 2 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | -0.024439 |
| 2 1 1 1 | 16 42 1 1 | 16 42 | (+) 5510 | 0.022833 |
| 2 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | -0.028075 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | (+) 5513 | -0.024307 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.028046 |
| 2 1 1 1 | 20 42 1 1 | 20 42 | (+) 5514 | -0.013604 |
| 2 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | 0.016155 |
| 2 1 1 1 | 22 42 1 1 | 22 42 | (+) 5516 | 0.014096 |
| 2 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | -0.016454 |
| 2 1 1 1 | 25 42 1 1 | 25 42 | (+) 5519 | -0.008755 |
| 2 1 1 1 | 25 42 1 1 | 25 42 | (-) 5519 | 0.010428 |
| 2 1 1 1 | 27 42 1 1 | 27 42 | (+) 5521 | 0.007874 |
| 2 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | -0.010150 |
| 2 1 1 1 | 13 42 2 1 | 44 42 | (+) 5538 | -0.012811 |
| 2 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.013730 |
| 2 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | 0.022419 |
| 2 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | -0.024355 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | 0.022493 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | -0.024597 |
| 2 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | 0.025238 |
| 2 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | -0.028168 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.024374 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.027922 |
| 2 1 1 1 | 20 42 2 1 | 51 42 | (+) 5545 | -0.013866 |
| 2 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | 0.016140 |
| 2 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | 0.013941 |
| 2 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | -0.016384 |
| 2 1 1 1 | 25 42 2 1 | 56 42 | (+) 5550 | -0.008604 |
| 2 1 1 1 | 25 42 2 1 | 56 42 | (-) 5550 | 0.010371 |
| 2 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | 0.007719 |
| 2 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | -0.010096 |
| 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.017145 |
| 2 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.018332 |
| 2 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | -0.013699 |
| 2 1 1 1 | 17 43 1 1 | 17 43 | (-) 5645 | -0.010129 |
| 2 1 1 1 | 26 43 1 1 | 26 43 | (-) 5654 | -0.007229 |
| 2 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | -0.007208 |
| 2 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.015327 |
| 2 1 1 1 | 24 43 2 1 | 55 43 | (+) 5683 | -0.009352 |
| 2 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | 0.015175 |
| 2 1 1 1 | 25 43 2 1 | 56 43 | (+) 5684 | -0.012841 |
| 2 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | 0.019461 |
| 2 1 1 1 | 28 43 2 1 | 59 43 | (+) 5687 | 0.015242 |
| 2 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.017959 |
| 2 1 1 1 | 29 43 2 1 | 60 43 | (+) 5688 | 0.009944 |
| 2 1 1 1 | 29 43 2 1 | 60 43 | (-) 5688 | -0.012121 |
| 2 1 1 1 | 31 43 2 1 | 62 43 | (+) 5690 | -0.009723 |
| 2 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | 0.011210 |
| 2 1 1 1 | 12 44 2 1 | 43 44 | (-) 5805 | -0.006731 |
| 2 1 1 1 | 18 44 2 1 | 49 44 | (-) 5811 | -0.007376 |
| 2 1 1 1 | 2 46 1 1 | 2 46 | (-) 6032 | 0.006923 |
| 2 1 1 1 | 2 46 2 1 | 33 46 | (-) 6063 | 0.007341 |
| 1 1 2 1 | 29 41 1 1 | 91 41 | (-) 5451 | 0.006727 |
| 1 1 2 1 | 30 41 1 1 | 92 41 | (-) 5452 | -0.008961 |
| 1 1 2 1 | 34 41 1 1 | 96 41 | (-) 5456 | 0.008973 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | 0.026738 |
| 1 1 2 1 | 37 41 1 1 | 99 41 | (-) 5459 | 0.007768 |
| 1 1 2 1 | 38 41 1 1 | 100 41 | (-) 5460 | 0.007821 |
| 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | 0.028011 |
| 1 1 2 1 | 44 41 1 1 | 106 41 | (-) 5466 | 0.020786 |
| 1 1 2 1 | 46 41 1 1 | 108 41 | (-) 5468 | -0.009316 |
| 1 1 2 1 | 49 41 1 1 | 111 41 | (-) 5471 | 0.014396 |
| 1 1 2 1 | 52 41 1 1 | 114 41 | (-) 5474 | -0.008142 |
| 1 1 2 1 | 26 42 1 1 | 88 42 | (-) 5582 | 0.007596 |
| 1 1 2 1 | 3 43 1 1 | 65 43 | (-) 5693 | -0.007141 |
| 1 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | 0.007025 |
| 1 1 2 1 | 22 43 1 1 | 84 43 | (+) 5712 | 0.008255 |
| 1 1 2 1 | 22 43 1 1 | 84 43 | (-) 5712 | -0.009001 |
| 1 1 2 1 | 23 43 1 1 | 85 43 | (+) 5713 | -0.014944 |
| 1 1 2 1 | 23 43 1 1 | 85 43 | (-) 5713 | 0.016405 |
| 1 1 2 1 | 24 43 1 1 | 86 43 | (+) 5714 | -0.014108 |
| 1 1 2 1 | 24 43 1 1 | 86 43 | (-) 5714 | 0.015710 |
| 1 1 2 1 | 25 43 1 1 | 87 43 | (+) 5715 | -0.017604 |
| 1 1 2 1 | 25 43 1 1 | 87 43 | (-) 5715 | 0.019648 |
| 1 1 2 1 | 28 43 1 1 | 90 43 | (+) 5718 | 0.015431 |
| 1 1 2 1 | 28 43 1 1 | 90 43 | (-) 5718 | -0.017968 |
| 1 1 2 1 | 29 43 1 1 | 91 43 | (+) 5719 | 0.010549 |
| 1 1 2 1 | 29 43 1 1 | 91 43 | (-) 5719 | -0.012027 |
| 1 1 2 1 | 31 43 1 1 | 93 43 | (+) 5721 | -0.009458 |
| 1 1 2 1 | 31 43 1 1 | 93 43 | (-) 5721 | 0.011124 |
| 1 1 2 1 | 34 43 1 1 | 96 43 | (-) 5724 | -0.007076 |
| 1 1 2 1 | 36 43 1 1 | 98 43 | (-) 5726 | 0.006983 |
| 1 1 2 1 | 37 44 1 1 | 99 44 | (-) 5861 | -0.007490 |
| 4 1 3 1 | 2 41 1 1 | 120 41 | (-) 5480 | 0.010893 |
| 4 1 3 1 | 12 44 1 1 | 130 44 | (-) 5892 | -0.007403 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.197182
Printed all double excitations greater than 0.006691
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.311541
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.311521 8.476930
Converged root to diff. 0.000020 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -106.834603489083889
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4769 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5031 %
Double Excitation Contribution (+/-): 0.6892 % / 1.8077 %
||T1||/||T2|| : 6.2490
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 | | 0.745518 |
| 1 2 | 3 1 | 65 | | -0.514987 |
| 1 2 | 6 1 | 68 | | -0.211705 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 26 1 2 | 3 82 | (-) 10857 | 0.020791 |
| 2 1 1 1 | 6 26 1 2 | 6 82 | (-) 10860 | 0.015649 |
| 2 1 1 1 | 8 26 1 2 | 8 82 | (-) 10862 | -0.006675 |
| 2 1 1 1 | 11 26 1 2 | 11 82 | (-) 10865 | 0.010648 |
| 2 1 1 1 | 20 26 1 2 | 20 82 | (-) 10874 | 0.008142 |
| 2 1 1 1 | 16 26 2 2 | 47 82 | (-) 10901 | 0.013256 |
| 2 1 1 1 | 17 26 2 2 | 48 82 | (-) 10902 | -0.024312 |
| 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | -0.024646 |
| 2 1 1 1 | 19 26 2 2 | 50 82 | (-) 10904 | -0.030155 |
| 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | 0.029087 |
| 2 1 1 1 | 23 26 2 2 | 54 82 | (-) 10908 | 0.019354 |
| 2 1 1 1 | 24 26 2 2 | 55 82 | (-) 10909 | -0.007858 |
| 2 1 1 1 | 25 26 2 2 | 56 82 | (-) 10910 | -0.019079 |
| 2 1 1 1 | 28 26 2 2 | 59 82 | (-) 10913 | 0.011855 |
| 2 1 1 1 | 30 26 2 2 | 61 82 | (-) 10915 | -0.010666 |
| 2 1 1 1 | 28 28 1 2 | 28 84 | (-) 11150 | 0.006991 |
| 2 1 1 1 | 2 29 1 2 | 2 85 | (-) 11258 | 0.013108 |
| 2 1 1 1 | 5 29 1 2 | 5 85 | (-) 11261 | -0.008178 |
| 2 1 1 1 | 7 29 1 2 | 7 85 | (-) 11263 | 0.007445 |
| 2 1 1 1 | 24 29 1 2 | 24 85 | (+) 11280 | 0.007047 |
| 2 1 1 1 | 24 29 1 2 | 24 85 | (-) 11280 | -0.008570 |
| 2 1 1 1 | 25 29 1 2 | 25 85 | (+) 11281 | -0.013032 |
| 2 1 1 1 | 25 29 1 2 | 25 85 | (-) 11281 | 0.015818 |
| 2 1 1 1 | 26 29 1 2 | 26 85 | (+) 11282 | -0.012486 |
| 2 1 1 1 | 26 29 1 2 | 26 85 | (-) 11282 | 0.014532 |
| 2 1 1 1 | 27 29 1 2 | 27 85 | (+) 11283 | -0.016176 |
| 2 1 1 1 | 27 29 1 2 | 27 85 | (-) 11283 | 0.019278 |
| 2 1 1 1 | 30 29 1 2 | 30 85 | (+) 11286 | 0.013698 |
| 2 1 1 1 | 30 29 1 2 | 30 85 | (-) 11286 | -0.016277 |
| 2 1 1 1 | 31 29 1 2 | 31 85 | (+) 11287 | 0.010462 |
| 2 1 1 1 | 31 29 1 2 | 31 85 | (-) 11287 | -0.012264 |
| 2 1 1 1 | 2 29 2 2 | 33 85 | (+) 11289 | -0.008797 |
| 2 1 1 1 | 2 29 2 2 | 33 85 | (-) 11289 | 0.010647 |
| 2 1 1 1 | 5 29 2 2 | 36 85 | (-) 11292 | -0.006579 |
| 2 1 1 1 | 26 32 2 2 | 57 88 | (+) 11715 | 0.007056 |
| 2 1 1 1 | 11 33 1 2 | 11 89 | (-) 11803 | 0.006708 |
| 2 1 1 1 | 13 33 1 2 | 13 89 | (+) 11805 | -0.006649 |
| 2 1 1 1 | 13 33 1 2 | 13 89 | (-) 11805 | 0.008688 |
| 2 1 1 1 | 22 42 2 2 | 53 98 | (+) 13051 | -0.007678 |
| 2 1 1 1 | 24 45 2 2 | 55 101 | (+) 13455 | 0.013575 |
| 2 1 1 1 | 26 45 2 2 | 57 101 | (+) 13457 | -0.008961 |
| 1 1 2 1 | 14 25 1 2 | 76 81 | (-) 10796 | 0.008840 |
| 1 1 2 1 | 20 25 1 2 | 82 81 | (-) 10802 | -0.010098 |
| 1 1 2 1 | 30 25 1 2 | 92 81 | (-) 10812 | -0.006945 |
| 1 1 2 1 | 1 26 1 2 | 63 82 | (-) 10917 | -0.008354 |
| 1 1 2 1 | 16 26 1 2 | 78 82 | (+) 10932 | -0.011072 |
| 1 1 2 1 | 16 26 1 2 | 78 82 | (-) 10932 | 0.012674 |
| 1 1 2 1 | 17 26 1 2 | 79 82 | (+) 10933 | 0.019941 |
| 1 1 2 1 | 17 26 1 2 | 79 82 | (-) 10933 | -0.022934 |
| 1 1 2 1 | 18 26 1 2 | 80 82 | (+) 10934 | 0.019569 |
| 1 1 2 1 | 18 26 1 2 | 80 82 | (-) 10934 | -0.022063 |
| 1 1 2 1 | 19 26 1 2 | 81 82 | (+) 10935 | 0.023638 |
| 1 1 2 1 | 19 26 1 2 | 81 82 | (-) 10935 | -0.027255 |
| 1 1 2 1 | 22 26 1 2 | 84 82 | (+) 10938 | -0.021307 |
| 1 1 2 1 | 22 26 1 2 | 84 82 | (-) 10938 | 0.024671 |
| 1 1 2 1 | 23 26 1 2 | 85 82 | (+) 10939 | -0.014111 |
| 1 1 2 1 | 23 26 1 2 | 85 82 | (-) 10939 | 0.016472 |
| 1 1 2 1 | 25 26 1 2 | 87 82 | (+) 10941 | 0.012845 |
| 1 1 2 1 | 25 26 1 2 | 87 82 | (-) 10941 | -0.015376 |
| 1 1 2 1 | 28 26 1 2 | 90 82 | (+) 10944 | -0.007863 |
| 1 1 2 1 | 28 26 1 2 | 90 82 | (-) 10944 | 0.009467 |
| 1 1 2 1 | 30 26 1 2 | 92 82 | (+) 10946 | 0.007210 |
| 1 1 2 1 | 30 26 1 2 | 92 82 | (-) 10946 | -0.008581 |
| 1 1 2 1 | 28 27 1 2 | 90 83 | (-) 11078 | 0.006598 |
| 1 1 2 1 | 31 27 1 2 | 93 83 | (-) 11081 | -0.007262 |
| 1 1 2 1 | 15 28 1 2 | 77 84 | (-) 11199 | -0.013728 |
| 1 1 2 1 | 21 28 1 2 | 83 84 | (-) 11205 | -0.013750 |
| 1 1 2 1 | 24 28 1 2 | 86 84 | (-) 11208 | -0.010438 |
| 1 1 2 1 | 29 28 1 2 | 91 84 | (-) 11213 | -0.007646 |
| 1 1 2 1 | 54 32 1 2 | 116 88 | (-) 11774 | 0.008515 |
| 1 1 2 1 | 35 33 1 2 | 97 89 | (+) 11889 | 0.018353 |
| 1 1 2 1 | 37 33 1 2 | 99 89 | (+) 11891 | -0.011521 |
| 1 1 2 1 | 19 34 1 2 | 81 90 | (+) 12007 | 0.006944 |
| 1 1 2 1 | 7 41 1 2 | 69 97 | (+) 12933 | 0.018445 |
| 1 1 2 1 | 9 41 1 2 | 71 97 | (+) 12935 | -0.012067 |
| 4 1 3 1 | 8 25 1 2 | 126 81 | (-) 10846 | -0.006953 |
| 4 1 3 1 | 13 25 1 2 | 131 81 | (-) 10851 | 0.021174 |
| 4 1 3 1 | 6 27 1 2 | 124 83 | (-) 11112 | -0.006377 |
| 4 1 3 1 | 9 28 1 2 | 127 84 | (-) 11249 | -0.008702 |
| 4 1 3 1 | 10 28 1 2 | 128 84 | (-) 11250 | 0.016218 |
| 4 1 3 1 | 11 28 1 2 | 129 84 | (-) 11251 | 0.016220 |
| 4 1 3 1 | 12 28 1 2 | 130 84 | (-) 11252 | 0.020696 |
| 4 1 3 1 | 15 28 1 2 | 133 84 | (-) 11255 | -0.019246 |
| 4 1 3 1 | 16 28 1 2 | 134 84 | (-) 11256 | -0.013959 |
| 4 1 3 1 | 1 32 1 2 | 119 88 | (-) 11777 | -0.007131 |
| 4 1 3 1 | 2 32 1 2 | 120 88 | (-) 11778 | -0.006544 |
| 4 1 3 1 | 3 51 1 2 | 121 107 | (+) 14325 | 0.009499 |
| 4 1 3 1 | 5 51 1 2 | 123 107 | (+) 14327 | -0.006838 |
| 1 2 2 2 | 55 5 1 1 | 117 117 | (-) 15661 | -0.007423 |
| 1 2 2 2 | 17 7 1 1 | 79 119 | (+) 15891 | 0.006778 |
| 1 3 2 3 | 21 21 1 1 | 83 164 | (-) 21925 | -0.007423 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9404
Printed all single excitations greater than 0.197487
Printed all double excitations greater than 0.006321
*******************************************************************************
--------------------------
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= 0.396495
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3143242850 8.5531988866
2 0.3501052999 9.5268498290
3 0.3960318043 10.7765735872
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.831800644195283
@@ 3 2 -106.796019629347043
@@ 3 3 -106.750093124890867
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5532 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4587 %
Double Excitation Contribution : 7.5413 %
||T1||/||T2|| : 3.5015
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 | | 0.739629 |
| 1 3 | 3 1 | 81 | | -0.502973 |
| 1 3 | 6 1 | 84 | | -0.205362 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 47 2 2 | 51 103 | 13719 | 0.064057 |
| 3 1 1 1 | 23 47 2 2 | 54 103 | 13722 | -0.059461 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9219
Printed all single excitations greater than 0.192311
Printed all double excitations greater than 0.054923
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5268 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3026 %
Double Excitation Contribution : 7.6974 %
||T1||/||T2|| : 3.4629
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 | | 0.756592 |
| 3 1 | 2 2 | 33 | | -0.510752 |
| 3 1 | 3 2 | 34 | | -0.207563 |
| 3 1 | 4 2 | 35 | | -0.195009 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 16 42 1 1 | 16 42 | 5510 | 0.056576 |
| 3 1 1 1 | 19 42 1 1 | 19 42 | 5513 | -0.055857 |
| 3 1 1 1 | 16 42 2 1 | 47 42 | 5541 | 0.057541 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | 5544 | -0.056588 |
| 1 1 3 1 | 25 41 1 1 | 103 41 | 5463 | -0.055956 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.192148
Printed all double excitations greater than 0.055488
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7766 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8396 %
Double Excitation Contribution : 7.1604 %
||T1||/||T2|| : 3.6008
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 | | 0.797739 |
| 1 3 | 4 1 | 82 | | -0.388077 |
| 1 3 | 7 1 | 85 | | -0.219698 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 48 1 2 | 63 104 | 13865 | -0.055777 |
| 1 1 3 1 | 12 48 1 2 | 90 104 | 13892 | 0.056903 |
| 1 1 3 1 | 13 48 1 2 | 91 104 | 13893 | 0.061480 |
| 1 1 3 1 | 16 48 1 2 | 94 104 | 13896 | -0.066171 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9218
Printed all single excitations greater than 0.192707
Printed all double excitations greater than 0.053518
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= 0.396032
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.314323 8.553175
2 0.350104 9.526820
3 0.396031 10.776544
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 -106.750094210433531
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5532 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4587 %
Double Excitation Contribution : 7.5413 %
||T1||/||T2|| : 3.5015
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 | | 0.739630 |
| 1 3 | 3 1 | 81 | | -0.502973 |
| 1 3 | 6 1 | 84 | | -0.205362 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 47 2 2 | 51 103 | 13719 | 0.064057 |
| 3 1 1 1 | 23 47 2 2 | 54 103 | 13722 | -0.059461 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9219
Printed all single excitations greater than 0.192311
Printed all double excitations greater than 0.054923
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5268 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3026 %
Double Excitation Contribution : 7.6974 %
||T1||/||T2|| : 3.4629
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 | | 0.756592 |
| 3 1 | 2 2 | 33 | | -0.510752 |
| 3 1 | 3 2 | 34 | | -0.207563 |
| 3 1 | 4 2 | 35 | | -0.195009 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 16 42 1 1 | 16 42 | 5510 | 0.056576 |
| 3 1 1 1 | 19 42 1 1 | 19 42 | 5513 | -0.055857 |
| 3 1 1 1 | 16 42 2 1 | 47 42 | 5541 | 0.057541 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | 5544 | -0.056588 |
| 1 1 3 1 | 25 41 1 1 | 103 41 | 5463 | -0.055956 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.192148
Printed all double excitations greater than 0.055488
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7765 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8396 %
Double Excitation Contribution : 7.1604 %
||T1||/||T2|| : 3.6008
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 | | 0.797739 |
| 1 3 | 4 1 | 82 | | -0.388077 |
| 1 3 | 7 1 | 85 | | -0.219698 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 48 1 2 | 63 104 | 13865 | -0.055777 |
| 1 1 3 1 | 12 48 1 2 | 90 104 | 13892 | 0.056903 |
| 1 1 3 1 | 13 48 1 2 | 91 104 | 13893 | 0.061480 |
| 1 1 3 1 | 16 48 1 2 | 94 104 | 13896 | -0.066171 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9218
Printed all single excitations greater than 0.192707
Printed all double excitations greater than 0.053518
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= 0.350104
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.314323 8.553159
2 0.350135 9.527656
Converged root to diff. -0.000031 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -106.795989991221703
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5532 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5527 %
Double Excitation Contribution : 7.4473 %
||T1||/||T2|| : 3.5253
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 | | 0.740053 |
| 1 3 | 3 1 | 81 | | -0.503202 |
| 1 3 | 6 1 | 84 | | -0.205426 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 47 2 2 | 51 103 | 13719 | 0.063592 |
| 3 1 1 1 | 23 47 2 2 | 54 103 | 13722 | -0.059184 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9223
Printed all single excitations greater than 0.192409
Printed all double excitations greater than 0.054580
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5277 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4109 %
Double Excitation Contribution : 7.5891 %
||T1||/||T2|| : 3.4895
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 | | 0.757148 |
| 3 1 | 2 2 | 33 | | -0.510948 |
| 3 1 | 3 2 | 34 | | -0.207674 |
| 3 1 | 4 2 | 35 | | -0.194989 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 16 42 1 1 | 16 42 | 5510 | 0.055951 |
| 3 1 1 1 | 19 42 1 1 | 19 42 | 5513 | -0.055485 |
| 3 1 1 1 | 16 42 2 1 | 47 42 | 5541 | 0.056927 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | 5544 | -0.056221 |
| 1 1 3 1 | 25 41 1 1 | 103 41 | 5463 | -0.055586 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.192261
Printed all double excitations greater than 0.055097
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.314323
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.314323 8.553158
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -106.831802133958291
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5532 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6212 %
Double Excitation Contribution : 7.3788 %
||T1||/||T2|| : 3.5429
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 | | 0.740340 |
| 1 3 | 3 1 | 81 | | -0.503370 |
| 1 3 | 6 1 | 84 | | -0.205484 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 47 2 2 | 51 103 | 13719 | 0.063251 |
| 3 1 1 1 | 23 47 2 2 | 54 103 | 13722 | -0.058979 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9226
Printed all single excitations greater than 0.192480
Printed all double excitations greater than 0.054328
*******************************************************************************
--------------------------
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= 0.393849
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3115693242 8.4782325884
2 0.3483590520 9.4793320059
3 0.3937319068 10.7139901908
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.834555605044002
@@ 3 2 -106.797765877268347
@@ 3 3 -106.752393022462215
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4782 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4397 %
Double Excitation Contribution (+/-): 0.7106 % / 1.8497 %
||T1||/||T2|| : 6.1691
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 | | 0.745249 |
| 1 3 | 3 1 | 81 | | -0.514843 |
| 1 3 | 6 1 | 84 | | -0.211661 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 15 46 2 2 | 46 102 | (-) 13580 | 0.008892 |
| 3 1 1 1 | 21 46 2 2 | 52 102 | (-) 13586 | -0.010127 |
| 3 1 1 1 | 31 46 2 2 | 62 102 | (-) 13596 | -0.006936 |
| 3 1 1 1 | 17 47 1 2 | 17 103 | (-) 13685 | 0.013028 |
| 3 1 1 1 | 18 47 1 2 | 18 103 | (-) 13686 | -0.023479 |
| 3 1 1 1 | 19 47 1 2 | 19 103 | (-) 13687 | -0.022528 |
| 3 1 1 1 | 20 47 1 2 | 20 103 | (-) 13688 | -0.027719 |
| 3 1 1 1 | 23 47 1 2 | 23 103 | (-) 13691 | 0.024947 |
| 3 1 1 1 | 24 47 1 2 | 24 103 | (-) 13692 | 0.016636 |
| 3 1 1 1 | 26 47 1 2 | 26 103 | (-) 13694 | -0.015437 |
| 3 1 1 1 | 29 47 1 2 | 29 103 | (-) 13697 | 0.009483 |
| 3 1 1 1 | 31 47 1 2 | 31 103 | (-) 13699 | -0.008580 |
| 3 1 1 1 | 17 47 2 2 | 48 103 | (-) 13716 | 0.013562 |
| 3 1 1 1 | 18 47 2 2 | 49 103 | (-) 13717 | -0.024790 |
| 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | -0.025063 |
| 3 1 1 1 | 20 47 2 2 | 51 103 | (-) 13719 | -0.030573 |
| 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | 0.029344 |
| 3 1 1 1 | 24 47 2 2 | 55 103 | (-) 13723 | 0.019506 |
| 3 1 1 1 | 25 47 2 2 | 56 103 | (-) 13724 | -0.007890 |
| 3 1 1 1 | 26 47 2 2 | 57 103 | (-) 13725 | -0.019139 |
| 3 1 1 1 | 29 47 2 2 | 60 103 | (-) 13728 | 0.011871 |
| 3 1 1 1 | 31 47 2 2 | 62 103 | (-) 13730 | -0.010667 |
| 3 1 1 1 | 16 49 2 2 | 47 105 | (-) 13983 | -0.014061 |
| 3 1 1 1 | 22 49 2 2 | 53 105 | (-) 13989 | -0.013927 |
| 3 1 1 1 | 25 49 2 2 | 56 105 | (-) 13992 | -0.010506 |
| 3 1 1 1 | 30 49 2 2 | 61 105 | (-) 13997 | -0.007678 |
| 3 1 1 1 | 1 50 1 2 | 1 106 | (-) 14071 | -0.014062 |
| 3 1 1 1 | 3 50 1 2 | 3 106 | (-) 14073 | 0.013150 |
| 3 1 1 1 | 6 50 1 2 | 6 106 | (-) 14076 | -0.008191 |
| 3 1 1 1 | 8 50 1 2 | 8 106 | (-) 14078 | 0.007448 |
| 3 1 1 1 | 27 53 1 2 | 27 109 | (+) 14499 | 0.007272 |
| 3 1 1 1 | 20 55 2 2 | 51 111 | (+) 14791 | 0.006996 |
| 4 1 2 1 | 2 47 1 2 | 64 103 | (-) 13732 | -0.008331 |
| 4 1 2 1 | 1 48 1 2 | 63 104 | (-) 13865 | -0.006438 |
| 4 1 2 1 | 5 54 1 2 | 67 110 | (+) 14673 | 0.018879 |
| 4 1 2 1 | 7 54 1 2 | 69 110 | (+) 14675 | -0.011841 |
| 1 1 3 1 | 43 35 1 2 | 121 91 | (-) 12181 | -0.007432 |
| 1 1 3 1 | 18 46 1 2 | 96 102 | (-) 13630 | -0.007204 |
| 1 1 3 1 | 23 46 1 2 | 101 102 | (-) 13635 | 0.021711 |
| 1 1 3 1 | 29 46 1 2 | 107 102 | (-) 13641 | 0.021073 |
| 1 1 3 1 | 32 46 1 2 | 110 102 | (-) 13644 | 0.015757 |
| 1 1 3 1 | 34 46 1 2 | 112 102 | (-) 13646 | -0.006714 |
| 1 1 3 1 | 37 46 1 2 | 115 102 | (-) 13649 | 0.010691 |
| 1 1 3 1 | 46 46 1 2 | 124 102 | (-) 13658 | 0.008117 |
| 1 1 3 1 | 13 48 1 2 | 91 104 | (-) 13893 | 0.006683 |
| 1 1 3 1 | 16 48 1 2 | 94 104 | (-) 13896 | -0.007320 |
| 1 1 3 1 | 54 48 1 2 | 132 104 | (-) 13934 | 0.007012 |
| 1 1 3 1 | 19 49 1 2 | 97 105 | (-) 14033 | -0.008794 |
| 1 1 3 1 | 20 49 1 2 | 98 105 | (-) 14034 | 0.016166 |
| 1 1 3 1 | 21 49 1 2 | 99 105 | (-) 14035 | 0.014822 |
| 1 1 3 1 | 22 49 1 2 | 100 105 | (-) 14036 | 0.019578 |
| 1 1 3 1 | 25 49 1 2 | 103 105 | (-) 14039 | -0.016449 |
| 1 1 3 1 | 26 49 1 2 | 104 105 | (-) 14040 | -0.012377 |
| 1 1 3 1 | 28 49 1 2 | 106 105 | (-) 14042 | 0.010690 |
| 1 1 3 1 | 31 49 1 2 | 109 105 | (-) 14045 | -0.006591 |
| 1 1 3 1 | 50 49 1 2 | 128 105 | (-) 14064 | -0.008896 |
| 1 1 3 1 | 51 49 1 2 | 129 105 | (-) 14065 | 0.016524 |
| 1 1 3 1 | 52 49 1 2 | 130 105 | (-) 14066 | 0.016485 |
| 1 1 3 1 | 53 49 1 2 | 131 105 | (-) 14067 | 0.020967 |
| 1 1 3 1 | 56 49 1 2 | 134 105 | (-) 14070 | -0.019410 |
| 1 1 3 1 | 6 53 1 2 | 84 109 | (-) 14556 | 0.006840 |
| 1 1 3 1 | 8 53 1 2 | 86 109 | (-) 14558 | 0.008801 |
| 1 1 3 1 | 39 53 1 2 | 117 109 | (-) 14589 | 0.008621 |
| 1 1 3 1 | 42 53 1 2 | 120 109 | (-) 14592 | -0.007187 |
| 1 1 3 1 | 43 53 1 2 | 121 109 | (-) 14593 | -0.006587 |
| 3 2 1 2 | 8 6 2 1 | 39 118 | (+) 15717 | 0.018736 |
| 3 2 1 2 | 10 6 2 1 | 41 118 | (+) 15719 | -0.012250 |
| 3 2 1 2 | 23 7 1 1 | 23 119 | (+) 15835 | -0.007707 |
| 3 2 1 2 | 25 10 1 1 | 25 122 | (+) 16239 | 0.013687 |
| 3 2 1 2 | 27 10 1 1 | 27 122 | (+) 16241 | -0.009033 |
| 3 2 1 2 | 18 28 2 1 | 49 140 | (+) 18675 | 0.006752 |
| 1 2 3 2 | 13 16 1 1 | 91 128 | (+) 17109 | 0.009542 |
| 1 2 3 2 | 15 16 1 1 | 93 128 | (+) 17111 | -0.006870 |
| 1 2 3 2 | 9 26 1 1 | 87 138 | (-) 18445 | 0.007432 |
| 4 1 1 2 | 15 32 2 1 | 31 94 | (+) 32089 | -0.020049 |
| 4 1 1 2 | 3 38 1 1 | 3 100 | (+) 32625 | 0.021589 |
| 4 1 1 2 | 5 38 1 1 | 5 100 | (+) 32627 | -0.013872 |
| 4 1 1 2 | 13 42 2 1 | 29 104 | (+) 33027 | -0.012906 |
| 4 1 1 2 | 15 42 2 1 | 31 104 | (+) 33029 | 0.008839 |
| 3 1 2 2 | 13 29 1 1 | 45 91 | (+) 31821 | 0.011438 |
| 3 1 2 2 | 15 29 1 1 | 47 91 | (+) 31823 | -0.007271 |
| 3 1 2 2 | 1 32 1 1 | 33 94 | (+) 32091 | 0.012781 |
| 3 1 2 2 | 11 39 1 1 | 43 101 | (+) 32759 | 0.014277 |
| 3 1 2 2 | 13 39 1 1 | 45 101 | (+) 32761 | -0.010576 |
| 3 1 2 2 | 23 46 1 1 | 55 108 | (+) 33429 | 0.007879 |
| 3 1 2 2 | 9 49 1 1 | 41 111 | (+) 33697 | -0.007209 |
| 2 1 3 2 | 22 30 1 1 | 85 92 | (+) 31955 | -0.020504 |
| 2 1 3 2 | 24 30 1 1 | 87 92 | (+) 31957 | 0.013383 |
| 2 1 3 2 | 8 33 1 1 | 71 95 | (+) 32223 | -0.024117 |
| 2 1 3 2 | 10 33 1 1 | 73 95 | (+) 32225 | 0.016483 |
| 2 1 3 2 | 13 33 1 1 | 76 95 | (+) 32228 | 0.006765 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9404
Printed all single excitations greater than 0.197423
Printed all double excitations greater than 0.006400
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4793 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1574 %
Double Excitation Contribution (+/-): 0.8989 % / 1.9437 %
||T1||/||T2|| : 5.8463
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 | | 0.762604 |
| 3 1 | 2 2 | 33 | | -0.531901 |
| 3 1 | 3 2 | 34 | | -0.221553 |
| 3 1 | 4 2 | 35 | | -0.213255 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 41 2 1 | 42 41 | (+) 5402 | -0.006998 |
| 3 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | 0.009853 |
| 3 1 1 1 | 17 41 2 1 | 48 41 | (+) 5408 | 0.007918 |
| 3 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | -0.011133 |
| 3 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | -0.009034 |
| 3 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.013967 |
| 3 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | -0.024723 |
| 3 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | -0.024910 |
| 3 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | -0.028482 |
| 3 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.028112 |
| 3 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | 0.016247 |
| 3 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | -0.016423 |
| 3 1 1 1 | 25 42 1 1 | 25 42 | (-) 5519 | 0.010381 |
| 3 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | -0.010097 |
| 3 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.013171 |
| 3 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | 0.014449 |
| 3 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | -0.024227 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | 0.020034 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | -0.024749 |
| 3 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | 0.023117 |
| 3 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | -0.028386 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.024497 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.028235 |
| 3 1 1 1 | 20 42 2 1 | 51 42 | (+) 5545 | -0.013705 |
| 3 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | 0.016262 |
| 3 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | 0.014134 |
| 3 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | -0.016494 |
| 3 1 1 1 | 25 42 2 1 | 56 42 | (+) 5550 | -0.008764 |
| 3 1 1 1 | 25 42 2 1 | 56 42 | (-) 5550 | 0.010439 |
| 3 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | 0.007872 |
| 3 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | -0.010151 |
| 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.017345 |
| 3 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.018448 |
| 3 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | -0.013743 |
| 3 1 1 1 | 17 43 1 1 | 17 43 | (-) 5645 | -0.010150 |
| 3 1 1 1 | 26 43 1 1 | 26 43 | (-) 5654 | -0.007219 |
| 3 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | -0.009139 |
| 3 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.016620 |
| 3 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | 0.015892 |
| 3 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | 0.019836 |
| 3 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.018081 |
| 3 1 1 1 | 29 43 2 1 | 60 43 | (-) 5688 | -0.012099 |
| 3 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | 0.011152 |
| 3 1 1 1 | 12 44 2 1 | 43 44 | (-) 5805 | -0.006783 |
| 3 1 1 1 | 18 44 2 1 | 49 44 | (-) 5811 | -0.007405 |
| 3 1 1 1 | 2 46 1 1 | 2 46 | (-) 6032 | 0.007387 |
| 3 1 1 1 | 2 46 2 1 | 33 46 | (-) 6063 | 0.006960 |
| 4 1 2 1 | 3 43 1 1 | 65 43 | (-) 5693 | -0.007085 |
| 4 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | 0.006987 |
| 1 1 3 1 | 13 41 1 1 | 91 41 | (-) 5451 | 0.006869 |
| 1 1 3 1 | 14 41 1 1 | 92 41 | (-) 5452 | -0.009118 |
| 1 1 3 1 | 18 41 1 1 | 96 41 | (-) 5456 | 0.009076 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | 0.027076 |
| 1 1 3 1 | 21 41 1 1 | 99 41 | (-) 5459 | 0.007824 |
| 1 1 3 1 | 22 41 1 1 | 100 41 | (-) 5460 | 0.007878 |
| 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | 0.028202 |
| 1 1 3 1 | 28 41 1 1 | 106 41 | (-) 5466 | 0.020856 |
| 1 1 3 1 | 30 41 1 1 | 108 41 | (-) 5468 | -0.009338 |
| 1 1 3 1 | 33 41 1 1 | 111 41 | (-) 5471 | 0.014425 |
| 1 1 3 1 | 36 41 1 1 | 114 41 | (-) 5474 | -0.008151 |
| 1 1 3 1 | 42 41 1 1 | 120 41 | (-) 5480 | 0.010872 |
| 1 1 3 1 | 10 42 1 1 | 88 42 | (-) 5582 | 0.007609 |
| 1 1 3 1 | 6 43 1 1 | 84 43 | (-) 5712 | -0.007355 |
| 1 1 3 1 | 7 43 1 1 | 85 43 | (-) 5713 | 0.015538 |
| 1 1 3 1 | 8 43 1 1 | 86 43 | (+) 5714 | -0.009478 |
| 1 1 3 1 | 8 43 1 1 | 86 43 | (-) 5714 | 0.015351 |
| 1 1 3 1 | 9 43 1 1 | 87 43 | (+) 5715 | -0.012976 |
| 1 1 3 1 | 9 43 1 1 | 87 43 | (-) 5715 | 0.019642 |
| 1 1 3 1 | 12 43 1 1 | 90 43 | (+) 5718 | 0.015352 |
| 1 1 3 1 | 12 43 1 1 | 90 43 | (-) 5718 | -0.018069 |
| 1 1 3 1 | 13 43 1 1 | 91 43 | (+) 5719 | 0.010008 |
| 1 1 3 1 | 13 43 1 1 | 91 43 | (-) 5719 | -0.012192 |
| 1 1 3 1 | 15 43 1 1 | 93 43 | (+) 5721 | -0.009749 |
| 1 1 3 1 | 15 43 1 1 | 93 43 | (-) 5721 | 0.011238 |
| 1 1 3 1 | 18 43 1 1 | 96 43 | (-) 5724 | -0.007151 |
| 1 1 3 1 | 20 43 1 1 | 98 43 | (-) 5726 | 0.007030 |
| 1 1 3 1 | 21 44 1 1 | 99 44 | (-) 5861 | -0.007432 |
| 1 1 3 1 | 52 44 1 1 | 130 44 | (-) 5892 | -0.007515 |
| 4 2 1 1 | 2 16 1 2 | 2 47 | (+) 27642 | 0.024569 |
| 4 2 1 1 | 3 16 1 2 | 3 47 | (+) 27643 | 0.013975 |
| 4 2 1 1 | 5 16 1 2 | 5 47 | (+) 27645 | -0.013982 |
| 4 2 1 1 | 8 16 1 2 | 8 47 | (+) 27648 | 0.008614 |
| 4 2 1 1 | 10 16 1 2 | 10 47 | (+) 27650 | -0.007718 |
| 3 2 2 1 | 4 17 1 2 | 36 48 | (+) 27770 | -0.008405 |
| 3 2 2 1 | 5 17 1 2 | 37 48 | (+) 27771 | 0.015174 |
| 3 2 2 1 | 6 17 1 2 | 38 48 | (+) 27772 | 0.014299 |
| 3 2 2 1 | 7 17 1 2 | 39 48 | (+) 27773 | 0.017801 |
| 3 2 2 1 | 10 17 1 2 | 42 48 | (+) 27776 | -0.015546 |
| 3 2 2 1 | 11 17 1 2 | 43 48 | (+) 27777 | -0.010623 |
| 3 2 2 1 | 13 17 1 2 | 45 48 | (+) 27779 | 0.009486 |
| 2 2 3 1 | 27 15 1 2 | 90 46 | (+) 27636 | 0.013064 |
| 2 2 3 1 | 28 15 1 2 | 91 46 | (+) 27637 | -0.022806 |
| 2 2 3 1 | 29 15 1 2 | 92 46 | (+) 27638 | -0.022822 |
| 2 2 3 1 | 30 15 1 2 | 93 46 | (+) 27639 | -0.025563 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.197137
Printed all double excitations greater than 0.006744
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7140 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4594 %
Double Excitation Contribution (+/-): 0.7218 % / 1.8188 %
||T1||/||T2|| : 6.1936
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 | | 0.204946 |
| 1 3 | 2 1 | 80 | | 0.792061 |
| 1 3 | 4 1 | 82 | | -0.410626 |
| 1 3 | 7 1 | 85 | | -0.240946 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 16 48 1 2 | 94 104 | (-) 13896 | 0.032168 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9471
Printed all single excitations greater than 0.197443
Printed all double excitations greater than 0.031878
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= 0.393732
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.311568 8.478204
2 0.348358 9.479300
3 0.393731 10.713963
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -106.752394032013399
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4782 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4397 %
Double Excitation Contribution (+/-): 0.7106 % / 1.8497 %
||T1||/||T2|| : 6.1691
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 | | 0.745249 |
| 1 3 | 3 1 | 81 | | -0.514843 |
| 1 3 | 6 1 | 84 | | -0.211661 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 15 46 2 2 | 46 102 | (-) 13580 | 0.008892 |
| 3 1 1 1 | 21 46 2 2 | 52 102 | (-) 13586 | -0.010127 |
| 3 1 1 1 | 31 46 2 2 | 62 102 | (-) 13596 | -0.006936 |
| 3 1 1 1 | 17 47 1 2 | 17 103 | (-) 13685 | 0.013028 |
| 3 1 1 1 | 18 47 1 2 | 18 103 | (-) 13686 | -0.023479 |
| 3 1 1 1 | 19 47 1 2 | 19 103 | (-) 13687 | -0.022528 |
| 3 1 1 1 | 20 47 1 2 | 20 103 | (-) 13688 | -0.027719 |
| 3 1 1 1 | 23 47 1 2 | 23 103 | (-) 13691 | 0.024947 |
| 3 1 1 1 | 24 47 1 2 | 24 103 | (-) 13692 | 0.016636 |
| 3 1 1 1 | 26 47 1 2 | 26 103 | (-) 13694 | -0.015437 |
| 3 1 1 1 | 29 47 1 2 | 29 103 | (-) 13697 | 0.009483 |
| 3 1 1 1 | 31 47 1 2 | 31 103 | (-) 13699 | -0.008580 |
| 3 1 1 1 | 17 47 2 2 | 48 103 | (-) 13716 | 0.013562 |
| 3 1 1 1 | 18 47 2 2 | 49 103 | (-) 13717 | -0.024790 |
| 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | -0.025063 |
| 3 1 1 1 | 20 47 2 2 | 51 103 | (-) 13719 | -0.030573 |
| 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | 0.029344 |
| 3 1 1 1 | 24 47 2 2 | 55 103 | (-) 13723 | 0.019506 |
| 3 1 1 1 | 25 47 2 2 | 56 103 | (-) 13724 | -0.007890 |
| 3 1 1 1 | 26 47 2 2 | 57 103 | (-) 13725 | -0.019139 |
| 3 1 1 1 | 29 47 2 2 | 60 103 | (-) 13728 | 0.011871 |
| 3 1 1 1 | 31 47 2 2 | 62 103 | (-) 13730 | -0.010667 |
| 3 1 1 1 | 16 49 2 2 | 47 105 | (-) 13983 | -0.014061 |
| 3 1 1 1 | 22 49 2 2 | 53 105 | (-) 13989 | -0.013927 |
| 3 1 1 1 | 25 49 2 2 | 56 105 | (-) 13992 | -0.010506 |
| 3 1 1 1 | 30 49 2 2 | 61 105 | (-) 13997 | -0.007678 |
| 3 1 1 1 | 1 50 1 2 | 1 106 | (-) 14071 | -0.014062 |
| 3 1 1 1 | 3 50 1 2 | 3 106 | (-) 14073 | 0.013150 |
| 3 1 1 1 | 6 50 1 2 | 6 106 | (-) 14076 | -0.008191 |
| 3 1 1 1 | 8 50 1 2 | 8 106 | (-) 14078 | 0.007448 |
| 3 1 1 1 | 27 53 1 2 | 27 109 | (+) 14499 | 0.007272 |
| 3 1 1 1 | 20 55 2 2 | 51 111 | (+) 14791 | 0.006996 |
| 4 1 2 1 | 2 47 1 2 | 64 103 | (-) 13732 | -0.008331 |
| 4 1 2 1 | 1 48 1 2 | 63 104 | (-) 13865 | -0.006438 |
| 4 1 2 1 | 5 54 1 2 | 67 110 | (+) 14673 | 0.018879 |
| 4 1 2 1 | 7 54 1 2 | 69 110 | (+) 14675 | -0.011841 |
| 1 1 3 1 | 43 35 1 2 | 121 91 | (-) 12181 | -0.007432 |
| 1 1 3 1 | 18 46 1 2 | 96 102 | (-) 13630 | -0.007204 |
| 1 1 3 1 | 23 46 1 2 | 101 102 | (-) 13635 | 0.021711 |
| 1 1 3 1 | 29 46 1 2 | 107 102 | (-) 13641 | 0.021073 |
| 1 1 3 1 | 32 46 1 2 | 110 102 | (-) 13644 | 0.015757 |
| 1 1 3 1 | 34 46 1 2 | 112 102 | (-) 13646 | -0.006714 |
| 1 1 3 1 | 37 46 1 2 | 115 102 | (-) 13649 | 0.010691 |
| 1 1 3 1 | 46 46 1 2 | 124 102 | (-) 13658 | 0.008117 |
| 1 1 3 1 | 13 48 1 2 | 91 104 | (-) 13893 | 0.006683 |
| 1 1 3 1 | 16 48 1 2 | 94 104 | (-) 13896 | -0.007320 |
| 1 1 3 1 | 54 48 1 2 | 132 104 | (-) 13934 | 0.007012 |
| 1 1 3 1 | 19 49 1 2 | 97 105 | (-) 14033 | -0.008794 |
| 1 1 3 1 | 20 49 1 2 | 98 105 | (-) 14034 | 0.016166 |
| 1 1 3 1 | 21 49 1 2 | 99 105 | (-) 14035 | 0.014822 |
| 1 1 3 1 | 22 49 1 2 | 100 105 | (-) 14036 | 0.019578 |
| 1 1 3 1 | 25 49 1 2 | 103 105 | (-) 14039 | -0.016449 |
| 1 1 3 1 | 26 49 1 2 | 104 105 | (-) 14040 | -0.012377 |
| 1 1 3 1 | 28 49 1 2 | 106 105 | (-) 14042 | 0.010690 |
| 1 1 3 1 | 31 49 1 2 | 109 105 | (-) 14045 | -0.006591 |
| 1 1 3 1 | 50 49 1 2 | 128 105 | (-) 14064 | -0.008896 |
| 1 1 3 1 | 51 49 1 2 | 129 105 | (-) 14065 | 0.016524 |
| 1 1 3 1 | 52 49 1 2 | 130 105 | (-) 14066 | 0.016485 |
| 1 1 3 1 | 53 49 1 2 | 131 105 | (-) 14067 | 0.020967 |
| 1 1 3 1 | 56 49 1 2 | 134 105 | (-) 14070 | -0.019410 |
| 1 1 3 1 | 6 53 1 2 | 84 109 | (-) 14556 | 0.006840 |
| 1 1 3 1 | 8 53 1 2 | 86 109 | (-) 14558 | 0.008801 |
| 1 1 3 1 | 39 53 1 2 | 117 109 | (-) 14589 | 0.008621 |
| 1 1 3 1 | 42 53 1 2 | 120 109 | (-) 14592 | -0.007187 |
| 1 1 3 1 | 43 53 1 2 | 121 109 | (-) 14593 | -0.006587 |
| 3 2 1 2 | 8 6 2 1 | 39 118 | (+) 15717 | 0.018736 |
| 3 2 1 2 | 10 6 2 1 | 41 118 | (+) 15719 | -0.012250 |
| 3 2 1 2 | 23 7 1 1 | 23 119 | (+) 15835 | -0.007707 |
| 3 2 1 2 | 25 10 1 1 | 25 122 | (+) 16239 | 0.013687 |
| 3 2 1 2 | 27 10 1 1 | 27 122 | (+) 16241 | -0.009033 |
| 3 2 1 2 | 18 28 2 1 | 49 140 | (+) 18675 | 0.006752 |
| 1 2 3 2 | 13 16 1 1 | 91 128 | (+) 17109 | 0.009542 |
| 1 2 3 2 | 15 16 1 1 | 93 128 | (+) 17111 | -0.006870 |
| 1 2 3 2 | 9 26 1 1 | 87 138 | (-) 18445 | 0.007432 |
| 4 1 1 2 | 15 32 2 1 | 31 94 | (+) 32089 | -0.020049 |
| 4 1 1 2 | 3 38 1 1 | 3 100 | (+) 32625 | 0.021589 |
| 4 1 1 2 | 5 38 1 1 | 5 100 | (+) 32627 | -0.013872 |
| 4 1 1 2 | 13 42 2 1 | 29 104 | (+) 33027 | -0.012906 |
| 4 1 1 2 | 15 42 2 1 | 31 104 | (+) 33029 | 0.008839 |
| 3 1 2 2 | 13 29 1 1 | 45 91 | (+) 31821 | 0.011438 |
| 3 1 2 2 | 15 29 1 1 | 47 91 | (+) 31823 | -0.007271 |
| 3 1 2 2 | 1 32 1 1 | 33 94 | (+) 32091 | 0.012781 |
| 3 1 2 2 | 11 39 1 1 | 43 101 | (+) 32759 | 0.014277 |
| 3 1 2 2 | 13 39 1 1 | 45 101 | (+) 32761 | -0.010576 |
| 3 1 2 2 | 23 46 1 1 | 55 108 | (+) 33429 | 0.007879 |
| 3 1 2 2 | 9 49 1 1 | 41 111 | (+) 33697 | -0.007209 |
| 2 1 3 2 | 22 30 1 1 | 85 92 | (+) 31955 | -0.020504 |
| 2 1 3 2 | 24 30 1 1 | 87 92 | (+) 31957 | 0.013383 |
| 2 1 3 2 | 8 33 1 1 | 71 95 | (+) 32223 | -0.024117 |
| 2 1 3 2 | 10 33 1 1 | 73 95 | (+) 32225 | 0.016483 |
| 2 1 3 2 | 13 33 1 1 | 76 95 | (+) 32228 | 0.006765 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9404
Printed all single excitations greater than 0.197423
Printed all double excitations greater than 0.006400
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4793 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1574 %
Double Excitation Contribution (+/-): 0.8989 % / 1.9437 %
||T1||/||T2|| : 5.8463
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 | | 0.762604 |
| 3 1 | 2 2 | 33 | | -0.531901 |
| 3 1 | 3 2 | 34 | | -0.221553 |
| 3 1 | 4 2 | 35 | | -0.213255 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 41 2 1 | 42 41 | (+) 5402 | -0.006998 |
| 3 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | 0.009853 |
| 3 1 1 1 | 17 41 2 1 | 48 41 | (+) 5408 | 0.007918 |
| 3 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | -0.011133 |
| 3 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | -0.009034 |
| 3 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.013967 |
| 3 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | -0.024723 |
| 3 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | -0.024910 |
| 3 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | -0.028482 |
| 3 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.028112 |
| 3 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | 0.016247 |
| 3 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | -0.016423 |
| 3 1 1 1 | 25 42 1 1 | 25 42 | (-) 5519 | 0.010381 |
| 3 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | -0.010097 |
| 3 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.013171 |
| 3 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | 0.014449 |
| 3 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | -0.024227 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | 0.020034 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | -0.024749 |
| 3 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | 0.023117 |
| 3 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | -0.028386 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.024497 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.028235 |
| 3 1 1 1 | 20 42 2 1 | 51 42 | (+) 5545 | -0.013705 |
| 3 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | 0.016262 |
| 3 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | 0.014134 |
| 3 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | -0.016494 |
| 3 1 1 1 | 25 42 2 1 | 56 42 | (+) 5550 | -0.008764 |
| 3 1 1 1 | 25 42 2 1 | 56 42 | (-) 5550 | 0.010439 |
| 3 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | 0.007872 |
| 3 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | -0.010151 |
| 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.017345 |
| 3 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.018448 |
| 3 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | -0.013743 |
| 3 1 1 1 | 17 43 1 1 | 17 43 | (-) 5645 | -0.010150 |
| 3 1 1 1 | 26 43 1 1 | 26 43 | (-) 5654 | -0.007219 |
| 3 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | -0.009139 |
| 3 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.016620 |
| 3 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | 0.015892 |
| 3 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | 0.019836 |
| 3 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.018081 |
| 3 1 1 1 | 29 43 2 1 | 60 43 | (-) 5688 | -0.012099 |
| 3 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | 0.011152 |
| 3 1 1 1 | 12 44 2 1 | 43 44 | (-) 5805 | -0.006783 |
| 3 1 1 1 | 18 44 2 1 | 49 44 | (-) 5811 | -0.007405 |
| 3 1 1 1 | 2 46 1 1 | 2 46 | (-) 6032 | 0.007387 |
| 3 1 1 1 | 2 46 2 1 | 33 46 | (-) 6063 | 0.006960 |
| 4 1 2 1 | 3 43 1 1 | 65 43 | (-) 5693 | -0.007085 |
| 4 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | 0.006987 |
| 1 1 3 1 | 13 41 1 1 | 91 41 | (-) 5451 | 0.006869 |
| 1 1 3 1 | 14 41 1 1 | 92 41 | (-) 5452 | -0.009118 |
| 1 1 3 1 | 18 41 1 1 | 96 41 | (-) 5456 | 0.009076 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | 0.027076 |
| 1 1 3 1 | 21 41 1 1 | 99 41 | (-) 5459 | 0.007824 |
| 1 1 3 1 | 22 41 1 1 | 100 41 | (-) 5460 | 0.007878 |
| 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | 0.028202 |
| 1 1 3 1 | 28 41 1 1 | 106 41 | (-) 5466 | 0.020856 |
| 1 1 3 1 | 30 41 1 1 | 108 41 | (-) 5468 | -0.009338 |
| 1 1 3 1 | 33 41 1 1 | 111 41 | (-) 5471 | 0.014425 |
| 1 1 3 1 | 36 41 1 1 | 114 41 | (-) 5474 | -0.008151 |
| 1 1 3 1 | 42 41 1 1 | 120 41 | (-) 5480 | 0.010872 |
| 1 1 3 1 | 10 42 1 1 | 88 42 | (-) 5582 | 0.007609 |
| 1 1 3 1 | 6 43 1 1 | 84 43 | (-) 5712 | -0.007355 |
| 1 1 3 1 | 7 43 1 1 | 85 43 | (-) 5713 | 0.015538 |
| 1 1 3 1 | 8 43 1 1 | 86 43 | (+) 5714 | -0.009478 |
| 1 1 3 1 | 8 43 1 1 | 86 43 | (-) 5714 | 0.015351 |
| 1 1 3 1 | 9 43 1 1 | 87 43 | (+) 5715 | -0.012976 |
| 1 1 3 1 | 9 43 1 1 | 87 43 | (-) 5715 | 0.019642 |
| 1 1 3 1 | 12 43 1 1 | 90 43 | (+) 5718 | 0.015352 |
| 1 1 3 1 | 12 43 1 1 | 90 43 | (-) 5718 | -0.018069 |
| 1 1 3 1 | 13 43 1 1 | 91 43 | (+) 5719 | 0.010008 |
| 1 1 3 1 | 13 43 1 1 | 91 43 | (-) 5719 | -0.012192 |
| 1 1 3 1 | 15 43 1 1 | 93 43 | (+) 5721 | -0.009749 |
| 1 1 3 1 | 15 43 1 1 | 93 43 | (-) 5721 | 0.011238 |
| 1 1 3 1 | 18 43 1 1 | 96 43 | (-) 5724 | -0.007151 |
| 1 1 3 1 | 20 43 1 1 | 98 43 | (-) 5726 | 0.007030 |
| 1 1 3 1 | 21 44 1 1 | 99 44 | (-) 5861 | -0.007432 |
| 1 1 3 1 | 52 44 1 1 | 130 44 | (-) 5892 | -0.007515 |
| 4 2 1 1 | 2 16 1 2 | 2 47 | (+) 27642 | 0.024569 |
| 4 2 1 1 | 3 16 1 2 | 3 47 | (+) 27643 | 0.013975 |
| 4 2 1 1 | 5 16 1 2 | 5 47 | (+) 27645 | -0.013982 |
| 4 2 1 1 | 8 16 1 2 | 8 47 | (+) 27648 | 0.008614 |
| 4 2 1 1 | 10 16 1 2 | 10 47 | (+) 27650 | -0.007718 |
| 3 2 2 1 | 4 17 1 2 | 36 48 | (+) 27770 | -0.008405 |
| 3 2 2 1 | 5 17 1 2 | 37 48 | (+) 27771 | 0.015174 |
| 3 2 2 1 | 6 17 1 2 | 38 48 | (+) 27772 | 0.014299 |
| 3 2 2 1 | 7 17 1 2 | 39 48 | (+) 27773 | 0.017801 |
| 3 2 2 1 | 10 17 1 2 | 42 48 | (+) 27776 | -0.015546 |
| 3 2 2 1 | 11 17 1 2 | 43 48 | (+) 27777 | -0.010623 |
| 3 2 2 1 | 13 17 1 2 | 45 48 | (+) 27779 | 0.009486 |
| 2 2 3 1 | 27 15 1 2 | 90 46 | (+) 27636 | 0.013064 |
| 2 2 3 1 | 28 15 1 2 | 91 46 | (+) 27637 | -0.022806 |
| 2 2 3 1 | 29 15 1 2 | 92 46 | (+) 27638 | -0.022822 |
| 2 2 3 1 | 30 15 1 2 | 93 46 | (+) 27639 | -0.025563 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.197137
Printed all double excitations greater than 0.006744
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7140 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4594 %
Double Excitation Contribution (+/-): 0.7218 % / 1.8188 %
||T1||/||T2|| : 6.1936
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 | | 0.204945 |
| 1 3 | 2 1 | 80 | | 0.792061 |
| 1 3 | 4 1 | 82 | | -0.410626 |
| 1 3 | 7 1 | 85 | | -0.240946 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 16 48 1 2 | 94 104 | (-) 13896 | 0.032168 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9471
Printed all single excitations greater than 0.197443
Printed all double excitations greater than 0.031878
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= 0.348358
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.311541 8.477467
2 0.348367 9.479544
Converged root to diff. -0.000009 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -106.797758104314497
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4775 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4755 %
Double Excitation Contribution (+/-): 0.6986 % / 1.8259 %
||T1||/||T2|| : 6.2139
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 | | 0.745418 |
| 1 3 | 3 1 | 81 | | -0.514927 |
| 1 3 | 6 1 | 84 | | -0.211680 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 15 46 2 2 | 46 102 | (-) 13580 | 0.008863 |
| 3 1 1 1 | 21 46 2 2 | 52 102 | (-) 13586 | -0.010111 |
| 3 1 1 1 | 31 46 2 2 | 62 102 | (-) 13596 | -0.006942 |
| 3 1 1 1 | 17 47 1 2 | 17 103 | (-) 13685 | 0.012827 |
| 3 1 1 1 | 18 47 1 2 | 18 103 | (-) 13686 | -0.023170 |
| 3 1 1 1 | 19 47 1 2 | 19 103 | (-) 13687 | -0.022264 |
| 3 1 1 1 | 20 47 1 2 | 20 103 | (-) 13688 | -0.027457 |
| 3 1 1 1 | 23 47 1 2 | 23 103 | (-) 13691 | 0.024792 |
| 3 1 1 1 | 24 47 1 2 | 24 103 | (-) 13692 | 0.016545 |
| 3 1 1 1 | 26 47 1 2 | 26 103 | (-) 13694 | -0.015404 |
| 3 1 1 1 | 29 47 1 2 | 29 103 | (-) 13697 | 0.009476 |
| 3 1 1 1 | 31 47 1 2 | 31 103 | (-) 13699 | -0.008582 |
| 3 1 1 1 | 17 47 2 2 | 48 103 | (-) 13716 | 0.013388 |
| 3 1 1 1 | 18 47 2 2 | 49 103 | (-) 13717 | -0.024520 |
| 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | -0.024827 |
| 3 1 1 1 | 20 47 2 2 | 51 103 | (-) 13719 | -0.030338 |
| 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | 0.029199 |
| 3 1 1 1 | 24 47 2 2 | 55 103 | (-) 13723 | 0.019421 |
| 3 1 1 1 | 25 47 2 2 | 56 103 | (-) 13724 | -0.007873 |
| 3 1 1 1 | 26 47 2 2 | 57 103 | (-) 13725 | -0.019106 |
| 3 1 1 1 | 29 47 2 2 | 60 103 | (-) 13728 | 0.011863 |
| 3 1 1 1 | 31 47 2 2 | 62 103 | (-) 13730 | -0.010667 |
| 3 1 1 1 | 16 49 2 2 | 47 105 | (-) 13983 | -0.013875 |
| 3 1 1 1 | 22 49 2 2 | 53 105 | (-) 13989 | -0.013828 |
| 3 1 1 1 | 25 49 2 2 | 56 105 | (-) 13992 | -0.010467 |
| 3 1 1 1 | 30 49 2 2 | 61 105 | (-) 13997 | -0.007660 |
| 3 1 1 1 | 1 50 1 2 | 1 106 | (-) 14071 | -0.014004 |
| 3 1 1 1 | 3 50 1 2 | 3 106 | (-) 14073 | 0.013126 |
| 3 1 1 1 | 6 50 1 2 | 6 106 | (-) 14076 | -0.008184 |
| 3 1 1 1 | 8 50 1 2 | 8 106 | (-) 14078 | 0.007447 |
| 3 1 1 1 | 27 53 1 2 | 27 109 | (+) 14499 | 0.007150 |
| 3 1 1 1 | 20 55 2 2 | 51 111 | (+) 14791 | 0.006967 |
| 4 1 2 1 | 2 47 1 2 | 64 103 | (-) 13732 | -0.008345 |
| 4 1 2 1 | 1 48 1 2 | 63 104 | (-) 13865 | -0.006403 |
| 4 1 2 1 | 5 54 1 2 | 67 110 | (+) 14673 | 0.018582 |
| 4 1 2 1 | 7 54 1 2 | 69 110 | (+) 14675 | -0.011662 |
| 1 1 3 1 | 43 35 1 2 | 121 91 | (-) 12181 | -0.007428 |
| 1 1 3 1 | 18 46 1 2 | 96 102 | (-) 13630 | -0.007064 |
| 1 1 3 1 | 23 46 1 2 | 101 102 | (-) 13635 | 0.021409 |
| 1 1 3 1 | 29 46 1 2 | 107 102 | (-) 13641 | 0.020915 |
| 1 1 3 1 | 32 46 1 2 | 110 102 | (-) 13644 | 0.015697 |
| 1 1 3 1 | 34 46 1 2 | 112 102 | (-) 13646 | -0.006691 |
| 1 1 3 1 | 37 46 1 2 | 115 102 | (-) 13649 | 0.010667 |
| 1 1 3 1 | 46 46 1 2 | 124 102 | (-) 13658 | 0.008132 |
| 1 1 3 1 | 13 48 1 2 | 91 104 | (-) 13893 | 0.006635 |
| 1 1 3 1 | 16 48 1 2 | 94 104 | (-) 13896 | -0.007287 |
| 1 1 3 1 | 54 48 1 2 | 132 104 | (-) 13934 | 0.007000 |
| 1 1 3 1 | 19 49 1 2 | 97 105 | (-) 14033 | -0.008668 |
| 1 1 3 1 | 20 49 1 2 | 98 105 | (-) 14034 | 0.015969 |
| 1 1 3 1 | 21 49 1 2 | 99 105 | (-) 14035 | 0.014658 |
| 1 1 3 1 | 22 49 1 2 | 100 105 | (-) 14036 | 0.019409 |
| 1 1 3 1 | 25 49 1 2 | 103 105 | (-) 14039 | -0.016352 |
| 1 1 3 1 | 26 49 1 2 | 104 105 | (-) 14040 | -0.012314 |
| 1 1 3 1 | 28 49 1 2 | 106 105 | (-) 14042 | 0.010666 |
| 1 1 3 1 | 31 49 1 2 | 109 105 | (-) 14045 | -0.006585 |
| 1 1 3 1 | 50 49 1 2 | 128 105 | (-) 14064 | -0.008786 |
| 1 1 3 1 | 51 49 1 2 | 129 105 | (-) 14065 | 0.016351 |
| 1 1 3 1 | 52 49 1 2 | 130 105 | (-) 14066 | 0.016334 |
| 1 1 3 1 | 53 49 1 2 | 131 105 | (-) 14067 | 0.020814 |
| 1 1 3 1 | 56 49 1 2 | 134 105 | (-) 14070 | -0.019317 |
| 1 1 3 1 | 6 53 1 2 | 84 109 | (-) 14556 | 0.006766 |
| 1 1 3 1 | 8 53 1 2 | 86 109 | (-) 14558 | 0.008737 |
| 1 1 3 1 | 39 53 1 2 | 117 109 | (-) 14589 | 0.008561 |
| 1 1 3 1 | 42 53 1 2 | 120 109 | (-) 14592 | -0.007155 |
| 1 1 3 1 | 43 53 1 2 | 121 109 | (-) 14593 | -0.006563 |
| 3 2 1 2 | 8 6 2 1 | 39 118 | (+) 15717 | 0.018572 |
| 3 2 1 2 | 10 6 2 1 | 41 118 | (+) 15719 | -0.012147 |
| 3 2 1 2 | 23 7 1 1 | 23 119 | (+) 15835 | -0.007691 |
| 3 2 1 2 | 25 10 1 1 | 25 122 | (+) 16239 | 0.013624 |
| 3 2 1 2 | 27 10 1 1 | 27 122 | (+) 16241 | -0.008992 |
| 3 2 1 2 | 18 28 2 1 | 49 140 | (+) 18675 | 0.006768 |
| 1 2 3 2 | 13 16 1 1 | 91 128 | (+) 17109 | 0.009518 |
| 1 2 3 2 | 15 16 1 1 | 93 128 | (+) 17111 | -0.006852 |
| 1 2 3 2 | 9 26 1 1 | 87 138 | (-) 18445 | 0.007428 |
| 4 1 1 2 | 15 32 2 1 | 31 94 | (+) 32089 | -0.019779 |
| 4 1 1 2 | 3 38 1 1 | 3 100 | (+) 32625 | 0.021432 |
| 4 1 1 2 | 5 38 1 1 | 5 100 | (+) 32627 | -0.013775 |
| 4 1 1 2 | 13 42 2 1 | 29 104 | (+) 33027 | -0.012874 |
| 4 1 1 2 | 15 42 2 1 | 31 104 | (+) 33029 | 0.008816 |
| 3 1 2 2 | 13 29 1 1 | 45 91 | (+) 31821 | 0.011232 |
| 3 1 2 2 | 15 29 1 1 | 47 91 | (+) 31823 | -0.007147 |
| 3 1 2 2 | 1 32 1 1 | 33 94 | (+) 32091 | 0.012617 |
| 3 1 2 2 | 11 39 1 1 | 43 101 | (+) 32759 | 0.014187 |
| 3 1 2 2 | 13 39 1 1 | 45 101 | (+) 32761 | -0.010513 |
| 3 1 2 2 | 23 46 1 1 | 55 108 | (+) 33429 | 0.007872 |
| 3 1 2 2 | 9 49 1 1 | 41 111 | (+) 33697 | -0.007212 |
| 2 1 3 2 | 22 30 1 1 | 85 92 | (+) 31955 | -0.020188 |
| 2 1 3 2 | 24 30 1 1 | 87 92 | (+) 31957 | 0.013188 |
| 2 1 3 2 | 8 33 1 1 | 71 95 | (+) 32223 | -0.023849 |
| 2 1 3 2 | 10 33 1 1 | 73 95 | (+) 32225 | 0.016312 |
| 2 1 3 2 | 13 33 1 1 | 76 95 | (+) 32228 | 0.006701 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9404
Printed all single excitations greater than 0.197459
Printed all double excitations greater than 0.006355
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4795 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2017 %
Double Excitation Contribution (+/-): 0.8828 % / 1.9155 %
||T1||/||T2|| : 5.8937
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 | | 0.762877 |
| 3 1 | 2 2 | 33 | | -0.531912 |
| 3 1 | 3 2 | 34 | | -0.221672 |
| 3 1 | 4 2 | 35 | | -0.213199 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 41 2 1 | 42 41 | (+) 5402 | -0.006966 |
| 3 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | 0.009819 |
| 3 1 1 1 | 17 41 2 1 | 48 41 | (+) 5408 | 0.007902 |
| 3 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | -0.011116 |
| 3 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | -0.009041 |
| 3 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.013730 |
| 3 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | -0.024355 |
| 3 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | -0.024597 |
| 3 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | -0.028168 |
| 3 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.027922 |
| 3 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | 0.016140 |
| 3 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | -0.016384 |
| 3 1 1 1 | 25 42 1 1 | 25 42 | (-) 5519 | 0.010371 |
| 3 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | -0.010096 |
| 3 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.012926 |
| 3 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | 0.014211 |
| 3 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | -0.023860 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | 0.019749 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | -0.024439 |
| 3 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | 0.022833 |
| 3 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | -0.028075 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.024307 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.028046 |
| 3 1 1 1 | 20 42 2 1 | 51 42 | (+) 5545 | -0.013604 |
| 3 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | 0.016155 |
| 3 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | 0.014096 |
| 3 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | -0.016454 |
| 3 1 1 1 | 25 42 2 1 | 56 42 | (+) 5550 | -0.008755 |
| 3 1 1 1 | 25 42 2 1 | 56 42 | (-) 5550 | 0.010428 |
| 3 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | 0.007874 |
| 3 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | -0.010150 |
| 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.017145 |
| 3 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.018332 |
| 3 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | -0.013699 |
| 3 1 1 1 | 17 43 1 1 | 17 43 | (-) 5645 | -0.010129 |
| 3 1 1 1 | 26 43 1 1 | 26 43 | (-) 5654 | -0.007229 |
| 3 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | -0.009001 |
| 3 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.016405 |
| 3 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | 0.015710 |
| 3 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | 0.019648 |
| 3 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.017968 |
| 3 1 1 1 | 29 43 2 1 | 60 43 | (-) 5688 | -0.012027 |
| 3 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | 0.011124 |
| 3 1 1 1 | 12 44 2 1 | 43 44 | (-) 5805 | -0.006731 |
| 3 1 1 1 | 18 44 2 1 | 49 44 | (-) 5811 | -0.007376 |
| 3 1 1 1 | 2 46 1 1 | 2 46 | (-) 6032 | 0.007341 |
| 3 1 1 1 | 2 46 2 1 | 33 46 | (-) 6063 | 0.006923 |
| 4 1 2 1 | 3 43 1 1 | 65 43 | (-) 5693 | -0.007076 |
| 4 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | 0.006983 |
| 1 1 3 1 | 13 41 1 1 | 91 41 | (-) 5451 | 0.006727 |
| 1 1 3 1 | 14 41 1 1 | 92 41 | (-) 5452 | -0.008961 |
| 1 1 3 1 | 18 41 1 1 | 96 41 | (-) 5456 | 0.008973 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | 0.026738 |
| 1 1 3 1 | 21 41 1 1 | 99 41 | (-) 5459 | 0.007768 |
| 1 1 3 1 | 22 41 1 1 | 100 41 | (-) 5460 | 0.007821 |
| 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | 0.028011 |
| 1 1 3 1 | 28 41 1 1 | 106 41 | (-) 5466 | 0.020786 |
| 1 1 3 1 | 30 41 1 1 | 108 41 | (-) 5468 | -0.009316 |
| 1 1 3 1 | 33 41 1 1 | 111 41 | (-) 5471 | 0.014396 |
| 1 1 3 1 | 36 41 1 1 | 114 41 | (-) 5474 | -0.008142 |
| 1 1 3 1 | 42 41 1 1 | 120 41 | (-) 5480 | 0.010893 |
| 1 1 3 1 | 10 42 1 1 | 88 42 | (-) 5582 | 0.007596 |
| 1 1 3 1 | 6 43 1 1 | 84 43 | (-) 5712 | -0.007208 |
| 1 1 3 1 | 7 43 1 1 | 85 43 | (-) 5713 | 0.015327 |
| 1 1 3 1 | 8 43 1 1 | 86 43 | (+) 5714 | -0.009352 |
| 1 1 3 1 | 8 43 1 1 | 86 43 | (-) 5714 | 0.015175 |
| 1 1 3 1 | 9 43 1 1 | 87 43 | (+) 5715 | -0.012841 |
| 1 1 3 1 | 9 43 1 1 | 87 43 | (-) 5715 | 0.019461 |
| 1 1 3 1 | 12 43 1 1 | 90 43 | (+) 5718 | 0.015242 |
| 1 1 3 1 | 12 43 1 1 | 90 43 | (-) 5718 | -0.017959 |
| 1 1 3 1 | 13 43 1 1 | 91 43 | (+) 5719 | 0.009944 |
| 1 1 3 1 | 13 43 1 1 | 91 43 | (-) 5719 | -0.012121 |
| 1 1 3 1 | 15 43 1 1 | 93 43 | (+) 5721 | -0.009723 |
| 1 1 3 1 | 15 43 1 1 | 93 43 | (-) 5721 | 0.011210 |
| 1 1 3 1 | 18 43 1 1 | 96 43 | (-) 5724 | -0.007141 |
| 1 1 3 1 | 20 43 1 1 | 98 43 | (-) 5726 | 0.007025 |
| 1 1 3 1 | 21 44 1 1 | 99 44 | (-) 5861 | -0.007403 |
| 1 1 3 1 | 52 44 1 1 | 130 44 | (-) 5892 | -0.007490 |
| 4 2 1 1 | 2 16 1 2 | 2 47 | (+) 27642 | 0.024374 |
| 4 2 1 1 | 3 16 1 2 | 3 47 | (+) 27643 | 0.013866 |
| 4 2 1 1 | 5 16 1 2 | 5 47 | (+) 27645 | -0.013941 |
| 4 2 1 1 | 8 16 1 2 | 8 47 | (+) 27648 | 0.008604 |
| 4 2 1 1 | 10 16 1 2 | 10 47 | (+) 27650 | -0.007719 |
| 3 2 2 1 | 4 17 1 2 | 36 48 | (+) 27770 | -0.008255 |
| 3 2 2 1 | 5 17 1 2 | 37 48 | (+) 27771 | 0.014944 |
| 3 2 2 1 | 6 17 1 2 | 38 48 | (+) 27772 | 0.014108 |
| 3 2 2 1 | 7 17 1 2 | 39 48 | (+) 27773 | 0.017604 |
| 3 2 2 1 | 10 17 1 2 | 42 48 | (+) 27776 | -0.015431 |
| 3 2 2 1 | 11 17 1 2 | 43 48 | (+) 27777 | -0.010549 |
| 3 2 2 1 | 13 17 1 2 | 45 48 | (+) 27779 | 0.009458 |
| 2 2 3 1 | 27 15 1 2 | 90 46 | (+) 27636 | 0.012811 |
| 2 2 3 1 | 28 15 1 2 | 91 46 | (+) 27637 | -0.022419 |
| 2 2 3 1 | 29 15 1 2 | 92 46 | (+) 27638 | -0.022493 |
| 2 2 3 1 | 30 15 1 2 | 93 46 | (+) 27639 | -0.025238 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.197182
Printed all double excitations greater than 0.006691
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.311541
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.311521 8.476930
Converged root to diff. 0.000020 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -106.834603489083904
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4769 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5031 %
Double Excitation Contribution (+/-): 0.6892 % / 1.8077 %
||T1||/||T2|| : 6.2490
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 | | 0.745518 |
| 1 3 | 3 1 | 81 | | -0.514987 |
| 1 3 | 6 1 | 84 | | -0.211705 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 15 46 2 2 | 46 102 | (-) 13580 | 0.008840 |
| 3 1 1 1 | 21 46 2 2 | 52 102 | (-) 13586 | -0.010098 |
| 3 1 1 1 | 31 46 2 2 | 62 102 | (-) 13596 | -0.006945 |
| 3 1 1 1 | 17 47 1 2 | 17 103 | (-) 13685 | 0.012674 |
| 3 1 1 1 | 18 47 1 2 | 18 103 | (-) 13686 | -0.022934 |
| 3 1 1 1 | 19 47 1 2 | 19 103 | (-) 13687 | -0.022063 |
| 3 1 1 1 | 20 47 1 2 | 20 103 | (-) 13688 | -0.027255 |
| 3 1 1 1 | 23 47 1 2 | 23 103 | (-) 13691 | 0.024671 |
| 3 1 1 1 | 24 47 1 2 | 24 103 | (-) 13692 | 0.016472 |
| 3 1 1 1 | 26 47 1 2 | 26 103 | (-) 13694 | -0.015376 |
| 3 1 1 1 | 29 47 1 2 | 29 103 | (-) 13697 | 0.009467 |
| 3 1 1 1 | 31 47 1 2 | 31 103 | (-) 13699 | -0.008581 |
| 3 1 1 1 | 17 47 2 2 | 48 103 | (-) 13716 | 0.013256 |
| 3 1 1 1 | 18 47 2 2 | 49 103 | (-) 13717 | -0.024312 |
| 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | -0.024646 |
| 3 1 1 1 | 20 47 2 2 | 51 103 | (-) 13719 | -0.030155 |
| 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | 0.029087 |
| 3 1 1 1 | 24 47 2 2 | 55 103 | (-) 13723 | 0.019354 |
| 3 1 1 1 | 25 47 2 2 | 56 103 | (-) 13724 | -0.007858 |
| 3 1 1 1 | 26 47 2 2 | 57 103 | (-) 13725 | -0.019079 |
| 3 1 1 1 | 29 47 2 2 | 60 103 | (-) 13728 | 0.011855 |
| 3 1 1 1 | 31 47 2 2 | 62 103 | (-) 13730 | -0.010666 |
| 3 1 1 1 | 16 49 2 2 | 47 105 | (-) 13983 | -0.013728 |
| 3 1 1 1 | 22 49 2 2 | 53 105 | (-) 13989 | -0.013750 |
| 3 1 1 1 | 25 49 2 2 | 56 105 | (-) 13992 | -0.010438 |
| 3 1 1 1 | 30 49 2 2 | 61 105 | (-) 13997 | -0.007646 |
| 3 1 1 1 | 1 50 1 2 | 1 106 | (-) 14071 | -0.013959 |
| 3 1 1 1 | 3 50 1 2 | 3 106 | (-) 14073 | 0.013108 |
| 3 1 1 1 | 6 50 1 2 | 6 106 | (-) 14076 | -0.008178 |
| 3 1 1 1 | 8 50 1 2 | 8 106 | (-) 14078 | 0.007445 |
| 3 1 1 1 | 27 53 1 2 | 27 109 | (+) 14499 | 0.007056 |
| 3 1 1 1 | 20 55 2 2 | 51 111 | (+) 14791 | 0.006944 |
| 4 1 2 1 | 2 47 1 2 | 64 103 | (-) 13732 | -0.008354 |
| 4 1 2 1 | 1 48 1 2 | 63 104 | (-) 13865 | -0.006377 |
| 4 1 2 1 | 5 54 1 2 | 67 110 | (+) 14673 | 0.018353 |
| 4 1 2 1 | 7 54 1 2 | 69 110 | (+) 14675 | -0.011521 |
| 1 1 3 1 | 43 35 1 2 | 121 91 | (-) 12181 | -0.007423 |
| 1 1 3 1 | 18 46 1 2 | 96 102 | (-) 13630 | -0.006953 |
| 1 1 3 1 | 23 46 1 2 | 101 102 | (-) 13635 | 0.021174 |
| 1 1 3 1 | 29 46 1 2 | 107 102 | (-) 13641 | 0.020791 |
| 1 1 3 1 | 32 46 1 2 | 110 102 | (-) 13644 | 0.015649 |
| 1 1 3 1 | 34 46 1 2 | 112 102 | (-) 13646 | -0.006675 |
| 1 1 3 1 | 37 46 1 2 | 115 102 | (-) 13649 | 0.010648 |
| 1 1 3 1 | 46 46 1 2 | 124 102 | (-) 13658 | 0.008142 |
| 1 1 3 1 | 13 48 1 2 | 91 104 | (-) 13893 | 0.006598 |
| 1 1 3 1 | 16 48 1 2 | 94 104 | (-) 13896 | -0.007262 |
| 1 1 3 1 | 54 48 1 2 | 132 104 | (-) 13934 | 0.006991 |
| 1 1 3 1 | 19 49 1 2 | 97 105 | (-) 14033 | -0.008570 |
| 1 1 3 1 | 20 49 1 2 | 98 105 | (-) 14034 | 0.015818 |
| 1 1 3 1 | 21 49 1 2 | 99 105 | (-) 14035 | 0.014532 |
| 1 1 3 1 | 22 49 1 2 | 100 105 | (-) 14036 | 0.019278 |
| 1 1 3 1 | 25 49 1 2 | 103 105 | (-) 14039 | -0.016277 |
| 1 1 3 1 | 26 49 1 2 | 104 105 | (-) 14040 | -0.012264 |
| 1 1 3 1 | 28 49 1 2 | 106 105 | (-) 14042 | 0.010647 |
| 1 1 3 1 | 31 49 1 2 | 109 105 | (-) 14045 | -0.006579 |
| 1 1 3 1 | 50 49 1 2 | 128 105 | (-) 14064 | -0.008702 |
| 1 1 3 1 | 51 49 1 2 | 129 105 | (-) 14065 | 0.016218 |
| 1 1 3 1 | 52 49 1 2 | 130 105 | (-) 14066 | 0.016220 |
| 1 1 3 1 | 53 49 1 2 | 131 105 | (-) 14067 | 0.020696 |
| 1 1 3 1 | 56 49 1 2 | 134 105 | (-) 14070 | -0.019246 |
| 1 1 3 1 | 6 53 1 2 | 84 109 | (-) 14556 | 0.006708 |
| 1 1 3 1 | 8 53 1 2 | 86 109 | (-) 14558 | 0.008688 |
| 1 1 3 1 | 39 53 1 2 | 117 109 | (-) 14589 | 0.008515 |
| 1 1 3 1 | 42 53 1 2 | 120 109 | (-) 14592 | -0.007131 |
| 1 1 3 1 | 43 53 1 2 | 121 109 | (-) 14593 | -0.006544 |
| 3 2 1 2 | 8 6 2 1 | 39 118 | (+) 15717 | 0.018445 |
| 3 2 1 2 | 10 6 2 1 | 41 118 | (+) 15719 | -0.012067 |
| 3 2 1 2 | 23 7 1 1 | 23 119 | (+) 15835 | -0.007678 |
| 3 2 1 2 | 25 10 1 1 | 25 122 | (+) 16239 | 0.013575 |
| 3 2 1 2 | 27 10 1 1 | 27 122 | (+) 16241 | -0.008961 |
| 3 2 1 2 | 18 28 2 1 | 49 140 | (+) 18675 | 0.006778 |
| 1 2 3 2 | 13 16 1 1 | 91 128 | (+) 17109 | 0.009499 |
| 1 2 3 2 | 15 16 1 1 | 93 128 | (+) 17111 | -0.006838 |
| 1 2 3 2 | 9 26 1 1 | 87 138 | (-) 18445 | 0.007423 |
| 4 1 1 2 | 15 32 2 1 | 31 94 | (+) 32089 | -0.019569 |
| 4 1 1 2 | 3 38 1 1 | 3 100 | (+) 32625 | 0.021307 |
| 4 1 1 2 | 5 38 1 1 | 5 100 | (+) 32627 | -0.013698 |
| 4 1 1 2 | 13 42 2 1 | 29 104 | (+) 33027 | -0.012845 |
| 4 1 1 2 | 15 42 2 1 | 31 104 | (+) 33029 | 0.008797 |
| 3 1 2 2 | 13 29 1 1 | 45 91 | (+) 31821 | 0.011072 |
| 3 1 2 2 | 15 29 1 1 | 47 91 | (+) 31823 | -0.007047 |
| 3 1 2 2 | 1 32 1 1 | 33 94 | (+) 32091 | 0.012486 |
| 3 1 2 2 | 11 39 1 1 | 43 101 | (+) 32759 | 0.014111 |
| 3 1 2 2 | 13 39 1 1 | 45 101 | (+) 32761 | -0.010462 |
| 3 1 2 2 | 23 46 1 1 | 55 108 | (+) 33429 | 0.007863 |
| 3 1 2 2 | 9 49 1 1 | 41 111 | (+) 33697 | -0.007210 |
| 2 1 3 2 | 22 30 1 1 | 85 92 | (+) 31955 | -0.019941 |
| 2 1 3 2 | 24 30 1 1 | 87 92 | (+) 31957 | 0.013032 |
| 2 1 3 2 | 8 33 1 1 | 71 95 | (+) 32223 | -0.023638 |
| 2 1 3 2 | 10 33 1 1 | 73 95 | (+) 32225 | 0.016176 |
| 2 1 3 2 | 13 33 1 1 | 76 95 | (+) 32228 | 0.006649 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9404
Printed all single excitations greater than 0.197487
Printed all double excitations greater than 0.006321
*******************************************************************************
--------------------------
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= 0.456978
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3842114203 10.4549245769
2 0.3856658854 10.4945025852
3 0.4561428323 12.4122778655
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.761913508884717
@@ 4 2 -106.760459043797098
@@ 4 3 -106.689982096886169
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4549 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7401 %
Double Excitation Contribution : 7.2599 %
||T1||/||T2|| : 3.5741
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 | | 0.536295 |
| 2 3 | 2 1 | 65 | | -0.362874 |
| 3 2 | 1 1 | 33 | | 0.536294 |
| 3 2 | 2 1 | 34 | | -0.362874 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | -0.012681 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.011558 |
| 4 1 1 1 | 5 5 1 2 | 5 61 | 23601 | -0.014471 |
| 4 1 1 1 | 14 5 1 2 | 14 61 | 23610 | -0.011958 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.014348 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.024908 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.024071 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.029879 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | 0.011419 |
| 4 1 1 1 | 2 11 1 2 | 2 67 | 24162 | -0.011104 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | 0.014339 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.020803 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.036754 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.037540 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.043613 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.043574 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | -0.026279 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.012719 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | 0.027320 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | -0.016872 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | 0.014957 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | 0.012337 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.027768 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | 0.018876 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | -0.018150 |
| 3 1 2 1 | 7 7 1 2 | 39 63 | 23823 | 0.011238 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.014339 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.023473 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.021582 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.026871 |
| 2 1 3 1 | 17 4 1 2 | 80 60 | 23582 | 0.011179 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.032602 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | -0.031107 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | -0.023074 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.019811 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.033802 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.033855 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.038323 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.037377 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | -0.021638 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | 0.021972 |
| 2 1 3 1 | 21 5 1 2 | 84 61 | 23680 | -0.013466 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | 0.012029 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | 0.019622 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | 0.019267 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | 0.014426 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.023564 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | 0.016235 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | -0.014722 |
| 4 2 1 2 | 6 6 2 1 | 22 118 | 28976 | 0.011179 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.032602 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.020803 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.036754 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.037540 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.043613 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.043574 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | -0.026279 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.012719 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.027320 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | -0.016872 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.014957 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | 0.012337 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | 0.019622 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | 0.019267 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.014426 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.024908 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.024071 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.029879 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.027768 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | 0.018876 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.018150 |
| 4 2 1 2 | 12 9 1 1 | 12 121 | 29248 | 0.011238 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | -0.031107 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.023074 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.011558 |
| 3 2 2 2 | 9 6 1 1 | 41 118 | 28995 | -0.014471 |
| 3 2 2 2 | 18 6 1 1 | 50 118 | 29004 | -0.011958 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.014339 |
| 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | -0.012681 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | 0.014339 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.019811 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.033802 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.033855 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.038323 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.037378 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | -0.021638 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.021972 |
| 2 2 3 2 | 26 6 1 1 | 89 118 | 29043 | -0.013466 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | 0.012029 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.023473 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.021582 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.026871 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.023564 |
| 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | 0.016235 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.014722 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | 0.014348 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | 0.011419 |
| 2 2 3 2 | 6 12 1 1 | 69 124 | 29587 | -0.011104 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9455
Printed all single excitations greater than 0.192603
Printed all double excitations greater than 0.010778
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4945 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9222 %
Double Excitation Contribution : 7.0778 %
||T1||/||T2|| : 3.6234
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 | | 0.539437 |
| 2 3 | 2 1 | 65 | | -0.360570 |
| 3 2 | 1 1 | 33 | | -0.539437 |
| 3 2 | 2 1 | 34 | | 0.360570 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 13 1 1 1 | 91 1 | 91 | 0.010811 |
| 1 2 3 1 | 49 1 1 1 | 127 1 | 127 | 0.010811 |
| 3 1 1 2 | 1 9 1 1 | 1 71 | 9381 | -0.010811 |
| 3 1 1 2 | 1 45 1 1 | 1 107 | 14205 | 0.010811 |
| 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | 0.012728 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | -0.011623 |
| 4 1 1 1 | 5 5 1 2 | 5 61 | 23601 | 0.014546 |
| 4 1 1 1 | 14 5 1 2 | 14 61 | 23610 | 0.012016 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | -0.011800 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | 0.023025 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.022970 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.028932 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | -0.010819 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | -0.014406 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | 0.019842 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | -0.036155 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.037344 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | -0.043465 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | 0.043635 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | 0.026271 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | -0.012788 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.027374 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | 0.016902 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.014982 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.012373 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.027165 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | -0.018492 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.017839 |
| 3 1 2 1 | 7 7 1 2 | 39 63 | 23823 | -0.011044 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | -0.014057 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | 0.023025 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.021310 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.026519 |
| 2 1 3 1 | 17 4 1 2 | 80 60 | 23582 | -0.011247 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.032800 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | 0.031287 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.023199 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | 0.019842 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | -0.033898 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.033996 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | -0.038508 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | 0.037610 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | 0.021776 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.022123 |
| 2 1 3 1 | 21 5 1 2 | 84 61 | 23680 | 0.013562 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | -0.012126 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | -0.019474 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | -0.019117 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.014308 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.023428 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | -0.016136 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.014668 |
| 4 2 1 2 | 6 6 2 1 | 22 118 | 28976 | 0.011247 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.032800 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.019842 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.036155 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.037344 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.043465 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.043635 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | -0.026271 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.012788 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.027374 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | -0.016902 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.014982 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | 0.012373 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | 0.019474 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | 0.019117 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.014308 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.023025 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.022970 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.028932 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.027165 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | 0.018492 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.017839 |
| 4 2 1 2 | 12 9 1 1 | 12 121 | 29248 | 0.011044 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | -0.031287 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.023199 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.011623 |
| 3 2 2 2 | 9 6 1 1 | 41 118 | 28995 | -0.014546 |
| 3 2 2 2 | 18 6 1 1 | 50 118 | 29004 | -0.012016 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.014057 |
| 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | -0.012728 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | 0.014406 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.019842 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.033898 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.033996 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.038508 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.037610 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | -0.021776 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.022123 |
| 2 2 3 2 | 26 6 1 1 | 89 118 | 29043 | -0.013562 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | 0.012126 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.023025 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.021310 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.026519 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.023428 |
| 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | 0.016136 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.014668 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | 0.011800 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | 0.010819 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9470
Printed all single excitations greater than 0.192792
Printed all double excitations greater than 0.010642
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.4123 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5146 %
Double Excitation Contribution : 7.4854 %
||T1||/||T2|| : 3.5156
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 | | 0.317915 |
| 2 3 | 2 1 | 65 | | 0.412049 |
| 3 2 | 1 1 | 33 | | 0.317915 |
| 3 2 | 2 1 | 34 | | 0.412050 |
| 4 1 | 1 2 | 17 | | 0.558915 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 6 31 2 1 | 22 31 | 20798 | 0.013146 |
| 4 1 1 1 | 10 31 2 1 | 26 31 | 20802 | -0.013083 |
| 4 1 1 1 | 11 31 2 1 | 27 31 | 20803 | -0.039167 |
| 4 1 1 1 | 13 31 2 1 | 29 31 | 20805 | -0.011383 |
| 4 1 1 1 | 14 31 2 1 | 30 31 | 20806 | -0.011416 |
| 4 1 1 1 | 14 32 1 1 | 14 32 | 20884 | -0.020237 |
| 4 1 1 1 | 15 32 1 1 | 15 32 | 20885 | 0.035936 |
| 4 1 1 1 | 16 32 1 1 | 16 32 | 20886 | 0.036300 |
| 4 1 1 1 | 1 32 2 1 | 17 32 | 20887 | 0.041792 |
| 4 1 1 1 | 4 32 2 1 | 20 32 | 20890 | -0.041530 |
| 4 1 1 1 | 5 32 2 1 | 21 32 | 20891 | -0.024060 |
| 4 1 1 1 | 7 32 2 1 | 23 32 | 20893 | 0.024445 |
| 4 1 1 1 | 10 32 2 1 | 26 32 | 20896 | -0.015529 |
| 4 1 1 1 | 12 32 2 1 | 28 32 | 20898 | 0.015138 |
| 4 1 1 1 | 6 6 2 2 | 22 62 | 23712 | 0.010951 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | -0.014375 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | 0.028460 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.027590 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.033811 |
| 4 1 1 1 | 2 11 1 2 | 2 67 | 24162 | 0.014007 |
| 4 1 1 1 | 5 11 1 2 | 5 67 | 24165 | -0.011229 |
| 4 1 1 1 | 15 11 2 2 | 31 67 | 24191 | 0.012242 |
| 3 1 2 1 | 1 31 1 1 | 33 31 | 20809 | -0.041041 |
| 3 1 2 1 | 4 31 1 1 | 36 31 | 20812 | -0.030390 |
| 3 1 2 1 | 6 31 1 1 | 38 31 | 20814 | 0.013601 |
| 3 1 2 1 | 9 31 1 1 | 41 31 | 20817 | -0.021175 |
| 3 1 2 1 | 12 31 1 1 | 44 31 | 20820 | 0.011996 |
| 3 1 2 1 | 18 31 1 1 | 50 31 | 20826 | -0.016032 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.012663 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.021356 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.023205 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.025342 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.026941 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | -0.014797 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | 0.016428 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.032468 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | -0.020838 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.020892 |
| 3 1 2 1 | 7 7 1 2 | 39 63 | 23823 | -0.012912 |
| 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | 0.011469 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | -0.012465 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | 0.026734 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.024329 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.030138 |
| 3 1 2 1 | 1 11 1 2 | 33 67 | 24193 | 0.013166 |
| 2 1 3 1 | 3 30 1 1 | 66 30 | 20748 | -0.014502 |
| 2 1 3 1 | 9 30 1 1 | 72 30 | 20754 | 0.016430 |
| 2 1 3 1 | 19 30 1 1 | 82 30 | 20764 | 0.013378 |
| 2 1 3 1 | 14 31 1 1 | 77 31 | 20853 | -0.020237 |
| 2 1 3 1 | 15 31 1 1 | 78 31 | 20854 | 0.035936 |
| 2 1 3 1 | 16 31 1 1 | 79 31 | 20855 | 0.036300 |
| 2 1 3 1 | 17 31 1 1 | 80 31 | 20856 | 0.041792 |
| 2 1 3 1 | 20 31 1 1 | 83 31 | 20859 | -0.041530 |
| 2 1 3 1 | 21 31 1 1 | 84 31 | 20860 | -0.024060 |
| 2 1 3 1 | 23 31 1 1 | 86 31 | 20862 | 0.024445 |
| 2 1 3 1 | 26 31 1 1 | 89 31 | 20865 | -0.015529 |
| 2 1 3 1 | 28 31 1 1 | 91 31 | 20867 | 0.015138 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.020924 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | -0.019627 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | -0.014525 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.012104 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.018859 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.021108 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.021613 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.023231 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | -0.011647 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | 0.013104 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | -0.023698 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | -0.023024 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.017215 |
| 2 1 3 1 | 22 6 1 2 | 85 62 | 23775 | -0.011311 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.027486 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | -0.017604 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.016849 |
| 2 1 3 1 | 31 10 1 2 | 94 66 | 24160 | 0.012058 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.020924 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.012663 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.021356 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.023205 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.025342 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.026941 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | -0.014797 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.016428 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | -0.023698 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | -0.023024 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | -0.017215 |
| 4 2 1 2 | 11 8 2 1 | 27 120 | 29169 | -0.011311 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | 0.028460 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | 0.027590 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.033811 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.032468 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | -0.020838 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | 0.020891 |
| 4 2 1 2 | 12 9 1 1 | 12 121 | 29248 | -0.012912 |
| 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | 0.011469 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | -0.019627 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.014525 |
| 3 2 2 2 | 26 7 1 1 | 58 119 | 29106 | 0.010951 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.012465 |
| 3 2 2 2 | 4 12 1 1 | 36 124 | 29554 | 0.012241 |
| 3 2 2 2 | 6 12 1 1 | 38 124 | 29556 | 0.013166 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.012104 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.018859 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.021108 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.021613 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.023231 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | -0.011647 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.013104 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | 0.026734 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | 0.024329 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.030138 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.027486 |
| 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | -0.017604 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | 0.016849 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.014375 |
| 2 2 3 2 | 4 12 1 1 | 67 124 | 29585 | 0.012058 |
| 2 2 3 2 | 6 12 1 1 | 69 124 | 29587 | 0.014007 |
| 2 2 3 2 | 9 12 1 1 | 72 124 | 29590 | -0.011229 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9550
Printed all single excitations greater than 0.192369
Printed all double excitations greater than 0.010944
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= 0.456143
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.384210 10.454885
2 0.385664 10.494460
3 0.456141 12.412221
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -106.689984189898709
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4549 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7401 %
Double Excitation Contribution : 7.2599 %
||T1||/||T2|| : 3.5741
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 | | 0.536296 |
| 2 3 | 2 1 | 65 | | -0.362873 |
| 3 2 | 1 1 | 33 | | 0.536295 |
| 3 2 | 2 1 | 34 | | -0.362873 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | -0.012681 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.011558 |
| 4 1 1 1 | 5 5 1 2 | 5 61 | 23601 | -0.014471 |
| 4 1 1 1 | 14 5 1 2 | 14 61 | 23610 | -0.011958 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.014348 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.024908 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.024071 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.029879 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | 0.011419 |
| 4 1 1 1 | 2 11 1 2 | 2 67 | 24162 | -0.011104 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | 0.014339 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.020803 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.036754 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.037540 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.043613 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.043574 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | -0.026279 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.012719 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | 0.027320 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | -0.016872 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | 0.014957 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | 0.012337 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.027768 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | 0.018876 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | -0.018150 |
| 3 1 2 1 | 7 7 1 2 | 39 63 | 23823 | 0.011237 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.014339 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.023473 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.021582 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.026871 |
| 2 1 3 1 | 17 4 1 2 | 80 60 | 23582 | 0.011179 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.032602 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | -0.031107 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | -0.023074 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.019811 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.033802 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.033855 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.038323 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.037378 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | -0.021638 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | 0.021972 |
| 2 1 3 1 | 21 5 1 2 | 84 61 | 23680 | -0.013466 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | 0.012029 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | 0.019622 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | 0.019267 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | 0.014426 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.023564 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | 0.016235 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | -0.014722 |
| 4 2 1 2 | 6 6 2 1 | 22 118 | 28976 | 0.011179 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.032602 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.020803 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.036754 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.037540 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.043613 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.043574 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | -0.026279 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.012720 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.027320 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | -0.016872 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.014957 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | 0.012337 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | 0.019622 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | 0.019267 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.014426 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.024908 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.024071 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.029879 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.027768 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | 0.018876 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.018150 |
| 4 2 1 2 | 12 9 1 1 | 12 121 | 29248 | 0.011237 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | -0.031107 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.023074 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.011558 |
| 3 2 2 2 | 9 6 1 1 | 41 118 | 28995 | -0.014471 |
| 3 2 2 2 | 18 6 1 1 | 50 118 | 29004 | -0.011958 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.014339 |
| 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | -0.012681 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | 0.014339 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.019811 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.033802 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.033856 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.038323 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.037378 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | -0.021638 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.021973 |
| 2 2 3 2 | 26 6 1 1 | 89 118 | 29043 | -0.013466 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | 0.012029 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.023473 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.021582 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.026871 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.023564 |
| 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | 0.016235 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.014722 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | 0.014348 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | 0.011419 |
| 2 2 3 2 | 6 12 1 1 | 69 124 | 29587 | -0.011104 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9455
Printed all single excitations greater than 0.192603
Printed all double excitations greater than 0.010778
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4945 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9222 %
Double Excitation Contribution : 7.0778 %
||T1||/||T2|| : 3.6234
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 | | 0.539437 |
| 2 3 | 2 1 | 65 | | -0.360570 |
| 3 2 | 1 1 | 33 | | -0.539437 |
| 3 2 | 2 1 | 34 | | 0.360570 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 13 1 1 1 | 91 1 | 91 | 0.010811 |
| 1 2 3 1 | 49 1 1 1 | 127 1 | 127 | 0.010811 |
| 3 1 1 2 | 1 9 1 1 | 1 71 | 9381 | -0.010811 |
| 3 1 1 2 | 1 45 1 1 | 1 107 | 14205 | 0.010811 |
| 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | 0.012728 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | -0.011623 |
| 4 1 1 1 | 5 5 1 2 | 5 61 | 23601 | 0.014546 |
| 4 1 1 1 | 14 5 1 2 | 14 61 | 23610 | 0.012016 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | -0.011800 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | 0.023025 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.022970 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.028932 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | -0.010819 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | -0.014406 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | 0.019842 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | -0.036155 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.037344 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | -0.043465 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | 0.043635 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | 0.026271 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | -0.012788 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.027374 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | 0.016902 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.014982 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.012373 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.027165 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | -0.018492 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.017839 |
| 3 1 2 1 | 7 7 1 2 | 39 63 | 23823 | -0.011044 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | -0.014057 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | 0.023025 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.021310 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.026519 |
| 2 1 3 1 | 17 4 1 2 | 80 60 | 23582 | -0.011247 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.032800 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | 0.031287 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.023199 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | 0.019842 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | -0.033898 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.033996 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | -0.038508 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | 0.037610 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | 0.021776 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.022123 |
| 2 1 3 1 | 21 5 1 2 | 84 61 | 23680 | 0.013562 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | -0.012126 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | -0.019474 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | -0.019117 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.014308 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.023428 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | -0.016136 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.014668 |
| 4 2 1 2 | 6 6 2 1 | 22 118 | 28976 | 0.011247 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.032800 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.019842 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.036155 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.037344 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.043465 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.043635 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | -0.026271 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.012788 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.027374 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | -0.016902 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.014982 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | 0.012373 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | 0.019474 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | 0.019117 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.014308 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.023025 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.022970 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.028932 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.027165 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | 0.018492 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.017839 |
| 4 2 1 2 | 12 9 1 1 | 12 121 | 29248 | 0.011044 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | -0.031287 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.023199 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.011623 |
| 3 2 2 2 | 9 6 1 1 | 41 118 | 28995 | -0.014546 |
| 3 2 2 2 | 18 6 1 1 | 50 118 | 29004 | -0.012016 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.014057 |
| 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | -0.012728 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | 0.014406 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.019842 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.033898 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.033996 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.038508 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.037610 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | -0.021776 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.022123 |
| 2 2 3 2 | 26 6 1 1 | 89 118 | 29043 | -0.013562 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | 0.012126 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.023025 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.021310 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.026519 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.023428 |
| 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | 0.016136 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.014668 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | 0.011800 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | 0.010819 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9470
Printed all single excitations greater than 0.192792
Printed all double excitations greater than 0.010642
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.4122 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5146 %
Double Excitation Contribution : 7.4854 %
||T1||/||T2|| : 3.5156
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 | | 0.317912 |
| 2 3 | 2 1 | 65 | | 0.412051 |
| 3 2 | 1 1 | 33 | | 0.317913 |
| 3 2 | 2 1 | 34 | | 0.412052 |
| 4 1 | 1 2 | 17 | | 0.558915 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 6 31 2 1 | 22 31 | 20798 | 0.013146 |
| 4 1 1 1 | 10 31 2 1 | 26 31 | 20802 | -0.013083 |
| 4 1 1 1 | 11 31 2 1 | 27 31 | 20803 | -0.039167 |
| 4 1 1 1 | 13 31 2 1 | 29 31 | 20805 | -0.011383 |
| 4 1 1 1 | 14 31 2 1 | 30 31 | 20806 | -0.011416 |
| 4 1 1 1 | 14 32 1 1 | 14 32 | 20884 | -0.020237 |
| 4 1 1 1 | 15 32 1 1 | 15 32 | 20885 | 0.035936 |
| 4 1 1 1 | 16 32 1 1 | 16 32 | 20886 | 0.036300 |
| 4 1 1 1 | 1 32 2 1 | 17 32 | 20887 | 0.041792 |
| 4 1 1 1 | 4 32 2 1 | 20 32 | 20890 | -0.041530 |
| 4 1 1 1 | 5 32 2 1 | 21 32 | 20891 | -0.024060 |
| 4 1 1 1 | 7 32 2 1 | 23 32 | 20893 | 0.024445 |
| 4 1 1 1 | 10 32 2 1 | 26 32 | 20896 | -0.015529 |
| 4 1 1 1 | 12 32 2 1 | 28 32 | 20898 | 0.015138 |
| 4 1 1 1 | 6 6 2 2 | 22 62 | 23712 | 0.010951 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | -0.014375 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | 0.028460 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.027590 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.033811 |
| 4 1 1 1 | 2 11 1 2 | 2 67 | 24162 | 0.014007 |
| 4 1 1 1 | 5 11 1 2 | 5 67 | 24165 | -0.011229 |
| 4 1 1 1 | 15 11 2 2 | 31 67 | 24191 | 0.012242 |
| 3 1 2 1 | 1 31 1 1 | 33 31 | 20809 | -0.041041 |
| 3 1 2 1 | 4 31 1 1 | 36 31 | 20812 | -0.030390 |
| 3 1 2 1 | 6 31 1 1 | 38 31 | 20814 | 0.013601 |
| 3 1 2 1 | 9 31 1 1 | 41 31 | 20817 | -0.021175 |
| 3 1 2 1 | 12 31 1 1 | 44 31 | 20820 | 0.011996 |
| 3 1 2 1 | 18 31 1 1 | 50 31 | 20826 | -0.016032 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.012663 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.021356 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.023205 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.025342 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.026941 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | -0.014797 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | 0.016428 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.032469 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | -0.020839 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.020892 |
| 3 1 2 1 | 7 7 1 2 | 39 63 | 23823 | -0.012912 |
| 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | 0.011469 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | -0.012465 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | 0.026734 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.024329 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.030138 |
| 3 1 2 1 | 1 11 1 2 | 33 67 | 24193 | 0.013166 |
| 2 1 3 1 | 3 30 1 1 | 66 30 | 20748 | -0.014502 |
| 2 1 3 1 | 9 30 1 1 | 72 30 | 20754 | 0.016430 |
| 2 1 3 1 | 19 30 1 1 | 82 30 | 20764 | 0.013378 |
| 2 1 3 1 | 14 31 1 1 | 77 31 | 20853 | -0.020237 |
| 2 1 3 1 | 15 31 1 1 | 78 31 | 20854 | 0.035936 |
| 2 1 3 1 | 16 31 1 1 | 79 31 | 20855 | 0.036300 |
| 2 1 3 1 | 17 31 1 1 | 80 31 | 20856 | 0.041792 |
| 2 1 3 1 | 20 31 1 1 | 83 31 | 20859 | -0.041530 |
| 2 1 3 1 | 21 31 1 1 | 84 31 | 20860 | -0.024060 |
| 2 1 3 1 | 23 31 1 1 | 86 31 | 20862 | 0.024445 |
| 2 1 3 1 | 26 31 1 1 | 89 31 | 20865 | -0.015529 |
| 2 1 3 1 | 28 31 1 1 | 91 31 | 20867 | 0.015138 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.020924 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | -0.019627 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | -0.014525 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.012104 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.018859 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.021108 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.021613 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.023231 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | -0.011647 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | 0.013104 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | -0.023698 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | -0.023024 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.017215 |
| 2 1 3 1 | 22 6 1 2 | 85 62 | 23775 | -0.011311 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.027486 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | -0.017604 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.016849 |
| 2 1 3 1 | 31 10 1 2 | 94 66 | 24160 | 0.012058 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.020924 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.012663 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.021356 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.023205 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.025342 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.026941 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | -0.014797 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.016428 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | -0.023698 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | -0.023024 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | -0.017215 |
| 4 2 1 2 | 11 8 2 1 | 27 120 | 29169 | -0.011311 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | 0.028460 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | 0.027590 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.033811 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.032468 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | -0.020838 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | 0.020892 |
| 4 2 1 2 | 12 9 1 1 | 12 121 | 29248 | -0.012912 |
| 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | 0.011469 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | -0.019627 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.014525 |
| 3 2 2 2 | 26 7 1 1 | 58 119 | 29106 | 0.010951 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.012465 |
| 3 2 2 2 | 4 12 1 1 | 36 124 | 29554 | 0.012242 |
| 3 2 2 2 | 6 12 1 1 | 38 124 | 29556 | 0.013166 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.012104 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.018859 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.021108 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.021612 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.023231 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | -0.011647 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.013104 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | 0.026734 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | 0.024329 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.030138 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.027486 |
| 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | -0.017604 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | 0.016849 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.014375 |
| 2 2 3 2 | 4 12 1 1 | 67 124 | 29585 | 0.012058 |
| 2 2 3 2 | 6 12 1 1 | 69 124 | 29587 | 0.014007 |
| 2 2 3 2 | 9 12 1 1 | 72 124 | 29590 | -0.011229 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9550
Printed all single excitations greater than 0.192369
Printed all double excitations greater than 0.010944
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= 0.385664
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.384195 10.454472
2 0.385642 10.493851
Converged root to diff. 0.000022 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -106.760483004236235
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4545 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8697 %
Double Excitation Contribution : 7.1303 %
||T1||/||T2|| : 3.6090
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 | | 0.536791 |
| 2 3 | 2 1 | 65 | | -0.363041 |
| 3 2 | 1 1 | 33 | | 0.536790 |
| 3 2 | 2 1 | 34 | | -0.363041 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 13 1 1 1 | 91 1 | 91 | -0.010726 |
| 3 1 1 2 | 1 45 1 1 | 1 107 | 14205 | 0.010726 |
| 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | -0.012625 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.011501 |
| 4 1 1 1 | 5 5 1 2 | 5 61 | 23601 | -0.014429 |
| 4 1 1 1 | 14 5 1 2 | 14 61 | 23610 | -0.011992 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.014183 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.024611 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.023792 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.029601 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | 0.011364 |
| 4 1 1 1 | 2 11 1 2 | 2 67 | 24162 | -0.011050 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | 0.014311 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.020454 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.036189 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.037032 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.043123 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.043268 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | -0.026115 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.012676 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | 0.027259 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | -0.016859 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | 0.014963 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | 0.012370 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.027592 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | 0.018772 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | -0.018108 |
| 3 1 2 1 | 7 7 1 2 | 39 63 | 23823 | 0.011225 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.014151 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.023144 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.021277 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.026570 |
| 2 1 3 1 | 17 4 1 2 | 80 60 | 23582 | 0.010859 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.031919 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | -0.030755 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | -0.022941 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.019415 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.033164 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.033289 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.037778 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.037039 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | -0.021458 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | 0.021906 |
| 2 1 3 1 | 21 5 1 2 | 84 61 | 23680 | -0.013450 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | 0.012033 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | 0.019244 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | 0.019068 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | 0.014348 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.023377 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | 0.016120 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | -0.014678 |
| 4 2 1 2 | 6 6 2 1 | 22 118 | 28976 | 0.010859 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.031919 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.020454 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.036189 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.037032 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.043123 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.043268 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | -0.026115 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.012676 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.027259 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | -0.016859 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.014963 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | 0.012370 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | 0.019244 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | 0.019068 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.014348 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.024611 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.023792 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.029601 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.027592 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | 0.018772 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.018108 |
| 4 2 1 2 | 12 9 1 1 | 12 121 | 29248 | 0.011225 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | -0.030755 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.022941 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.011501 |
| 3 2 2 2 | 9 6 1 1 | 41 118 | 28995 | -0.014429 |
| 3 2 2 2 | 18 6 1 1 | 50 118 | 29004 | -0.011992 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.014151 |
| 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | -0.012625 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | 0.014311 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.019415 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.033164 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.033289 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.037778 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.037039 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | -0.021458 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.021906 |
| 2 2 3 2 | 26 6 1 1 | 89 118 | 29043 | -0.013450 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | 0.012033 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.023144 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.021277 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.026570 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.023377 |
| 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | 0.016120 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.014678 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | 0.014183 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | 0.011364 |
| 2 2 3 2 | 6 12 1 1 | 69 124 | 29587 | -0.011050 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9457
Printed all single excitations greater than 0.192738
Printed all double excitations greater than 0.010681
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4939 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0542 %
Double Excitation Contribution : 6.9458 %
||T1||/||T2|| : 3.6602
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 | | 0.539935 |
| 2 3 | 2 1 | 65 | | -0.360721 |
| 3 2 | 1 1 | 33 | | -0.539935 |
| 3 2 | 2 1 | 34 | | 0.360721 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 13 1 1 1 | 91 1 | 91 | 0.010805 |
| 1 2 3 1 | 49 1 1 1 | 127 1 | 127 | 0.010805 |
| 3 1 1 2 | 1 9 1 1 | 1 71 | 9381 | -0.010805 |
| 3 1 1 2 | 1 45 1 1 | 1 107 | 14205 | 0.010805 |
| 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | 0.012671 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | -0.011568 |
| 4 1 1 1 | 5 5 1 2 | 5 61 | 23601 | 0.014504 |
| 4 1 1 1 | 14 5 1 2 | 14 61 | 23610 | 0.012053 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | -0.011554 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | 0.022683 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.022679 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.028643 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | -0.010771 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | -0.014377 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | 0.019436 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | -0.035555 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.036823 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | -0.042966 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | 0.043325 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | 0.026107 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | -0.012744 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.027313 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | 0.016891 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.014990 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.012407 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.026988 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | -0.018384 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.017796 |
| 3 1 2 1 | 7 7 1 2 | 39 63 | 23823 | -0.011031 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | -0.013860 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | 0.022683 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.020999 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.026210 |
| 2 1 3 1 | 17 4 1 2 | 80 60 | 23582 | -0.010925 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.032111 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | 0.030931 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.023067 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | 0.019436 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | -0.033248 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.033420 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | -0.037955 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | 0.037266 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | 0.021596 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.022056 |
| 2 1 3 1 | 21 5 1 2 | 84 61 | 23680 | 0.013548 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | -0.012132 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | -0.019100 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | -0.018919 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.014231 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.023237 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | -0.016019 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.014622 |
| 4 2 1 2 | 6 6 2 1 | 22 118 | 28976 | 0.010925 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.032111 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.019436 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.035555 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.036823 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.042966 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.043325 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | -0.026107 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.012744 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.027313 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | -0.016891 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.014990 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | 0.012407 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | 0.019100 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | 0.018919 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.014231 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.022683 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.022679 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.028643 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.026988 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | 0.018384 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.017796 |
| 4 2 1 2 | 12 9 1 1 | 12 121 | 29248 | 0.011031 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | -0.030931 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.023067 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.011568 |
| 3 2 2 2 | 9 6 1 1 | 41 118 | 28995 | -0.014504 |
| 3 2 2 2 | 18 6 1 1 | 50 118 | 29004 | -0.012053 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.013860 |
| 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | -0.012671 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | 0.014377 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.019436 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.033248 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.033420 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.037955 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.037266 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | -0.021596 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.022056 |
| 2 2 3 2 | 26 6 1 1 | 89 118 | 29043 | -0.013548 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | 0.012132 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.022683 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.020999 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.026210 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.023237 |
| 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | 0.016019 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.014622 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | 0.011554 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | 0.010771 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9470
Printed all single excitations greater than 0.192929
Printed all double excitations greater than 0.010542
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.384195
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.384192 10.454400
Converged root to diff. 0.000003 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -106.761932772352921
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4544 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8697 %
Double Excitation Contribution : 7.1303 %
||T1||/||T2|| : 3.6090
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 | | 0.536791 |
| 2 3 | 2 1 | 65 | | -0.363041 |
| 3 2 | 1 1 | 33 | | 0.536790 |
| 3 2 | 2 1 | 34 | | -0.363041 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 13 1 1 1 | 91 1 | 91 | -0.010726 |
| 3 1 1 2 | 1 45 1 1 | 1 107 | 14205 | 0.010726 |
| 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | -0.012625 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.011501 |
| 4 1 1 1 | 5 5 1 2 | 5 61 | 23601 | -0.014429 |
| 4 1 1 1 | 14 5 1 2 | 14 61 | 23610 | -0.011992 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.014183 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.024611 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.023792 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.029601 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | 0.011364 |
| 4 1 1 1 | 2 11 1 2 | 2 67 | 24162 | -0.011050 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | 0.014311 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.020454 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.036189 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.037032 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.043123 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.043268 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | -0.026115 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.012676 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | 0.027259 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | -0.016859 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | 0.014963 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | 0.012370 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.027592 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | 0.018772 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | -0.018108 |
| 3 1 2 1 | 7 7 1 2 | 39 63 | 23823 | 0.011225 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.014151 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.023144 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.021277 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.026570 |
| 2 1 3 1 | 17 4 1 2 | 80 60 | 23582 | 0.010859 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.031919 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | -0.030755 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | -0.022941 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.019415 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.033164 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.033289 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.037778 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.037039 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | -0.021458 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | 0.021906 |
| 2 1 3 1 | 21 5 1 2 | 84 61 | 23680 | -0.013450 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | 0.012033 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | 0.019244 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | 0.019068 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | 0.014348 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.023377 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | 0.016120 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | -0.014678 |
| 4 2 1 2 | 6 6 2 1 | 22 118 | 28976 | 0.010859 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.031919 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.020454 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.036189 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.037032 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.043123 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.043268 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | -0.026115 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.012676 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.027259 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | -0.016859 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.014963 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | 0.012370 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | 0.019244 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | 0.019068 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.014348 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.024611 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.023792 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.029601 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.027592 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | 0.018772 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.018108 |
| 4 2 1 2 | 12 9 1 1 | 12 121 | 29248 | 0.011225 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | -0.030755 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.022941 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.011501 |
| 3 2 2 2 | 9 6 1 1 | 41 118 | 28995 | -0.014429 |
| 3 2 2 2 | 18 6 1 1 | 50 118 | 29004 | -0.011992 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.014151 |
| 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | -0.012625 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | 0.014311 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.019415 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.033164 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.033289 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.037778 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.037039 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | -0.021458 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.021906 |
| 2 2 3 2 | 26 6 1 1 | 89 118 | 29043 | -0.013450 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | 0.012033 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.023144 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.021277 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.026570 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.023377 |
| 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | 0.016120 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.014678 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | 0.014183 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | 0.011364 |
| 2 2 3 2 | 6 12 1 1 | 69 124 | 29587 | -0.011050 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9457
Printed all single excitations greater than 0.192738
Printed all double excitations greater than 0.010681
*******************************************************************************
--------------------------
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= 0.455199
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3811200913 10.3708052352
2 0.3853068754 10.4847334266
3 0.4548607631 12.3773909871
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.765004837902396
@@ 4 2 -106.760818053779673
@@ 4 3 -106.691264166116483
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3708 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6355 %
Double Excitation Contribution (+/-): 0.5987 % / 1.7658 %
||T1||/||T2|| : 6.4259
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 | | 0.534129 |
| 2 3 | 2 1 | 65 | | -0.381069 |
| 3 2 | 1 1 | 33 | | 0.534138 |
| 3 2 | 2 1 | 34 | | -0.381079 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 14 4 2 2 | 30 60 | (-) 23532 | 0.006290 |
| 4 1 1 1 | 5 5 1 2 | 5 61 | (+) 23601 | -0.006402 |
| 4 1 1 1 | 5 5 1 2 | 5 61 | (-) 23601 | 0.007206 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | -0.006160 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.011987 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.012075 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.015146 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | -0.007125 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.009752 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.017796 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.018405 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.021463 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.021582 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | 0.013028 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.006331 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | -0.013583 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | 0.008399 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | -0.007457 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.014396 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | -0.009763 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | 0.009491 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.010471 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | -0.006248 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.010354 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | -0.008692 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.013255 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.014862 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.016169 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | -0.013878 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.015449 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | -0.010034 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | 0.011467 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.008706 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.009381 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.015928 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.013125 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.016367 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.015140 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.018652 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.016059 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.018407 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | (+) 23675 | -0.008917 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | (-) 23675 | 0.010654 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | 0.009182 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | -0.010877 |
| 2 1 3 1 | 21 5 1 2 | 84 61 | (-) 23680 | 0.006677 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | 0.009330 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | -0.010235 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | 0.008967 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | -0.010084 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | 0.006534 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | -0.007563 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.010164 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.012010 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | (+) 23849 | 0.006679 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | (-) 23849 | -0.008265 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | -0.006427 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | 0.007607 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | -0.014862 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | 0.016169 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.009752 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.017796 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.018404 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.021463 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.021582 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | 0.013028 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.006331 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.013583 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | 0.008399 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | -0.007457 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | 0.009330 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | -0.010235 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | 0.008966 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | -0.010083 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | 0.006534 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.007563 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.011986 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.012075 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.015145 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.014396 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | -0.009763 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.009491 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | -0.013878 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | 0.015449 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.010034 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.011467 |
| 3 2 2 2 | 9 6 1 1 | 41 118 | (+) 28995 | -0.006402 |
| 3 2 2 2 | 9 6 1 1 | 41 118 | (-) 28995 | 0.007206 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.009381 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.013125 |
| 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.006248 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.015140 |
| 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | 0.008691 |
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.009182 |
| 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | 0.006426 |
| 2 2 3 2 | 3 5 1 1 | 66 117 | (-) 28926 | 0.006290 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | -0.007125 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.008706 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.015927 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.016367 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.018651 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.018407 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | (-) 29038 | 0.010653 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.010877 |
| 2 2 3 2 | 26 6 1 1 | 89 118 | (-) 29043 | 0.006677 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.010470 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.010353 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.013254 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.012010 |
| 2 2 3 2 | 7 8 1 1 | 70 120 | (-) 29212 | -0.008264 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.007607 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | -0.006160 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.016059 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.010163 |
| 2 2 3 2 | 10 19 1 1 | 73 131 | (+) 30249 | 0.008917 |
| 2 2 3 2 | 11 19 1 1 | 74 131 | (+) 30250 | -0.006679 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9369
Printed all single excitations greater than 0.197621
Printed all double excitations greater than 0.006151
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4847 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5188 %
Double Excitation Contribution (+/-): 0.6331 % / 1.8481 %
||T1||/||T2|| : 6.2692
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 | | 0.551016 |
| 2 3 | 2 1 | 65 | | -0.370424 |
| 3 2 | 1 1 | 33 | | -0.551027 |
| 3 2 | 2 1 | 34 | | 0.370432 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 14 4 2 2 | 30 60 | (-) 23532 | -0.006512 |
| 4 1 1 1 | 5 5 1 2 | 5 61 | (+) 23601 | 0.006602 |
| 4 1 1 1 | 5 5 1 2 | 5 61 | (-) 23601 | -0.007432 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | 0.007244 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | -0.012597 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.012261 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.015187 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | 0.007360 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | -0.010654 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | 0.018843 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.019270 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | 0.022397 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.022410 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | -0.013519 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | 0.006555 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.014064 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | -0.008689 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | 0.007709 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | 0.006355 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.014225 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | 0.009657 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.009318 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | -0.010390 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.006387 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.010171 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | 0.008917 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.013062 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | 0.015393 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | -0.016745 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | 0.014352 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | -0.015977 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.010371 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.011848 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | -0.009066 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | -0.010095 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | 0.016559 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.013939 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.016999 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | -0.016033 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | 0.019312 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.016950 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.019033 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | (+) 23675 | 0.009387 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | (-) 23675 | -0.010974 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.009651 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.011202 |
| 2 1 3 1 | 21 5 1 2 | 84 61 | (-) 23680 | -0.006866 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | -0.009091 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | 0.009989 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | -0.008722 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | 0.009825 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | -0.006358 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.007357 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.010323 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.011683 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | (+) 23849 | -0.006854 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | (-) 23849 | 0.008066 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | 0.006524 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.007366 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | -0.015393 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | 0.016745 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.010654 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.018842 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.019270 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.022397 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.022410 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | 0.013519 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.006555 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.014064 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | 0.008689 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | -0.007709 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | -0.006355 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | 0.009091 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | -0.009988 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | 0.008722 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | -0.009824 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | 0.006358 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.007357 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.012596 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.012260 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.015187 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.014225 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | -0.009658 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.009318 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | -0.014351 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | 0.015976 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.010371 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.011847 |
| 3 2 2 2 | 9 6 1 1 | 41 118 | (+) 28995 | -0.006602 |
| 3 2 2 2 | 9 6 1 1 | 41 118 | (-) 28995 | 0.007431 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.010095 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.013939 |
| 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.006387 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.016033 |
| 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | 0.008917 |
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.009651 |
| 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | 0.006524 |
| 2 2 3 2 | 3 5 1 1 | 66 117 | (-) 28926 | 0.006512 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | -0.007359 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.009066 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.016559 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.016999 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.019312 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.019033 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | (-) 29038 | 0.010974 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.011201 |
| 2 2 3 2 | 26 6 1 1 | 89 118 | (-) 29043 | 0.006866 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.010390 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.010171 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.013062 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.011682 |
| 2 2 3 2 | 7 8 1 1 | 70 120 | (-) 29212 | -0.008066 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.007366 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | -0.007245 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.016949 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.010323 |
| 2 2 3 2 | 10 19 1 1 | 73 131 | (+) 30249 | 0.009387 |
| 2 2 3 2 | 11 19 1 1 | 74 131 | (+) 30250 | -0.006854 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9485
Printed all single excitations greater than 0.197503
Printed all double excitations greater than 0.006301
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.3774 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3544 %
Double Excitation Contribution (+/-): 0.7688 % / 1.8768 %
||T1||/||T2|| : 6.0662
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 | | 0.402600 |
| 2 3 | 2 1 | 65 | | 0.478730 |
| 2 3 | 4 1 | 67 | | 0.202777 |
| 3 2 | 1 1 | 33 | | 0.403199 |
| 3 2 | 2 1 | 34 | | 0.479472 |
| 3 2 | 4 1 | 36 | | 0.203087 |
| 4 1 | 1 2 | 17 | | 0.306348 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 41 2 1 2 | 119 33 | (+) 4407 | -0.008862 |
| 1 2 3 1 | 41 3 1 2 | 119 34 | (+) 4541 | -0.008917 |
| 1 2 3 1 | 41 4 1 2 | 119 35 | (+) 4675 | -0.010153 |
| 1 2 3 1 | 41 7 1 2 | 119 38 | (+) 5077 | 0.009849 |
| 3 1 1 2 | 2 1 2 1 | 33 63 | (+) 8341 | -0.008862 |
| 3 1 1 2 | 3 1 2 1 | 34 63 | (+) 8342 | -0.008917 |
| 3 1 1 2 | 4 1 2 1 | 35 63 | (+) 8343 | -0.010152 |
| 3 1 1 2 | 7 1 2 1 | 38 63 | (+) 8346 | 0.009849 |
| 4 1 1 1 | 11 31 2 1 | 27 31 | (-) 20803 | 0.010688 |
| 4 1 1 1 | 15 32 1 1 | 15 32 | (-) 20885 | -0.009910 |
| 4 1 1 1 | 16 32 1 1 | 16 32 | (-) 20886 | -0.009983 |
| 4 1 1 1 | 1 32 2 1 | 17 32 | (-) 20887 | -0.011443 |
| 4 1 1 1 | 4 32 2 1 | 20 32 | (-) 20890 | 0.011401 |
| 4 1 1 1 | 5 32 2 1 | 21 32 | (-) 20891 | 0.006569 |
| 4 1 1 1 | 7 32 2 1 | 23 32 | (-) 20893 | -0.006685 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | 0.009185 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | -0.015255 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.016047 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.018973 |
| 4 1 1 1 | 2 11 1 2 | 2 67 | (-) 24162 | -0.007544 |
| 4 1 1 1 | 5 11 1 2 | 5 67 | (-) 24165 | 0.006827 |
| 3 1 2 1 | 1 31 1 1 | 33 31 | (-) 20809 | 0.011228 |
| 3 1 2 1 | 4 31 1 1 | 36 31 | (-) 20812 | 0.008327 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.007658 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.014151 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.014687 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.016420 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.017098 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | 0.009511 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | -0.010440 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.018785 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | 0.011915 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.012092 |
| 3 1 2 1 | 7 7 1 2 | 39 63 | (-) 23823 | 0.007500 |
| 3 1 2 1 | 9 7 1 2 | 41 63 | (-) 23825 | -0.006689 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | 0.008860 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | -0.013271 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.013437 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.014162 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | 0.010094 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.016432 |
| 2 1 3 1 | 15 31 1 1 | 78 31 | (-) 20854 | -0.009910 |
| 2 1 3 1 | 16 31 1 1 | 79 31 | (-) 20855 | -0.009983 |
| 2 1 3 1 | 17 31 1 1 | 80 31 | (-) 20856 | -0.011443 |
| 2 1 3 1 | 20 31 1 1 | 83 31 | (-) 20859 | 0.011401 |
| 2 1 3 1 | 21 31 1 1 | 84 31 | (-) 20860 | 0.006569 |
| 2 1 3 1 | 23 31 1 1 | 86 31 | (-) 20862 | -0.006685 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.012084 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.013254 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | -0.011126 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.012438 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | -0.008181 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | 0.009187 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.006910 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.019168 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.013102 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.012050 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.013338 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.015355 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.014309 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.013330 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.014782 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | (+) 23675 | -0.006765 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | (-) 23675 | 0.007604 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | 0.007085 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | -0.008366 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | -0.012827 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | 0.013714 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | -0.012026 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | 0.013313 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | -0.008553 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.009998 |
| 2 1 3 1 | 22 6 1 2 | 85 62 | (-) 23775 | 0.006552 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.013800 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.015802 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | (+) 23849 | -0.007784 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | (-) 23849 | 0.009914 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | 0.008109 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.009683 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | -0.012065 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | 0.013234 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.007645 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.014131 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.014666 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.016395 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.017070 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | 0.009496 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.010424 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | -0.012807 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | 0.013692 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | -0.012007 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | 0.013292 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | -0.008540 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.009982 |
| 4 2 1 2 | 11 8 2 1 | 27 120 | (-) 29169 | 0.006542 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | -0.015229 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | -0.016021 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.018942 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.018755 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | 0.011896 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | -0.012073 |
| 4 2 1 2 | 12 9 1 1 | 12 121 | (-) 29248 | 0.007487 |
| 4 2 1 2 | 14 9 1 1 | 14 121 | (-) 29250 | -0.006678 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | -0.011108 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | 0.012418 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.008169 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.009173 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.019138 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | 0.008846 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.012032 |
| 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | -0.013416 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.015332 |
| 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | -0.010078 |
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.007074 |
| 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | -0.008096 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.006900 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.013082 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.013318 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.014287 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.014759 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | (-) 29038 | 0.007593 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.008353 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | -0.013249 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | -0.014139 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.016405 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.015777 |
| 2 2 3 2 | 7 8 1 1 | 70 120 | (-) 29212 | 0.009898 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | -0.009668 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.009172 |
| 2 2 3 2 | 6 12 1 1 | 69 124 | (-) 29587 | -0.007532 |
| 2 2 3 2 | 9 12 1 1 | 72 124 | (-) 29590 | 0.006815 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.013309 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.013777 |
| 2 2 3 2 | 10 19 1 1 | 73 131 | (+) 30249 | 0.006755 |
| 2 2 3 2 | 11 19 1 1 | 74 131 | (+) 30250 | 0.007771 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.197337
Printed all double excitations greater than 0.006506
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= 0.454861
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.381117 10.370730
2 0.385304 10.484657
3 0.454858 12.377307
Converged root to diff. 0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -106.691267255940787
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3707 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6355 %
Double Excitation Contribution (+/-): 0.5987 % / 1.7658 %
||T1||/||T2|| : 6.4259
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 | | 0.534131 |
| 2 3 | 2 1 | 65 | | -0.381067 |
| 3 2 | 1 1 | 33 | | 0.534140 |
| 3 2 | 2 1 | 34 | | -0.381077 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 14 4 2 2 | 30 60 | (-) 23532 | 0.006290 |
| 4 1 1 1 | 5 5 1 2 | 5 61 | (+) 23601 | -0.006402 |
| 4 1 1 1 | 5 5 1 2 | 5 61 | (-) 23601 | 0.007206 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | -0.006160 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.011987 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.012075 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.015146 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | -0.007125 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.009752 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.017796 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.018405 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.021463 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.021582 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | 0.013028 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.006331 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | -0.013583 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | 0.008399 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | -0.007457 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.014396 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | -0.009763 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | 0.009491 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.010471 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | -0.006248 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.010354 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | -0.008692 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.013255 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.014862 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.016169 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | -0.013878 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.015449 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | -0.010034 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | 0.011467 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.008706 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.009381 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.015928 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.013125 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.016367 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.015141 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.018652 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.016059 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.018407 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | (+) 23675 | -0.008917 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | (-) 23675 | 0.010654 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | 0.009182 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | -0.010877 |
| 2 1 3 1 | 21 5 1 2 | 84 61 | (-) 23680 | 0.006677 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | 0.009330 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | -0.010235 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | 0.008967 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | -0.010084 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | 0.006534 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | -0.007563 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.010164 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.012010 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | (+) 23849 | 0.006679 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | (-) 23849 | -0.008265 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | -0.006427 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | 0.007607 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | -0.014862 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | 0.016169 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.009752 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.017796 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.018404 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.021463 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.021582 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | 0.013028 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.006331 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.013583 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | 0.008399 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | -0.007457 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | 0.009330 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | -0.010234 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | 0.008966 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | -0.010083 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | 0.006534 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.007563 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.011986 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.012075 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.015145 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.014395 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | -0.009763 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.009491 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | -0.013878 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | 0.015449 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.010034 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.011467 |
| 3 2 2 2 | 9 6 1 1 | 41 118 | (+) 28995 | -0.006402 |
| 3 2 2 2 | 9 6 1 1 | 41 118 | (-) 28995 | 0.007206 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.009381 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.013125 |
| 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.006248 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.015140 |
| 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | 0.008691 |
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.009182 |
| 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | 0.006426 |
| 2 2 3 2 | 3 5 1 1 | 66 117 | (-) 28926 | 0.006290 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | -0.007125 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.008706 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.015927 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.016367 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.018651 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.018407 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | (-) 29038 | 0.010654 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.010877 |
| 2 2 3 2 | 26 6 1 1 | 89 118 | (-) 29043 | 0.006677 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.010470 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.010353 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.013254 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.012010 |
| 2 2 3 2 | 7 8 1 1 | 70 120 | (-) 29212 | -0.008264 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.007607 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | -0.006160 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.016059 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.010163 |
| 2 2 3 2 | 10 19 1 1 | 73 131 | (+) 30249 | 0.008917 |
| 2 2 3 2 | 11 19 1 1 | 74 131 | (+) 30250 | -0.006679 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9369
Printed all single excitations greater than 0.197621
Printed all double excitations greater than 0.006151
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4847 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5188 %
Double Excitation Contribution (+/-): 0.6331 % / 1.8481 %
||T1||/||T2|| : 6.2692
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 | | 0.551016 |
| 2 3 | 2 1 | 65 | | -0.370424 |
| 3 2 | 1 1 | 33 | | -0.551027 |
| 3 2 | 2 1 | 34 | | 0.370432 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 14 4 2 2 | 30 60 | (-) 23532 | -0.006512 |
| 4 1 1 1 | 5 5 1 2 | 5 61 | (+) 23601 | 0.006602 |
| 4 1 1 1 | 5 5 1 2 | 5 61 | (-) 23601 | -0.007432 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | 0.007244 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | -0.012597 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.012261 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.015187 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | 0.007360 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | -0.010654 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | 0.018843 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.019270 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | 0.022397 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.022410 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | -0.013519 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | 0.006555 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.014064 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | -0.008689 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | 0.007709 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | 0.006355 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.014225 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | 0.009657 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.009318 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | -0.010390 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.006387 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.010171 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | 0.008917 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.013062 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | 0.015393 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | -0.016745 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | 0.014352 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | -0.015977 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.010371 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.011848 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | -0.009066 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | -0.010095 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | 0.016559 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.013939 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.016999 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | -0.016033 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | 0.019312 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.016950 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.019033 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | (+) 23675 | 0.009387 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | (-) 23675 | -0.010974 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.009651 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.011202 |
| 2 1 3 1 | 21 5 1 2 | 84 61 | (-) 23680 | -0.006866 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | -0.009091 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | 0.009989 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | -0.008722 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | 0.009825 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | -0.006358 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.007357 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.010323 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.011683 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | (+) 23849 | -0.006854 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | (-) 23849 | 0.008066 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | 0.006524 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.007366 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | -0.015393 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | 0.016745 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.010654 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.018842 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.019270 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.022397 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.022410 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | 0.013519 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.006555 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.014064 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | 0.008689 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | -0.007709 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | -0.006355 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | 0.009091 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | -0.009988 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | 0.008722 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | -0.009824 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | 0.006358 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.007357 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.012596 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.012260 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.015187 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.014225 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | -0.009658 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.009318 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | -0.014351 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | 0.015976 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.010371 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.011847 |
| 3 2 2 2 | 9 6 1 1 | 41 118 | (+) 28995 | -0.006602 |
| 3 2 2 2 | 9 6 1 1 | 41 118 | (-) 28995 | 0.007431 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.010095 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.013939 |
| 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.006387 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.016033 |
| 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | 0.008917 |
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.009651 |
| 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | 0.006524 |
| 2 2 3 2 | 3 5 1 1 | 66 117 | (-) 28926 | 0.006512 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | -0.007359 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.009066 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.016559 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.016999 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.019312 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.019033 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | (-) 29038 | 0.010974 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.011201 |
| 2 2 3 2 | 26 6 1 1 | 89 118 | (-) 29043 | 0.006866 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.010390 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.010171 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.013062 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.011682 |
| 2 2 3 2 | 7 8 1 1 | 70 120 | (-) 29212 | -0.008066 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.007366 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | -0.007245 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.016949 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.010323 |
| 2 2 3 2 | 10 19 1 1 | 73 131 | (+) 30249 | 0.009387 |
| 2 2 3 2 | 11 19 1 1 | 74 131 | (+) 30250 | -0.006854 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9485
Printed all single excitations greater than 0.197503
Printed all double excitations greater than 0.006301
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.3773 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3544 %
Double Excitation Contribution (+/-): 0.7688 % / 1.8768 %
||T1||/||T2|| : 6.0662
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 | | 0.402596 |
| 2 3 | 2 1 | 65 | | 0.478733 |
| 2 3 | 4 1 | 67 | | 0.202778 |
| 3 2 | 1 1 | 33 | | 0.403196 |
| 3 2 | 2 1 | 34 | | 0.479474 |
| 3 2 | 4 1 | 36 | | 0.203088 |
| 4 1 | 1 2 | 17 | | 0.306349 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 41 2 1 2 | 119 33 | (+) 4407 | -0.008862 |
| 1 2 3 1 | 41 3 1 2 | 119 34 | (+) 4541 | -0.008917 |
| 1 2 3 1 | 41 4 1 2 | 119 35 | (+) 4675 | -0.010153 |
| 1 2 3 1 | 41 7 1 2 | 119 38 | (+) 5077 | 0.009849 |
| 3 1 1 2 | 2 1 2 1 | 33 63 | (+) 8341 | -0.008862 |
| 3 1 1 2 | 3 1 2 1 | 34 63 | (+) 8342 | -0.008917 |
| 3 1 1 2 | 4 1 2 1 | 35 63 | (+) 8343 | -0.010152 |
| 3 1 1 2 | 7 1 2 1 | 38 63 | (+) 8346 | 0.009849 |
| 4 1 1 1 | 11 31 2 1 | 27 31 | (-) 20803 | 0.010688 |
| 4 1 1 1 | 15 32 1 1 | 15 32 | (-) 20885 | -0.009910 |
| 4 1 1 1 | 16 32 1 1 | 16 32 | (-) 20886 | -0.009983 |
| 4 1 1 1 | 1 32 2 1 | 17 32 | (-) 20887 | -0.011443 |
| 4 1 1 1 | 4 32 2 1 | 20 32 | (-) 20890 | 0.011401 |
| 4 1 1 1 | 5 32 2 1 | 21 32 | (-) 20891 | 0.006569 |
| 4 1 1 1 | 7 32 2 1 | 23 32 | (-) 20893 | -0.006685 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | 0.009185 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | -0.015255 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.016047 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.018973 |
| 4 1 1 1 | 2 11 1 2 | 2 67 | (-) 24162 | -0.007544 |
| 4 1 1 1 | 5 11 1 2 | 5 67 | (-) 24165 | 0.006827 |
| 3 1 2 1 | 1 31 1 1 | 33 31 | (-) 20809 | 0.011228 |
| 3 1 2 1 | 4 31 1 1 | 36 31 | (-) 20812 | 0.008327 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.007658 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.014151 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.014687 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.016419 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.017098 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | 0.009511 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | -0.010440 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.018785 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | 0.011915 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.012092 |
| 3 1 2 1 | 7 7 1 2 | 39 63 | (-) 23823 | 0.007500 |
| 3 1 2 1 | 9 7 1 2 | 41 63 | (-) 23825 | -0.006689 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | 0.008860 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | -0.013271 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.013437 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.014162 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | 0.010094 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.016432 |
| 2 1 3 1 | 15 31 1 1 | 78 31 | (-) 20854 | -0.009910 |
| 2 1 3 1 | 16 31 1 1 | 79 31 | (-) 20855 | -0.009983 |
| 2 1 3 1 | 17 31 1 1 | 80 31 | (-) 20856 | -0.011443 |
| 2 1 3 1 | 20 31 1 1 | 83 31 | (-) 20859 | 0.011401 |
| 2 1 3 1 | 21 31 1 1 | 84 31 | (-) 20860 | 0.006569 |
| 2 1 3 1 | 23 31 1 1 | 86 31 | (-) 20862 | -0.006685 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.012084 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.013254 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | -0.011126 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.012438 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | -0.008181 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | 0.009187 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.006910 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.019168 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.013102 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.012050 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.013338 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.015355 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.014309 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.013329 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.014782 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | (+) 23675 | -0.006765 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | (-) 23675 | 0.007604 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | 0.007085 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | -0.008366 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | -0.012827 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | 0.013714 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | -0.012026 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | 0.013313 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | -0.008553 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.009998 |
| 2 1 3 1 | 22 6 1 2 | 85 62 | (-) 23775 | 0.006552 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.013800 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.015802 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | (+) 23849 | -0.007784 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | (-) 23849 | 0.009914 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | 0.008109 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.009684 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | -0.012065 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | 0.013234 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.007645 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.014131 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.014666 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.016395 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.017070 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | 0.009495 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.010424 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | -0.012807 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | 0.013692 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | -0.012007 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | 0.013292 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | -0.008540 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.009982 |
| 4 2 1 2 | 11 8 2 1 | 27 120 | (-) 29169 | 0.006542 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | -0.015230 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | -0.016021 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.018942 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.018756 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | 0.011896 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | -0.012073 |
| 4 2 1 2 | 12 9 1 1 | 12 121 | (-) 29248 | 0.007488 |
| 4 2 1 2 | 14 9 1 1 | 14 121 | (-) 29250 | -0.006679 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | -0.011108 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | 0.012418 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.008168 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.009173 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.019138 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | 0.008846 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.012032 |
| 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | -0.013416 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.015332 |
| 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | -0.010078 |
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.007074 |
| 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | -0.008096 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.006900 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.013082 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.013318 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.014287 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.014759 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | (-) 29038 | 0.007593 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.008353 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | -0.013249 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | -0.014139 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.016405 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.015777 |
| 2 2 3 2 | 7 8 1 1 | 70 120 | (-) 29212 | 0.009898 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | -0.009668 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.009172 |
| 2 2 3 2 | 6 12 1 1 | 69 124 | (-) 29587 | -0.007532 |
| 2 2 3 2 | 9 12 1 1 | 72 124 | (-) 29590 | 0.006815 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.013309 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.013777 |
| 2 2 3 2 | 10 19 1 1 | 73 131 | (+) 30249 | 0.006755 |
| 2 2 3 2 | 11 19 1 1 | 74 131 | (+) 30250 | 0.007771 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.197337
Printed all double excitations greater than 0.006506
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= 0.385304
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.381070 10.369439
2 0.385278 10.483948
Converged root to diff. 0.000026 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -106.760846921368056
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3694 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6833 %
Double Excitation Contribution (+/-): 0.5846 % / 1.7320 %
||T1||/||T2|| : 6.4935
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 | | 0.534341 |
| 2 3 | 2 1 | 65 | | -0.381121 |
| 3 2 | 1 1 | 33 | | 0.534330 |
| 3 2 | 2 1 | 34 | | -0.381117 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 14 4 2 2 | 30 60 | (-) 23532 | 0.006261 |
| 4 1 1 1 | 5 5 1 2 | 5 61 | (+) 23601 | -0.006378 |
| 4 1 1 1 | 5 5 1 2 | 5 61 | (-) 23601 | 0.007183 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.011804 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.011920 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.014991 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | -0.007109 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.009551 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.017496 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.018144 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.021210 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.021422 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | 0.012941 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.006307 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | -0.013547 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | 0.008389 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | -0.007456 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | -0.006163 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.014300 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | -0.009705 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | 0.009466 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.010276 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | -0.006134 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.010192 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | -0.008565 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.013092 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.014511 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.015834 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | -0.013696 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.015273 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | -0.009964 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | 0.011398 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.008479 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.009163 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.015595 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.012863 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.016083 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.014879 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.018375 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.015878 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.018235 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | (+) 23675 | -0.008824 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | (-) 23675 | 0.010560 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | 0.009143 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | -0.010839 |
| 2 1 3 1 | 21 5 1 2 | 84 61 | (-) 23680 | 0.006666 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | 0.009130 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | -0.010044 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | 0.008862 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | -0.009982 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | 0.006493 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | -0.007523 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.010058 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.011914 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | (+) 23849 | 0.006619 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | (-) 23849 | -0.008204 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | -0.006400 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | 0.007583 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | -0.014511 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | 0.015834 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.009551 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.017496 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.018145 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.021211 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.021422 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | 0.012941 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.006308 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.013547 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | 0.008389 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | -0.007456 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | -0.006163 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | 0.009130 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | -0.010045 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | 0.008862 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | -0.009982 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | 0.006493 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.007523 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.011804 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.011920 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.014991 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.014301 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | -0.009705 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.009466 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | -0.013697 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | 0.015273 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.009964 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.011399 |
| 3 2 2 2 | 9 6 1 1 | 41 118 | (+) 28995 | -0.006378 |
| 3 2 2 2 | 9 6 1 1 | 41 118 | (-) 28995 | 0.007183 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.009163 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.012863 |
| 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.006134 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.014879 |
| 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | 0.008565 |
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.009143 |
| 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | 0.006400 |
| 2 2 3 2 | 3 5 1 1 | 66 117 | (-) 28926 | 0.006261 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | -0.007109 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.008479 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.015596 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.016083 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.018375 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.018236 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | (-) 29038 | 0.010560 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.010840 |
| 2 2 3 2 | 26 6 1 1 | 89 118 | (-) 29043 | 0.006667 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.010276 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.010192 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.013093 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.011914 |
| 2 2 3 2 | 7 8 1 1 | 70 120 | (-) 29212 | -0.008204 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.007583 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.015879 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.010058 |
| 2 2 3 2 | 10 19 1 1 | 73 131 | (+) 30249 | 0.008824 |
| 2 2 3 2 | 11 19 1 1 | 74 131 | (+) 30250 | -0.006620 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9370
Printed all single excitations greater than 0.197670
Printed all double excitations greater than 0.006088
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4839 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5688 %
Double Excitation Contribution (+/-): 0.6180 % / 1.8132 %
||T1||/||T2|| : 6.3350
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 | | 0.551260 |
| 2 3 | 2 1 | 65 | | -0.370429 |
| 3 2 | 1 1 | 33 | | -0.551270 |
| 3 2 | 2 1 | 34 | | 0.370437 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 14 4 2 2 | 30 60 | (-) 23532 | -0.006481 |
| 4 1 1 1 | 5 5 1 2 | 5 61 | (+) 23601 | 0.006577 |
| 4 1 1 1 | 5 5 1 2 | 5 61 | (-) 23601 | -0.007408 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | 0.007154 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | -0.012435 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.012112 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.015038 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | 0.007342 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | -0.010469 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | 0.018547 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.019004 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | 0.022140 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.022244 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | -0.013431 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | 0.006530 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.014028 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | -0.008680 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | 0.007710 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | 0.006370 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.014129 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | 0.009600 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.009293 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | -0.010204 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.006271 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.010013 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | 0.008790 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.012904 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | 0.015026 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | -0.016393 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | 0.014161 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | -0.015792 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.010299 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.011777 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | -0.008835 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | -0.009865 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | 0.016219 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.013663 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.016705 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | -0.015761 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | 0.019028 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.016762 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.018854 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | (+) 23675 | 0.009291 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | (-) 23675 | -0.010879 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.009612 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.011163 |
| 2 1 3 1 | 21 5 1 2 | 84 61 | (-) 23680 | -0.006856 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | -0.008890 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | 0.009796 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | -0.008615 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | 0.009721 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | -0.006316 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.007315 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.010218 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.011585 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | (+) 23849 | -0.006793 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | (-) 23849 | 0.008005 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | 0.006496 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.007341 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | -0.015026 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | 0.016393 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.010469 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.018547 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.019004 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.022139 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.022244 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | 0.013431 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.006530 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.014028 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | 0.008679 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | -0.007710 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | -0.006370 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | 0.008890 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | -0.009796 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | 0.008615 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | -0.009721 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | 0.006316 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.007315 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.012435 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.012112 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.015037 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.014128 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | -0.009600 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.009293 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | -0.014161 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | 0.015791 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.010299 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.011777 |
| 3 2 2 2 | 9 6 1 1 | 41 118 | (+) 28995 | -0.006577 |
| 3 2 2 2 | 9 6 1 1 | 41 118 | (-) 28995 | 0.007408 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.009865 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.013663 |
| 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.006271 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.015761 |
| 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | 0.008790 |
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.009612 |
| 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | 0.006496 |
| 2 2 3 2 | 3 5 1 1 | 66 117 | (-) 28926 | 0.006480 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | -0.007342 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.008835 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.016219 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.016704 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.019028 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.018854 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | (-) 29038 | 0.010879 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.011163 |
| 2 2 3 2 | 26 6 1 1 | 89 118 | (-) 29043 | 0.006855 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.010204 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.010012 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.012904 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.011585 |
| 2 2 3 2 | 7 8 1 1 | 70 120 | (-) 29212 | -0.008005 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.007341 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | -0.007154 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.016762 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.010217 |
| 2 2 3 2 | 10 19 1 1 | 73 131 | (+) 30249 | 0.009291 |
| 2 2 3 2 | 11 19 1 1 | 74 131 | (+) 30250 | -0.006793 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9485
Printed all single excitations greater than 0.197554
Printed all double excitations greater than 0.006237
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.381070
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.381079 10.369689
Converged root to diff. -0.000009 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -106.765045859253391
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3697 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6863 %
Double Excitation Contribution (+/-): 0.5838 % / 1.7299 %
||T1||/||T2|| : 6.4978
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 | | 0.534336 |
| 2 3 | 2 1 | 65 | | -0.381137 |
| 3 2 | 1 1 | 33 | | 0.534326 |
| 3 2 | 2 1 | 34 | | -0.381132 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 14 4 2 2 | 30 60 | (-) 23532 | 0.006257 |
| 4 1 1 1 | 5 5 1 2 | 5 61 | (+) 23601 | -0.006375 |
| 4 1 1 1 | 5 5 1 2 | 5 61 | (-) 23601 | 0.007179 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.011793 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.011913 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.014983 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | -0.007105 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.009538 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.017478 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.018128 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.021195 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.021410 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | 0.012936 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.006304 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | -0.013543 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | 0.008387 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | -0.007456 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | -0.006163 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.014295 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | -0.009701 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | 0.009464 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.010267 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | -0.006128 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.010184 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | -0.008556 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.013083 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.014494 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.015815 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | -0.013685 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.015261 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | -0.009958 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | 0.011392 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.008468 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.009151 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.015577 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.012847 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.016065 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.014865 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.018360 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.015867 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.018224 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | (+) 23675 | -0.008820 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | (-) 23675 | 0.010556 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | 0.009140 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | -0.010837 |
| 2 1 3 1 | 21 5 1 2 | 84 61 | (-) 23680 | 0.006665 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | 0.009122 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | -0.010036 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | 0.008855 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | -0.009975 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | 0.006489 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | -0.007519 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.010051 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.011907 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | (+) 23849 | 0.006616 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | (-) 23849 | -0.008200 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | -0.006397 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | 0.007581 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | -0.014495 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | 0.015815 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.009538 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.017478 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.018128 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.021195 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.021410 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | 0.012936 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.006304 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.013544 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | 0.008387 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | -0.007456 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | -0.006163 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | 0.009122 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | -0.010036 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | 0.008855 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | -0.009975 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | 0.006489 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.007519 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.011794 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.011913 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.014983 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.014295 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | -0.009702 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.009464 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | -0.013685 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | 0.015261 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.009958 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.011392 |
| 3 2 2 2 | 9 6 1 1 | 41 118 | (+) 28995 | -0.006375 |
| 3 2 2 2 | 9 6 1 1 | 41 118 | (-) 28995 | 0.007179 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.009152 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.012848 |
| 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.006128 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.014866 |
| 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | 0.008556 |
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.009140 |
| 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | 0.006398 |
| 2 2 3 2 | 3 5 1 1 | 66 117 | (-) 28926 | 0.006257 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | -0.007105 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.008468 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.015577 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.016065 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.018360 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.018224 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | (-) 29038 | 0.010557 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.010837 |
| 2 2 3 2 | 26 6 1 1 | 89 118 | (-) 29043 | 0.006665 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.010267 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.010184 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.013083 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.011907 |
| 2 2 3 2 | 7 8 1 1 | 70 120 | (-) 29212 | -0.008200 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.007581 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.015868 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.010051 |
| 2 2 3 2 | 10 19 1 1 | 73 131 | (+) 30249 | 0.008820 |
| 2 2 3 2 | 11 19 1 1 | 74 131 | (+) 30250 | -0.006616 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9370
Printed all single excitations greater than 0.197673
Printed all double excitations greater than 0.006084
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -106.8440028645
Total MP2 energy: -107.1399857505
Total CC2 energy: -107.1429585052
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2446942 | 6.65847 | 53704.179 | 92.86 |
| ^1A1 | 2 | 0.3236115 | 8.80592 | 71024.510 | 92.68 |
| ^1A1 | 3 | 0.3521182 | 9.58162 | 77281.005 | 92.18 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2438823 | 6.63638 | 53525.985 | 97.22 |
| ^3A1 | 2 | 0.3213101 | 8.74329 | 70519.409 | 97.14 |
| ^3A1 | 3 | 0.3508751 | 9.54780 | 77008.176 | 97.29 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2884753 | 7.84981 | 63313.019 | 93.19 |
| ^1B1 | 2 | 0.3157409 | 8.59175 | 69297.119 | 92.77 |
| ^1B1 | 3 | 0.3672325 | 9.99290 | 80598.217 | 93.17 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2871535 | 7.81384 | 63022.906 | 97.62 |
| ^3B1 | 2 | 0.3147000 | 8.56342 | 69068.676 | 97.18 |
| ^3B1 | 3 | 0.3655883 | 9.94816 | 80237.347 | 97.47 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2884753 | 7.84981 | 63313.019 | 93.19 |
| ^1B2 | 2 | 0.3157409 | 8.59175 | 69297.119 | 92.77 |
| ^1B2 | 3 | 0.3672325 | 9.99290 | 80598.217 | 93.17 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2871535 | 7.81384 | 63022.906 | 97.62 |
| ^3B2 | 2 | 0.3147000 | 8.56342 | 69068.676 | 97.18 |
| ^3B2 | 3 | 0.3655883 | 9.94816 | 80237.347 | 97.47 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3579468 | 9.74023 | 78560.241 | 93.17 |
| ^1A2 | 2 | 0.3591629 | 9.77332 | 78827.136 | 93.35 |
| ^1A2 | 3 | 0.4199872 | 11.42843 | 92176.539 | 92.69 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3559849 | 9.68684 | 78129.661 | 97.63 |
| ^3A2 | 2 | 0.3588911 | 9.76592 | 78767.486 | 97.51 |
| ^3A2 | 3 | 0.4202085 | 11.43445 | 92225.097 | 97.03 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.8982642580
2 ^1A1 -106.8193470233
3 ^1A1 -106.7908403352
1 ^3A1 -106.8990761712
2 ^3A1 -106.8216484320
3 ^3A1 -106.7920834369
1 ^1B1 -106.8544831639
2 ^1B1 -106.8272175960
3 ^1B1 -106.7757260044
1 ^3B1 -106.8558050158
2 ^3B1 -106.8282584611
3 ^3B1 -106.7773702495
1 ^1B2 -106.8544831639
2 ^1B2 -106.8272175960
3 ^1B2 -106.7757260044
1 ^3B2 -106.8558050158
2 ^3B2 -106.8282584611
3 ^3B2 -106.7773702495
1 ^1A2 -106.7850117068
2 ^1A2 -106.7837956454
3 ^1A2 -106.7229712860
1 ^3A2 -106.7869735742
2 ^3A2 -106.7840674305
3 ^3A2 -106.7227500397
Total SCF energy: -106.8440028645
Total RSTAR energy: -107.1429585052
Total CCSD energy: -107.1370194487
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2811081 | 7.64934 | 61696.106 | 95.56 |
| ^1A1 | 2 | 0.3628700 | 9.87420 | 79640.766 | 95.61 |
| ^1A1 | 3 | 0.3983835 | 10.84057 | 87435.078 | 95.61 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2785472 | 7.57966 | 61134.046 | 98.42 |
| ^3A1 | 2 | 0.3581632 | 9.74612 | 78607.731 | 98.47 |
| ^3A1 | 3 | 0.3741140 | 10.18016 | 82108.523 | 98.72 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3154185 | 8.58297 | 69226.366 | 95.46 |
| ^1B1 | 2 | 0.3521438 | 9.58232 | 77286.634 | 95.63 |
| ^1B1 | 3 | 0.3964946 | 10.78917 | 87020.509 | 95.64 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3115931 | 8.47888 | 68386.788 | 98.55 |
| ^3B1 | 2 | 0.3499657 | 9.52305 | 76808.600 | 98.49 |
| ^3B1 | 3 | 0.3938488 | 10.71717 | 86439.823 | 98.55 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3154185 | 8.58297 | 69226.366 | 95.46 |
| ^1B2 | 2 | 0.3521438 | 9.58232 | 77286.634 | 95.63 |
| ^1B2 | 3 | 0.3964946 | 10.78917 | 87020.509 | 95.64 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3115931 | 8.47888 | 68386.788 | 98.55 |
| ^3B2 | 2 | 0.3499657 | 9.52305 | 76808.600 | 98.49 |
| ^3B2 | 3 | 0.3938488 | 10.71717 | 86439.823 | 98.55 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3844181 | 10.46055 | 84370.010 | 95.51 |
| ^1A2 | 2 | 0.3858345 | 10.49909 | 84680.883 | 95.72 |
| ^1A2 | 3 | 0.4569779 | 12.43500 | 100295.052 | 95.60 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3806586 | 10.35825 | 83544.915 | 98.63 |
| ^3A2 | 2 | 0.3853254 | 10.48524 | 84569.151 | 98.56 |
| ^3A2 | 3 | 0.4551992 | 12.38660 | 99904.665 | 98.54 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.8559113047
2 ^1A1 -106.7741494159
3 ^1A1 -106.7386359180
1 ^3A1 -106.8584722375
2 ^3A1 -106.7788562702
3 ^3A1 -106.7629054874
1 ^1B1 -106.8216009132
2 ^1B1 -106.7848756298
3 ^1B1 -106.7405248326
1 ^3B1 -106.8254263137
2 ^3B1 -106.7870537121
3 ^3B1 -106.7431706333
1 ^1B2 -106.8216009132
2 ^1B2 -106.7848756298
3 ^1B2 -106.7405248326
1 ^3B2 -106.8254263137
2 ^3B2 -106.7870537121
3 ^3B2 -106.7431706333
1 ^1A2 -106.7526013922
2 ^1A2 -106.7511849548
3 ^1A2 -106.6800415642
1 ^3A2 -106.7563608026
2 ^3A2 -106.7516940421
3 ^3A2 -106.6818202973
Total SCF energy: -106.8440028645
Total RSTAR energy: -107.1370194487
Total CC3 energy: -107.1461249292
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2781134 | 7.56785 | 61038.837 | 92.19 |
| ^1A1 | 2 | 0.3604204 | 9.80754 | 79103.138 | 92.24 |
| ^1A1 | 3 | 0.3841957 | 10.45450 | 84321.209 | 93.10 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2761981 | 7.51573 | 60618.486 | 97.01 |
| ^3A1 | 2 | 0.3566453 | 9.70481 | 78274.594 | 97.09 |
| ^3A1 | 3 | 0.3753026 | 10.21250 | 82369.400 | 97.84 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3143228 | 8.55316 | 68985.879 | 92.62 |
| ^1B1 | 2 | 0.3501349 | 9.52766 | 76845.736 | 92.41 |
| ^1B1 | 3 | 0.3960307 | 10.77654 | 86918.695 | 92.84 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3115214 | 8.47693 | 68371.053 | 97.50 |
| ^3B1 | 2 | 0.3483668 | 9.47954 | 76457.680 | 97.20 |
| ^3B1 | 3 | 0.3937309 | 10.71396 | 86413.943 | 97.46 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3143228 | 8.55316 | 68985.879 | 92.62 |
| ^1B2 | 2 | 0.3501349 | 9.52766 | 76845.736 | 92.41 |
| ^1B2 | 3 | 0.3960307 | 10.77654 | 86918.695 | 92.84 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3115214 | 8.47693 | 68371.053 | 97.50 |
| ^3B2 | 2 | 0.3483668 | 9.47954 | 76457.680 | 97.20 |
| ^3B2 | 3 | 0.3937309 | 10.71396 | 86413.943 | 97.46 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3841922 | 10.45440 | 84320.431 | 92.87 |
| ^1A2 | 2 | 0.3856419 | 10.49385 | 84638.619 | 93.05 |
| ^1A2 | 3 | 0.4561407 | 12.41222 | 100111.320 | 92.51 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3810791 | 10.36969 | 83637.188 | 97.69 |
| ^3A2 | 2 | 0.3852780 | 10.48395 | 84558.748 | 97.57 |
| ^3A2 | 3 | 0.4548577 | 12.37731 | 99829.719 | 97.35 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.8680115196
2 ^1A1 -106.7857045086
3 ^1A1 -106.7619292306
1 ^3A1 -106.8699267836
2 ^3A1 -106.7894796326
3 ^3A1 -106.7708223245
1 ^1B1 -106.8318021340
2 ^1B1 -106.7959899912
3 ^1B1 -106.7500942104
1 ^3B1 -106.8346034891
2 ^3B1 -106.7977581043
3 ^3B1 -106.7523940320
1 ^1B2 -106.8318021340
2 ^1B2 -106.7959899912
3 ^1B2 -106.7500942104
1 ^3B2 -106.8346034891
2 ^3B2 -106.7977581043
3 ^3B2 -106.7523940320
1 ^1A2 -106.7619327724
2 ^1A2 -106.7604830042
3 ^1A2 -106.6899841899
1 ^3A2 -106.7650458593
2 ^3A2 -106.7608469214
3 ^3A2 -106.6912672559
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 35015.298 8792.046
Date and time (Linux) : Wed Jan 22 23:30:10 2020
Host name : nazare095.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 9 hours 43 minutes 46 seconds
Total wall time used in DALTON: 2 hours 26 minutes 35 seconds
Date and time (Linux) : Wed Jan 22 23:30:10 2020
Host name : nazare095.cluster
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