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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 21:40:54 2020
Host name : nazare082.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 2.200
*******************************************************************
*********** 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 0.59333316 Isotope 1
3 : 0.00000000 0.00000000 -1.60666684 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 -1.6066668363
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.5933331637
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 : 1.164190 0.000000
Max interatomic separation is 1.1642 Angstrom ( 2.2000 Bohr)
between atoms 2 and 1, "F " and "Li ".
Min YX interatomic separation is 1.1642 Angstrom ( 2.2000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F Li 1.164190
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 6.944495 0.000000 1.000000 0.000000
IC 6.944495 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 72774.05 MHz ( 2.427481 cm-1)
@ Nuclear repulsion energy : 12.272727272727 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 0.51999796 1.32170291 4.40872634
Time used in DERHAM is 0.12 seconds
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 11673137 ( 24.0% )
HERMIT - Megabytes written: 133.668
Time used in TWOINT is 4.59 seconds
Total CPU time used in HERMIT: 4.91 seconds
Total wall time used in HERMIT: 1.25 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
-26.383339 -2.600237 -1.544705 -0.675760 -0.180168
-0.104991
Huckel EWMO eigenvalues for symmetry : 2
-0.740306 -0.119694
Huckel EWMO eigenvalues for symmetry : 3
-0.740306 -0.119694
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Jan 22 21:40:55 2020
Host name : nazare082.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 1.23 seconds
WALL time used in FORMSUP is 0.66 seconds
@ 1 -106.744228910 2.03D+00 -1.07D+02 4 1 1 0
Virial theorem: -V/T = 1.967692
@ MULPOP Li 0.91; F -0.91;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -106.866559071 7.59D-01 -1.22D-01 4 1 1 0
Virial theorem: -V/T = 2.002620
@ MULPOP Li 0.56; F -0.56;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -106.887221439 1.77D-01 -2.07D-02 4 1 1 0
Virial theorem: -V/T = 1.989758
@ MULPOP Li 0.57; F -0.57;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -106.889623986 3.53D-02 -2.40D-03 4 1 1 0
Virial theorem: -V/T = 1.992076
@ MULPOP Li 0.54; F -0.54;
-----------------------------------------------------------------------------
@ 5 -106.889885885 8.35D-03 -2.62D-04 4 1 1 0
Virial theorem: -V/T = 1.991986
@ MULPOP Li 0.53; F -0.53;
-----------------------------------------------------------------------------
@ 6 -106.889902789 1.79D-03 -1.69D-05 4 1 1 0
Virial theorem: -V/T = 1.992003
@ MULPOP Li 0.53; F -0.53;
-----------------------------------------------------------------------------
@ 7 -106.889903526 3.01D-04 -7.37D-07 4 1 1 0
Virial theorem: -V/T = 1.992009
@ MULPOP Li 0.53; F -0.53;
-----------------------------------------------------------------------------
@ 8 -106.889903537 3.69D-05 -1.18D-08 4 1 1 0
Virial theorem: -V/T = 1.992009
@ MULPOP Li 0.53; F -0.53;
-----------------------------------------------------------------------------
@ 9 -106.889903538 6.22D-06 -2.13D-10 4 1 1 0
Virial theorem: -V/T = 1.992009
@ MULPOP Li 0.53; F -0.53;
-----------------------------------------------------------------------------
@ 10 -106.889903538 1.32D-06 -5.29D-12 4 1 1 0
Virial theorem: -V/T = 1.992009
@ MULPOP Li 0.53; F -0.53;
-----------------------------------------------------------------------------
@ 11 -106.889903538 3.62D-07 -1.99D-13 4 1 1 0
@ *** DIIS converged in 11 iterations !
@ Converged SCF energy, gradient: -106.889903537597 3.62D-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 -26.12522453 -2.39843936 -1.41358833 -0.53303719 0.00271857
0.04743330 0.06274919 0.13729061 0.17261832 0.18953465
0.21820456 0.35019740 0.43790691 0.44541057 0.46887752
0.50906913 0.60573942 0.73892828 0.85416389 0.94986162
1.00857384 1.06209204 1.21405241 1.26125371
2 B1 -0.53184538 0.03478828 0.11993553 0.19726887 0.31965173
0.46343958 0.49793397 0.57924864 0.68789786 0.95144903
1.11523436 1.25931681 1.36958181 1.37396323 1.47642883
1.58086913 1.95779538 2.57448609 3.19187949 4.37123713
4.79231397
3 B2 -0.53184538 0.03478828 0.11993553 0.19726887 0.31965173
0.46343958 0.49793397 0.57924864 0.68789786 0.95144903
1.11523436 1.25931681 1.36958181 1.37396323 1.47642883
1.58086913 1.95779538 2.57448609 3.19187949 4.37123713
4.79231397
4 A2 0.17261832 0.46887752 0.50906913 1.00857384 1.21405241
1.26125371 1.33473301 1.99937433 2.38334832 4.84636723
5.93943566 12.07424638 12.08493594 15.22936038 15.55189779
31.88227775
E(LUMO) : 0.00271857 au (symmetry 1)
- E(HOMO) : -0.53184538 au (symmetry 2)
------------------------------------------
gap : 0.53456395 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 2.624 1.009
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -106.889903537597
@ Nuclear repulsion: 12.272727272727
@ Electronic energy: -119.162630810325
@ Final gradient norm: 0.000000362342
Date and time (Linux) : Wed Jan 22 21:40:56 2020
Host name : nazare082.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 0.9845 0.1419 -0.0472 -0.0050 -0.0385 0.0453
2 Li :s 0.0002 0.0257 -0.1214 0.2252 -0.0998 -0.0799 -0.0574
3 Li :s 0.0005 0.0223 -0.0813 0.0570 -11.2732 -13.1894 36.3857
4 Li :s 0.0009 -0.0666 0.0271 -0.0372 19.7917 26.3026 -63.2349
5 Li :s -0.0000 0.0026 -0.0013 0.0020 -2.8448 -2.9521 6.1620
6 Li :pz -0.0000 -0.0087 -0.0722 0.1487 0.0206 -0.0084 0.0282
7 Li :pz 0.0008 -0.0794 0.0950 -0.0503 -0.1588 2.0077 1.0187
8 Li :pz 0.0000 -0.0016 0.0001 -0.0245 -0.0512 1.0483 1.0448
9 Li :pz 0.0000 0.0002 0.0000 0.0020 0.4852 -1.3641 -0.7124
10 Li :dxx 0.0000 0.0001 0.0030 -0.0110 0.0350 -0.0269 -0.0847
11 Li :dyy 0.0000 0.0001 0.0030 -0.0110 0.0350 -0.0269 -0.0847
12 Li :dzz 0.0000 -0.0081 -0.0109 0.0166 -0.0358 0.3998 0.1155
13 Li :dxx -0.0002 -0.0005 0.0087 -0.0011 -0.1357 -0.2469 0.2480
14 Li :dyy -0.0002 -0.0005 0.0087 -0.0011 -0.1357 -0.2469 0.2480
15 Li :dzz -0.0000 0.0005 0.0158 0.0089 0.0288 -0.9477 -0.0033
16 Li :dxx -0.0001 0.0089 -0.0022 0.0046 -2.1418 -2.9928 6.9114
17 Li :dyy -0.0001 0.0089 -0.0022 0.0046 -2.1418 -2.9928 6.9114
18 Li :dzz -0.0001 0.0097 -0.0054 -0.0129 -2.1945 -2.8101 6.8983
19 Li :fxxz -0.0000 0.0061 -0.0091 0.0034 0.0147 -0.1149 -0.0554
20 Li :fyyz -0.0000 0.0061 -0.0091 0.0034 0.0147 -0.1149 -0.0554
21 Li :fzzz -0.0000 0.0031 -0.0138 0.0133 -0.0041 0.0087 0.0176
22 Li :fxxz -0.0001 0.0057 -0.0074 0.0063 0.0284 -0.2272 -0.1253
23 Li :fyyz -0.0001 0.0057 -0.0074 0.0063 0.0284 -0.2272 -0.1253
24 Li :fzzz -0.0000 0.0063 -0.0084 0.0031 0.0332 -0.2433 -0.1392
25 Li :g500 0.0000 0.0003 -0.0001 -0.0006 0.0073 -0.0055 -0.0135
26 Li :g500 0.0000 0.0007 -0.0001 -0.0012 0.0147 -0.0110 -0.0269
27 Li :g500 0.0000 0.0003 -0.0012 -0.0021 0.0002 0.0622 0.0016
28 Li :g500 0.0000 0.0003 -0.0001 -0.0006 0.0073 -0.0055 -0.0135
29 Li :g500 0.0000 0.0003 -0.0012 -0.0021 0.0002 0.0622 0.0016
30 Li :g500 0.0000 -0.0004 -0.0020 -0.0003 -0.0101 0.0855 0.0264
31 F :s 1.0018 -0.0022 0.0080 0.0018 -0.0008 0.0010 0.0019
32 F :s 0.0077 0.1148 -0.9388 -0.0301 0.0207 0.0387 0.0350
33 F :s 0.0003 -0.0036 0.0019 -0.0230 0.0111 -0.0162 -0.0233
34 F :s -0.0025 0.0002 -0.0002 0.0095 0.0186 0.0045 -0.0221
35 F :s -0.0047 0.0331 0.0270 -0.0389 0.1074 -1.5303 -0.6960
36 F :pz -0.0006 -0.0671 0.0411 -0.9710 0.0093 0.0365 0.0120
37 F :pz 0.0002 0.0023 -0.0038 -0.0086 0.0112 -0.0990 -0.0494
38 F :pz 0.0001 -0.0077 0.0118 0.0796 -0.0499 0.4211 0.2096
39 F :pz 0.0004 -0.0000 -0.0057 -0.0386 -0.0296 0.3937 0.2056
46 F :dxx 0.0003 -0.0021 -0.0018 -0.0150 0.0106 -0.0082 -0.0221
47 F :dyy 0.0003 -0.0021 -0.0018 -0.0150 0.0106 -0.0082 -0.0221
48 F :dzz 0.0003 0.0042 -0.0108 -0.0036 0.0125 -0.0345 -0.0276
52 F :fxxz 0.0000 0.0011 -0.0006 -0.0077 0.0048 -0.0375 -0.0187
53 F :fyyz 0.0000 0.0011 -0.0006 -0.0077 0.0048 -0.0375 -0.0187
54 F :fzzz 0.0000 -0.0004 0.0010 -0.0110 0.0042 -0.0363 -0.0181
Orbital 8 9 10 11 12 13 14
1 Li :s -0.0524 -0.0000 0.0556 -0.0298 -0.1049 -0.0385 -0.2533
2 Li :s -0.0891 -0.0000 0.2545 0.0545 -0.0693 0.1356 -0.5247
3 Li :s -24.6512 -0.0000 61.6134 10.1757 -40.5890 -46.8022 40.2873
4 Li :s 50.4954 -0.0000-102.3923 -14.1513 87.6164 82.2011 -44.8721
5 Li :s -3.6306 -0.0000 6.5900 0.7933 -4.2974 -3.8604 2.2715
6 Li :pz -0.0059 -0.0000 -0.0537 -0.0160 -0.0736 -0.0308 0.0343
7 Li :pz 4.9945 -0.0000 1.9600 2.4228 11.5325 -0.1097 16.6971
8 Li :pz 2.1973 -0.0000 0.7685 2.5076 2.4100 -1.0872 1.6695
9 Li :pz -0.9963 0.0000 -0.2753 -0.8648 -0.6437 0.3040 -0.3962
10 Li :dxx 0.1067 0.4155 0.0227 -0.3247 0.0071 -0.3451 0.0599
11 Li :dyy 0.1067 -0.4155 0.0227 -0.3247 0.0071 -0.3451 0.0599
12 Li :dzz 0.4903 -0.0000 0.0713 1.0437 1.1546 0.1537 2.6102
13 Li :dxx -1.3848 -1.8657 -0.3691 0.9085 -2.1151 1.8630 -2.3482
14 Li :dyy -1.3848 1.8657 -0.3691 0.9085 -2.1151 1.8630 -2.3482
15 Li :dzz -0.3860 0.0000 0.6287 -2.9894 -0.7523 -1.3581 -5.7889
16 Li :dxx -5.5680 0.9163 12.0845 1.2373 -10.7969 -10.6567 5.2714
17 Li :dyy -5.5680 -0.9163 12.0845 1.2373 -10.7969 -10.6567 5.2714
18 Li :dzz -6.4229 0.0000 11.4626 2.5429 -11.4921 -9.8345 5.6386
19 Li :fxxz -0.2485 0.0134 -0.0916 -0.2534 -0.5459 0.1962 -0.4557
20 Li :fyyz -0.2485 -0.0134 -0.0916 -0.2534 -0.5459 0.1962 -0.4557
21 Li :fzzz -0.0016 -0.0000 0.0187 0.0518 0.0199 -0.0089 0.1270
22 Li :fxxz -0.5629 -0.0370 -0.2799 -0.3319 -1.3355 -0.0706 -2.0632
23 Li :fyyz -0.5629 0.0370 -0.2799 -0.3319 -1.3355 -0.0706 -2.0632
24 Li :fzzz -0.5402 0.0000 -0.2439 -0.5550 -1.2470 0.4575 -1.2123
25 Li :g500 0.0479 0.1418 0.0310 -0.0872 0.0352 -0.1528 0.0269
26 Li :g500 0.0959 0.0000 0.0620 -0.1744 0.0704 -0.3056 0.0538
27 Li :g500 0.0746 0.1425 0.0152 0.1254 0.1123 -0.0163 0.5834
28 Li :g500 0.0479 -0.1418 0.0310 -0.0872 0.0352 -0.1528 0.0269
29 Li :g500 0.0746 -0.1425 0.0152 0.1254 0.1123 -0.0163 0.5834
30 Li :g500 0.0617 -0.0000 0.0028 0.2518 0.1602 0.1324 0.6906
31 F :s -0.0060 -0.0000 -0.0021 0.0158 -0.0126 -0.0203 -0.0338
32 F :s -0.0954 -0.0000 -0.0199 -0.0385 0.0902 -0.1463 -0.0932
33 F :s 0.0607 -0.0000 0.0275 -0.2307 0.1584 0.2746 0.4580
34 F :s 0.1942 0.0000 0.1062 -0.4727 0.5758 0.7048 1.5928
35 F :s -4.6520 0.0000 -2.1724 -0.3279 -11.0989 -3.1114 -19.3015
36 F :pz 0.0317 0.0000 0.0580 -0.0953 0.0239 0.0200 -0.0726
37 F :pz -0.2100 -0.0000 -0.0634 -0.2547 -0.4327 0.2014 -0.2679
38 F :pz 0.8710 0.0000 0.2625 1.1016 1.8057 -0.8260 1.1730
39 F :pz 1.0357 -0.0000 0.4939 0.3427 2.5208 0.0561 3.6625
40 F :dxx 0.0015 0.0003 0.0009 -0.0063 0.0041 0.0077 0.0121
41 F :dyy 0.0015 -0.0003 0.0009 -0.0063 0.0041 0.0077 0.0121
42 F :dzz 0.0026 -0.0000 0.0005 -0.0063 0.0072 0.0061 0.0137
43 F :dxx 0.0061 0.0001 0.0026 -0.0171 0.0143 0.0196 0.0335
44 F :dyy 0.0061 -0.0001 0.0026 -0.0171 0.0143 0.0196 0.0335
45 F :dzz 0.0012 -0.0000 0.0009 -0.0170 0.0053 0.0226 0.0356
46 F :dxx 0.0948 0.0000 0.0424 -0.2440 0.2380 0.3065 0.5982
47 F :dyy 0.0948 -0.0000 0.0424 -0.2440 0.2380 0.3065 0.5982
48 F :dzz 0.0138 0.0000 0.0185 -0.2803 0.0816 0.3597 0.5277
52 F :fxxz -0.0753 -0.0000 -0.0227 -0.1009 -0.1558 0.0688 -0.1048
53 F :fyyz -0.0753 0.0000 -0.0227 -0.1009 -0.1558 0.0688 -0.1048
54 F :fzzz -0.0726 -0.0000 -0.0206 -0.0974 -0.1516 0.0700 -0.0982
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :px -0.0685 -0.0028 0.0428 0.0030 0.0794 0.0002 0.0000
2 Li :px -0.0141 -0.1614 -0.3805 0.3551 1.5117 -0.2186 -0.0000
3 Li :px -0.0215 0.6639 2.2281 -1.2064 -2.5009 -0.1052 -0.0000
4 Li :px 0.0031 -1.3556 -1.2311 0.4786 0.8252 0.0377 -0.0000
5 Li :dxz -0.0293 0.0905 -0.2204 -0.8980 0.4699 -0.8632 0.0000
6 Li :dxz 0.0065 -0.3671 1.0197 4.0034 -2.4095 3.9341 -0.0000
7 Li :dxz -0.0210 0.1838 -0.6235 -1.7729 0.6435 -0.9780 -0.0000
8 Li :fxxx -0.0017 0.0096 0.0291 -0.0056 -0.0749 -0.0910 -0.0837
9 Li :fxyy -0.0017 0.0096 0.0291 -0.0056 -0.0749 -0.0910 0.2510
10 Li :fxzz -0.0114 0.0165 0.0394 -0.0662 -0.0867 0.2075 0.0000
11 Li :fxxx -0.0026 -0.0278 -0.0798 0.0289 0.2243 0.2247 0.2641
12 Li :fxyy -0.0026 -0.0278 -0.0798 0.0289 0.2243 0.2247 -0.7923
13 Li :fxzz -0.0024 -0.0313 -0.0723 0.1795 0.1761 -0.9153 0.0000
14 Li :g500 -0.0003 0.0279 -0.0789 -0.2985 0.1775 -0.3411 -0.0063
15 Li :g500 -0.0003 0.0279 -0.0789 -0.2985 0.1775 -0.3411 0.0190
16 Li :g500 -0.0023 0.0298 -0.0747 -0.3009 0.1685 -0.3581 -0.0000
17 F :px -0.9072 0.0534 -0.1097 0.1444 -0.1834 -0.0404 0.0000
18 F :px 0.0050 0.0125 0.0126 -0.0723 -0.0270 0.2334 -0.0000
19 F :px 0.0127 -0.0563 -0.0552 0.3065 0.1246 -0.9828 -0.0000
20 F :px -0.0336 0.0170 -0.0460 -0.1190 -0.0230 1.0936 0.0000
23 F :dxz 0.0162 0.0030 0.0090 -0.0214 -0.0244 0.0624 -0.0000
27 F :fxxx -0.0019 0.0057 0.0051 -0.0301 -0.0125 0.0953 0.0012
28 F :fxyy -0.0019 0.0057 0.0051 -0.0301 -0.0125 0.0953 -0.0035
29 F :fxzz -0.0061 0.0064 0.0051 -0.0304 -0.0142 0.0864 -0.0000
Orbital 8 9 10 11
1 Li :px 0.0526 -0.3268 0.0149 -0.1071
2 Li :px -1.4245 -0.9364 -4.1682 2.9086
3 Li :px 1.1041 -2.0361 0.2019 -0.1538
4 Li :px -0.2965 0.5493 -0.0479 0.0349
5 Li :dxz 1.8991 0.6997 -1.7618 -2.0100
6 Li :dxz -8.8826 -3.6274 3.1940 10.3371
7 Li :dxz 1.4003 0.4499 -0.7704 -0.9979
8 Li :fxxx 0.0000 -0.1588 0.1160 -0.2180
9 Li :fxyy 0.0000 -0.1588 0.1160 -0.2180
10 Li :fxzz 0.2382 -0.1954 -0.2875 0.6651
11 Li :fxxx 0.0239 0.5563 0.3193 -0.1270
12 Li :fxyy 0.0239 0.5563 0.3193 -0.1270
13 Li :fxzz -0.8838 0.1755 -0.6376 0.0610
14 Li :g500 0.6196 0.2633 -0.5229 -0.8367
15 Li :g500 0.6196 0.2633 -0.5229 -0.8367
16 Li :g500 0.6082 0.2232 -0.6516 -0.7830
17 F :px 0.2865 0.1803 -0.1469 0.3502
18 F :px 0.3846 0.0605 0.5502 -0.4037
19 F :px -1.6406 -0.2547 -2.4612 1.8775
20 F :px 1.8541 1.2131 5.6083 -3.7906
22 F :dxz 0.0009 0.0022 -0.0040 0.0294
23 F :dxz 0.0220 -0.0375 -0.1657 0.3116
26 F :fxzz 0.0053 0.0013 0.0105 -0.0064
27 F :fxxx 0.1633 0.0280 0.2487 -0.1902
28 F :fxyy 0.1633 0.0280 0.2487 -0.1902
29 F :fxzz 0.1645 0.0225 0.2455 -0.2076
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :py -0.0685 -0.0028 0.0428 0.0030 0.0794 0.0002 0.0000
2 Li :py -0.0141 -0.1614 -0.3805 0.3551 1.5117 -0.2186 -0.0000
3 Li :py -0.0215 0.6639 2.2281 -1.2064 -2.5009 -0.1052 -0.0000
4 Li :py 0.0031 -1.3556 -1.2311 0.4786 0.8252 0.0377 -0.0000
5 Li :dyz -0.0293 0.0905 -0.2204 -0.8980 0.4699 -0.8632 0.0000
6 Li :dyz 0.0065 -0.3671 1.0197 4.0034 -2.4095 3.9341 -0.0000
7 Li :dyz -0.0210 0.1838 -0.6235 -1.7729 0.6435 -0.9780 0.0000
8 Li :fxxy -0.0017 0.0096 0.0291 -0.0056 -0.0749 -0.0910 0.2510
9 Li :fyyy -0.0017 0.0096 0.0291 -0.0056 -0.0749 -0.0910 -0.0837
10 Li :fyzz -0.0114 0.0165 0.0394 -0.0662 -0.0867 0.2075 -0.0000
11 Li :fxxy -0.0026 -0.0278 -0.0798 0.0289 0.2243 0.2247 -0.7923
12 Li :fyyy -0.0026 -0.0278 -0.0798 0.0289 0.2243 0.2247 0.2641
13 Li :fyzz -0.0024 -0.0313 -0.0723 0.1795 0.1761 -0.9153 -0.0000
14 Li :g500 -0.0003 0.0279 -0.0789 -0.2985 0.1775 -0.3411 0.0190
15 Li :g500 -0.0003 0.0279 -0.0789 -0.2985 0.1775 -0.3411 -0.0063
16 Li :g500 -0.0023 0.0298 -0.0747 -0.3009 0.1685 -0.3581 0.0000
17 F :py -0.9072 0.0534 -0.1097 0.1444 -0.1834 -0.0404 0.0000
18 F :py 0.0050 0.0125 0.0126 -0.0723 -0.0270 0.2334 0.0000
19 F :py 0.0127 -0.0563 -0.0552 0.3065 0.1246 -0.9828 -0.0000
20 F :py -0.0336 0.0170 -0.0460 -0.1190 -0.0230 1.0936 0.0000
23 F :dyz 0.0162 0.0030 0.0090 -0.0214 -0.0244 0.0624 0.0000
27 F :fxxy -0.0019 0.0057 0.0051 -0.0301 -0.0125 0.0953 -0.0035
28 F :fyyy -0.0019 0.0057 0.0051 -0.0301 -0.0125 0.0953 0.0012
29 F :fyzz -0.0061 0.0064 0.0051 -0.0304 -0.0142 0.0864 -0.0000
Orbital 8 9 10 11
1 Li :py 0.0526 -0.3268 0.0149 -0.1071
2 Li :py -1.4245 -0.9364 -4.1682 2.9086
3 Li :py 1.1041 -2.0361 0.2019 -0.1538
4 Li :py -0.2965 0.5493 -0.0479 0.0349
5 Li :dyz 1.8991 0.6997 -1.7618 -2.0100
6 Li :dyz -8.8826 -3.6274 3.1940 10.3371
7 Li :dyz 1.4003 0.4499 -0.7704 -0.9979
8 Li :fxxy 0.0000 -0.1588 0.1160 -0.2180
9 Li :fyyy 0.0000 -0.1588 0.1160 -0.2180
10 Li :fyzz 0.2382 -0.1954 -0.2875 0.6651
11 Li :fxxy 0.0239 0.5563 0.3193 -0.1270
12 Li :fyyy 0.0239 0.5563 0.3193 -0.1270
13 Li :fyzz -0.8838 0.1755 -0.6376 0.0610
14 Li :g500 0.6196 0.2633 -0.5229 -0.8367
15 Li :g500 0.6196 0.2633 -0.5229 -0.8367
16 Li :g500 0.6082 0.2232 -0.6516 -0.7830
17 F :py 0.2865 0.1803 -0.1469 0.3502
18 F :py 0.3846 0.0605 0.5502 -0.4037
19 F :py -1.6406 -0.2547 -2.4612 1.8775
20 F :py 1.8541 1.2131 5.6083 -3.7906
22 F :dyz 0.0009 0.0022 -0.0040 0.0294
23 F :dyz 0.0220 -0.0375 -0.1657 0.3116
26 F :fyzz 0.0053 0.0013 0.0105 -0.0064
27 F :fxxy 0.1633 0.0280 0.2487 -0.1902
28 F :fyyy 0.1633 0.0280 0.2487 -0.1902
29 F :fyzz 0.1645 0.0225 0.2455 -0.2076
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :dxy 0.8311 -1.7000 0.8341 -3.0780 -0.0876 -0.0000 0.1262
2 Li :dxy -3.7314 7.8564 -3.8462 11.5034 0.5987 0.0000 -0.3289
3 Li :dxy 1.8325 -1.6440 0.7499 -1.4339 -0.0732 -0.0000 0.0350
4 Li :fxyz 0.0267 0.1831 0.4010 0.0776 0.2803 -0.0000 1.5910
5 Li :fxyz -0.0741 -0.6041 -1.1491 -0.0318 -0.0968 0.0000 -1.0321
6 Li :g500 0.2835 -0.5960 0.2825 -1.0715 -0.1739 -0.2887 0.0407
7 Li :g500 0.2835 -0.5960 0.2825 -1.0715 -0.1739 0.2887 0.0407
8 Li :g500 0.2851 -0.5773 0.3277 -1.1103 0.6503 -0.0000 -0.0387
9 F :dxy 0.0005 0.0011 -0.0004 -0.0032 0.0133 -0.0000 0.0087
10 F :dxy 0.0003 -0.0010 -0.0111 -0.0043 -0.0144 -0.0000 0.0058
11 F :dxy 0.0001 -0.0092 -0.0645 -0.0080 -0.2192 0.0000 -0.0006
13 F :fxyz -0.0000 0.0081 0.0156 0.0073 0.0358 -0.0000 0.0279
Orbital 8 9 10
1 Li :dxy -0.8480 -0.4988 0.1781
2 Li :dxy 9.8792 -0.0465 0.8144
3 Li :dxy -0.9516 0.0159 -0.0672
4 Li :fxyz -0.1099 -1.0101 0.3429
5 Li :fxyz 0.0330 0.2759 -0.2231
6 Li :g500 -1.0865 0.0664 -0.1063
7 Li :g500 -1.0865 0.0664 -0.1063
8 Li :g500 -1.1360 -0.4288 -0.0786
9 F :dxy 0.0014 -0.0042 -0.0397
10 F :dxy 0.0173 0.1668 -0.0225
11 F :dxy 0.1371 1.6173 -0.0413
12 F :fxyz -0.0025 0.0012 -0.0917
13 F :fxyz 0.0013 0.0044 1.0616
14 F :g500 -0.0025 -0.0332 -0.0263
15 F :g500 -0.0025 -0.0332 -0.0263
16 F :g500 -0.0029 -0.0319 -0.0291
Total CPU time used in SIRIUS : 2.73 seconds
Total wall time used in SIRIUS : 1.04 seconds
Date and time (Linux) : Wed Jan 22 21:40:56 2020
Host name : nazare082.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 -26.1252
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -2.3984
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 : -107.1876858640859069
Iter. 1: Coupled cluster CC2 energy : -107.1875856580476665
Iter. 2: Coupled cluster CC2 energy : -107.1901208087567312
Iter. 3: Coupled cluster CC2 energy : -107.1908559078766388
Iter. 4: Coupled cluster CC2 energy : -107.1907371169905048
Iter. 5: Coupled cluster CC2 energy : -107.1907284313545858
Iter. 6: Coupled cluster CC2 energy : -107.1907437432506356
Iter. 7: Coupled cluster CC2 energy : -107.1907454486243552
Iter. 8: Coupled cluster CC2 energy : -107.1907443104840922
Iter. 9: Coupled cluster CC2 energy : -107.1907443429644502
Iter. 10: Coupled cluster CC2 energy : -107.1907443259068629
Iter. 11: Coupled cluster CC2 energy : -107.1907443177673827
CC2 energy converged to within 0.10D-07 is -107.190744317767
Final 2-norm of the CC vector function: 4.00286453D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.8899035376
Total MP2 energy: -107.1876858641
Total CC2 energy: -107.1907443178
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 37954
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 57
Start vector guessed from diagonal
... selected element no.113
Start vector guessed from diagonal
... selected element no.144
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2470910592 6.7236897468
2 0.3260154000 8.8713303070
3 0.3457571807 9.4085314872
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.943653258565675
@@ 1 2 -106.864728917795361
@@ 1 3 -106.844987137075520
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7237 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7649 %
Double Excitation Contribution : 7.2351 %
||T1||/||T2|| : 3.5807
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 | | 0.775157 |
| 1 1 | 3 2 | 59 | | 0.480460 |
| 1 1 | 6 2 | 62 | | -0.193188 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 4 1 1 2 | 116 57 | 6727 | 0.055680 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | 7078 | -0.054726 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | 10788 | 0.055680 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | 11232 | -0.054726 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9387
Printed all single excitations greater than 0.192629
Printed all double excitations greater than 0.053796
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8713 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6149 %
Double Excitation Contribution : 7.3851 %
||T1||/||T2|| : 3.5413
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 | | -0.842577 |
| 1 1 | 4 2 | 60 | | 0.337429 |
| 1 1 | 7 2 | 63 | | 0.197356 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 7 2 2 2 | 63 58 | 2011 | -0.063383 |
| 1 1 1 1 | 13 2 2 2 | 69 58 | 2404 | 0.056964 |
| 2 1 2 1 | 3 2 1 2 | 115 58 | 6613 | 0.056821 |
| 2 1 2 1 | 4 2 1 2 | 116 58 | 6728 | -0.054815 |
| 2 1 2 1 | 7 2 1 2 | 119 58 | 7079 | 0.063450 |
| 3 1 3 1 | 3 2 1 2 | 146 58 | 10643 | 0.056821 |
| 3 1 3 1 | 4 2 1 2 | 147 58 | 10789 | -0.054815 |
| 3 1 3 1 | 7 2 1 2 | 150 58 | 11233 | 0.063450 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9437
Printed all single excitations greater than 0.192473
Printed all double excitations greater than 0.054351
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4085 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2641 %
Double Excitation Contribution : 6.7359 %
||T1||/||T2|| : 3.7210
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 | | 0.576783 |
| 2 2 | 2 1 | 114 | | -0.324752 |
| 3 3 | 1 1 | 144 | | -0.576783 |
| 3 3 | 2 1 | 145 | | 0.324752 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | 0.052184 |
| 3 3 3 3 | 2 1 1 1 | 145 144 | 10584 | -0.052184 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9390
Printed all single excitations greater than 0.193147
Printed all double excitations greater than 0.051907
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 75734
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 57
Start vector guessed from diagonal
... selected element no.113
Start vector guessed from diagonal
... selected element no.144
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2463506617 6.7035425063
2 0.3237657917 8.8101153525
3 0.3396470875 9.2422673948
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.944393656053606
@@ 1 2 -106.866978526048456
@@ 1 3 -106.851097230227879
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7035 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1336 %
Double Excitation Contribution (+/-): 1.0320 % / 1.8344 %
||T1||/||T2|| : 5.8213
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 | | 0.787906 |
| 1 1 | 3 2 | 59 | | 0.491244 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 1 2 1 | 64 1 | (+) 2017 | 0.007292 |
| 1 1 1 1 | 14 1 2 1 | 70 1 | (+) 2416 | -0.009468 |
| 1 1 1 1 | 24 1 2 1 | 80 1 | (+) 3161 | 0.006971 |
| 1 1 1 1 | 25 1 2 1 | 81 1 | (+) 3241 | -0.007357 |
| 1 1 1 1 | 1 7 2 1 | 57 7 | (-) 1603 | -0.006953 |
| 1 1 1 1 | 1 8 2 1 | 57 8 | (-) 1604 | 0.009689 |
| 1 1 1 1 | 1 13 2 1 | 57 13 | (-) 1609 | 0.006829 |
| 1 1 1 1 | 1 14 2 1 | 57 14 | (-) 1610 | -0.011742 |
| 1 1 1 1 | 3 14 2 1 | 59 14 | (-) 1725 | -0.007188 |
| 1 1 1 1 | 1 24 2 1 | 57 24 | (-) 1620 | 0.010727 |
| 1 1 1 1 | 1 31 2 1 | 57 31 | (-) 1627 | -0.007311 |
| 1 1 1 1 | 2 1 2 2 | 58 57 | (-) 1710 | -0.007030 |
| 1 1 1 1 | 6 1 2 2 | 62 57 | (-) 1948 | -0.009138 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | 0.024295 |
| 1 1 1 1 | 10 1 2 2 | 66 57 | (-) 2202 | 0.011101 |
| 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | -0.025368 |
| 1 1 1 1 | 16 1 2 2 | 72 57 | (-) 2613 | -0.020409 |
| 1 1 1 1 | 18 1 2 2 | 74 57 | (-) 2758 | 0.011747 |
| 1 1 1 1 | 22 1 2 2 | 78 57 | (-) 3060 | -0.015085 |
| 1 1 1 1 | 23 1 2 2 | 79 57 | (-) 3138 | -0.007406 |
| 1 1 1 1 | 24 1 2 2 | 80 57 | (-) 3217 | -0.006893 |
| 1 1 1 1 | 25 1 2 2 | 81 57 | (-) 3297 | -0.008231 |
| 1 1 1 1 | 28 1 2 2 | 84 57 | (-) 3543 | 0.007971 |
| 1 1 1 1 | 30 1 2 2 | 86 57 | (-) 3712 | 0.011307 |
| 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | 0.013442 |
| 1 1 1 1 | 13 3 2 2 | 69 59 | (-) 2405 | -0.014854 |
| 1 1 1 1 | 16 3 2 2 | 72 59 | (-) 2615 | -0.012263 |
| 1 1 1 1 | 22 3 2 2 | 78 59 | (-) 3062 | -0.009570 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (+) 6385 | -0.012098 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | -0.014138 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | (+) 6498 | 0.021143 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | 0.024697 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | -0.022248 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | -0.024521 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | (+) 6727 | 0.024880 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | (-) 6727 | 0.028325 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | (+) 7078 | -0.025225 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | (-) 7078 | -0.027780 |
| 2 1 2 1 | 8 1 1 2 | 120 57 | (+) 7197 | -0.014401 |
| 2 1 2 1 | 8 1 1 2 | 120 57 | (-) 7197 | -0.015800 |
| 2 1 2 1 | 9 1 1 2 | 121 57 | (+) 7317 | 0.006907 |
| 2 1 2 1 | 9 1 1 2 | 121 57 | (-) 7317 | 0.006916 |
| 2 1 2 1 | 10 1 1 2 | 122 57 | (+) 7438 | -0.016290 |
| 2 1 2 1 | 10 1 1 2 | 122 57 | (-) 7438 | -0.017436 |
| 2 1 2 1 | 13 1 1 2 | 125 57 | (+) 7807 | -0.009890 |
| 2 1 2 1 | 13 1 1 2 | 125 57 | (-) 7807 | -0.010580 |
| 2 1 2 1 | 15 1 1 2 | 127 57 | (+) 8058 | -0.010386 |
| 2 1 2 1 | 15 1 1 2 | 127 57 | (-) 8058 | -0.011808 |
| 2 1 2 1 | 17 1 1 2 | 129 57 | (+) 8313 | -0.007441 |
| 2 1 2 1 | 17 1 1 2 | 129 57 | (-) 8313 | -0.007166 |
| 2 1 2 1 | 18 1 1 2 | 130 57 | (+) 8442 | 0.007054 |
| 2 1 2 1 | 18 1 1 2 | 130 57 | (-) 8442 | 0.007964 |
| 2 1 2 1 | 1 3 1 2 | 113 59 | (-) 6387 | -0.008126 |
| 2 1 2 1 | 2 3 1 2 | 114 59 | (+) 6500 | 0.011889 |
| 2 1 2 1 | 2 3 1 2 | 114 59 | (-) 6500 | 0.014801 |
| 2 1 2 1 | 3 3 1 2 | 115 59 | (+) 6614 | -0.012301 |
| 2 1 2 1 | 3 3 1 2 | 115 59 | (-) 6614 | -0.013778 |
| 2 1 2 1 | 4 3 1 2 | 116 59 | (+) 6729 | 0.015020 |
| 2 1 2 1 | 4 3 1 2 | 116 59 | (-) 6729 | 0.017786 |
| 2 1 2 1 | 7 3 1 2 | 119 59 | (+) 7080 | -0.014435 |
| 2 1 2 1 | 7 3 1 2 | 119 59 | (-) 7080 | -0.016029 |
| 2 1 2 1 | 8 3 1 2 | 120 59 | (+) 7199 | -0.009542 |
| 2 1 2 1 | 8 3 1 2 | 120 59 | (-) 7199 | -0.010540 |
| 2 1 2 1 | 10 3 1 2 | 122 59 | (+) 7440 | -0.009903 |
| 2 1 2 1 | 10 3 1 2 | 122 59 | (-) 7440 | -0.010589 |
| 2 1 2 1 | 15 3 1 2 | 127 59 | (-) 8060 | -0.007237 |
| 2 1 2 1 | 4 6 1 2 | 116 62 | (-) 6732 | -0.007451 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (+) 10353 | -0.012098 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | -0.014138 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | (+) 10497 | 0.021143 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | 0.024697 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | -0.022248 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | -0.024521 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | (+) 10788 | 0.024880 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | (-) 10788 | 0.028325 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | (+) 11232 | -0.025225 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | (-) 11232 | -0.027780 |
| 3 1 3 1 | 8 1 1 2 | 151 57 | (+) 11382 | -0.014401 |
| 3 1 3 1 | 8 1 1 2 | 151 57 | (-) 11382 | -0.015800 |
| 3 1 3 1 | 9 1 1 2 | 152 57 | (+) 11533 | 0.006907 |
| 3 1 3 1 | 9 1 1 2 | 152 57 | (-) 11533 | 0.006916 |
| 3 1 3 1 | 10 1 1 2 | 153 57 | (+) 11685 | -0.016290 |
| 3 1 3 1 | 10 1 1 2 | 153 57 | (-) 11685 | -0.017436 |
| 3 1 3 1 | 13 1 1 2 | 156 57 | (+) 12147 | -0.009890 |
| 3 1 3 1 | 13 1 1 2 | 156 57 | (-) 12147 | -0.010580 |
| 3 1 3 1 | 15 1 1 2 | 158 57 | (+) 12460 | -0.010386 |
| 3 1 3 1 | 15 1 1 2 | 158 57 | (-) 12460 | -0.011808 |
| 3 1 3 1 | 17 1 1 2 | 160 57 | (+) 12777 | -0.007441 |
| 3 1 3 1 | 17 1 1 2 | 160 57 | (-) 12777 | -0.007166 |
| 3 1 3 1 | 18 1 1 2 | 161 57 | (+) 12937 | 0.007054 |
| 3 1 3 1 | 18 1 1 2 | 161 57 | (-) 12937 | 0.007964 |
| 3 1 3 1 | 1 3 1 2 | 144 59 | (-) 10355 | -0.008126 |
| 3 1 3 1 | 2 3 1 2 | 145 59 | (+) 10499 | 0.011889 |
| 3 1 3 1 | 2 3 1 2 | 145 59 | (-) 10499 | 0.014801 |
| 3 1 3 1 | 3 3 1 2 | 146 59 | (+) 10644 | -0.012301 |
| 3 1 3 1 | 3 3 1 2 | 146 59 | (-) 10644 | -0.013778 |
| 3 1 3 1 | 4 3 1 2 | 147 59 | (+) 10790 | 0.015020 |
| 3 1 3 1 | 4 3 1 2 | 147 59 | (-) 10790 | 0.017786 |
| 3 1 3 1 | 7 3 1 2 | 150 59 | (+) 11234 | -0.014435 |
| 3 1 3 1 | 7 3 1 2 | 150 59 | (-) 11234 | -0.016029 |
| 3 1 3 1 | 8 3 1 2 | 151 59 | (+) 11384 | -0.009542 |
| 3 1 3 1 | 8 3 1 2 | 151 59 | (-) 11384 | -0.010540 |
| 3 1 3 1 | 10 3 1 2 | 153 59 | (+) 11687 | -0.009903 |
| 3 1 3 1 | 10 3 1 2 | 153 59 | (-) 11687 | -0.010589 |
| 3 1 3 1 | 15 3 1 2 | 158 59 | (-) 12462 | -0.007237 |
| 3 1 3 1 | 4 6 1 2 | 147 62 | (-) 10793 | -0.007451 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9408
Printed all single excitations greater than 0.197113
Printed all double excitations greater than 0.006772
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8101 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0956 %
Double Excitation Contribution (+/-): 1.0717 % / 1.8327 %
||T1||/||T2|| : 5.7819
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 | | -0.844233 |
| 1 1 | 4 2 | 60 | | 0.351262 |
| 1 1 | 7 2 | 63 | | 0.232145 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 2 2 1 | 64 2 | (+) 2018 | -0.007703 |
| 1 1 1 1 | 14 2 2 1 | 70 2 | (+) 2417 | 0.010077 |
| 1 1 1 1 | 24 2 2 1 | 80 2 | (+) 3162 | -0.007591 |
| 1 1 1 1 | 25 2 2 1 | 81 2 | (+) 3242 | 0.007670 |
| 1 1 1 1 | 2 7 2 1 | 58 7 | (-) 1660 | 0.007511 |
| 1 1 1 1 | 2 8 2 1 | 58 8 | (-) 1661 | -0.010325 |
| 1 1 1 1 | 2 13 2 1 | 58 13 | (-) 1666 | -0.007741 |
| 1 1 1 1 | 2 14 2 1 | 58 14 | (-) 1667 | 0.012467 |
| 1 1 1 1 | 2 24 2 1 | 58 24 | (-) 1677 | -0.011706 |
| 1 1 1 1 | 2 31 2 1 | 58 31 | (-) 1684 | 0.007983 |
| 1 1 1 1 | 2 1 2 2 | 58 57 | (-) 1710 | -0.007275 |
| 1 1 1 1 | 6 2 2 2 | 62 58 | (-) 1949 | 0.009228 |
| 1 1 1 1 | 7 2 2 2 | 63 58 | (-) 2011 | -0.027188 |
| 1 1 1 1 | 10 2 2 2 | 66 58 | (-) 2203 | -0.013907 |
| 1 1 1 1 | 13 2 2 2 | 69 58 | (-) 2404 | 0.028338 |
| 1 1 1 1 | 16 2 2 2 | 72 58 | (-) 2614 | 0.022344 |
| 1 1 1 1 | 18 2 2 2 | 74 58 | (-) 2759 | -0.015174 |
| 1 1 1 1 | 22 2 2 2 | 78 58 | (-) 3061 | 0.015119 |
| 1 1 1 1 | 23 2 2 2 | 79 58 | (-) 3139 | 0.007510 |
| 1 1 1 1 | 24 2 2 2 | 80 58 | (-) 3218 | 0.007857 |
| 1 1 1 1 | 25 2 2 2 | 81 58 | (-) 3298 | 0.007516 |
| 1 1 1 1 | 28 2 2 2 | 84 58 | (-) 3544 | -0.007378 |
| 1 1 1 1 | 30 2 2 2 | 86 58 | (-) 3713 | -0.012791 |
| 1 1 1 1 | 7 4 2 2 | 63 60 | (-) 2013 | 0.009713 |
| 1 1 1 1 | 13 4 2 2 | 69 60 | (-) 2406 | -0.010675 |
| 1 1 1 1 | 16 4 2 2 | 72 60 | (-) 2616 | -0.008603 |
| 2 1 2 1 | 1 2 1 2 | 113 58 | (+) 6386 | 0.013928 |
| 2 1 2 1 | 1 2 1 2 | 113 58 | (-) 6386 | 0.014897 |
| 2 1 2 1 | 2 2 1 2 | 114 58 | (+) 6499 | -0.023114 |
| 2 1 2 1 | 2 2 1 2 | 114 58 | (-) 6499 | -0.024898 |
| 2 1 2 1 | 3 2 1 2 | 115 58 | (+) 6613 | 0.025446 |
| 2 1 2 1 | 3 2 1 2 | 115 58 | (-) 6613 | 0.028255 |
| 2 1 2 1 | 4 2 1 2 | 116 58 | (+) 6728 | -0.025006 |
| 2 1 2 1 | 4 2 1 2 | 116 58 | (-) 6728 | -0.027359 |
| 2 1 2 1 | 7 2 1 2 | 119 58 | (+) 7079 | 0.028776 |
| 2 1 2 1 | 7 2 1 2 | 119 58 | (-) 7079 | 0.031697 |
| 2 1 2 1 | 8 2 1 2 | 120 58 | (+) 7198 | 0.012889 |
| 2 1 2 1 | 8 2 1 2 | 120 58 | (-) 7198 | 0.014233 |
| 2 1 2 1 | 9 2 1 2 | 121 58 | (+) 7318 | -0.009546 |
| 2 1 2 1 | 9 2 1 2 | 121 58 | (-) 7318 | -0.009404 |
| 2 1 2 1 | 10 2 1 2 | 122 58 | (+) 7439 | 0.017423 |
| 2 1 2 1 | 10 2 1 2 | 122 58 | (-) 7439 | 0.018740 |
| 2 1 2 1 | 13 2 1 2 | 125 58 | (+) 7808 | 0.010484 |
| 2 1 2 1 | 13 2 1 2 | 125 58 | (-) 7808 | 0.011277 |
| 2 1 2 1 | 15 2 1 2 | 127 58 | (+) 8059 | 0.010877 |
| 2 1 2 1 | 15 2 1 2 | 127 58 | (-) 8059 | 0.012513 |
| 2 1 2 1 | 17 2 1 2 | 129 58 | (+) 8314 | 0.008603 |
| 2 1 2 1 | 17 2 1 2 | 129 58 | (-) 8314 | 0.008208 |
| 2 1 2 1 | 18 2 1 2 | 130 58 | (+) 8443 | -0.007317 |
| 2 1 2 1 | 18 2 1 2 | 130 58 | (-) 8443 | -0.008370 |
| 2 1 2 1 | 2 4 1 2 | 114 60 | (+) 6501 | 0.008823 |
| 2 1 2 1 | 2 4 1 2 | 114 60 | (-) 6501 | 0.009753 |
| 2 1 2 1 | 3 4 1 2 | 115 60 | (+) 6615 | -0.007914 |
| 2 1 2 1 | 3 4 1 2 | 115 60 | (-) 6615 | -0.010291 |
| 2 1 2 1 | 4 4 1 2 | 116 60 | (+) 6730 | 0.010222 |
| 2 1 2 1 | 4 4 1 2 | 116 60 | (-) 6730 | 0.011134 |
| 2 1 2 1 | 7 4 1 2 | 119 60 | (+) 7081 | -0.010456 |
| 2 1 2 1 | 7 4 1 2 | 119 60 | (-) 7081 | -0.012099 |
| 2 1 2 1 | 10 4 1 2 | 122 60 | (-) 7441 | -0.007331 |
| 2 1 2 1 | 7 7 1 2 | 119 63 | (-) 7084 | -0.007459 |
| 3 1 3 1 | 1 2 1 2 | 144 58 | (+) 10354 | 0.013928 |
| 3 1 3 1 | 1 2 1 2 | 144 58 | (-) 10354 | 0.014897 |
| 3 1 3 1 | 2 2 1 2 | 145 58 | (+) 10498 | -0.023114 |
| 3 1 3 1 | 2 2 1 2 | 145 58 | (-) 10498 | -0.024898 |
| 3 1 3 1 | 3 2 1 2 | 146 58 | (+) 10643 | 0.025446 |
| 3 1 3 1 | 3 2 1 2 | 146 58 | (-) 10643 | 0.028255 |
| 3 1 3 1 | 4 2 1 2 | 147 58 | (+) 10789 | -0.025006 |
| 3 1 3 1 | 4 2 1 2 | 147 58 | (-) 10789 | -0.027359 |
| 3 1 3 1 | 7 2 1 2 | 150 58 | (+) 11233 | 0.028776 |
| 3 1 3 1 | 7 2 1 2 | 150 58 | (-) 11233 | 0.031697 |
| 3 1 3 1 | 8 2 1 2 | 151 58 | (+) 11383 | 0.012889 |
| 3 1 3 1 | 8 2 1 2 | 151 58 | (-) 11383 | 0.014233 |
| 3 1 3 1 | 9 2 1 2 | 152 58 | (+) 11534 | -0.009546 |
| 3 1 3 1 | 9 2 1 2 | 152 58 | (-) 11534 | -0.009404 |
| 3 1 3 1 | 10 2 1 2 | 153 58 | (+) 11686 | 0.017423 |
| 3 1 3 1 | 10 2 1 2 | 153 58 | (-) 11686 | 0.018740 |
| 3 1 3 1 | 13 2 1 2 | 156 58 | (+) 12148 | 0.010484 |
| 3 1 3 1 | 13 2 1 2 | 156 58 | (-) 12148 | 0.011277 |
| 3 1 3 1 | 15 2 1 2 | 158 58 | (+) 12461 | 0.010877 |
| 3 1 3 1 | 15 2 1 2 | 158 58 | (-) 12461 | 0.012513 |
| 3 1 3 1 | 17 2 1 2 | 160 58 | (+) 12778 | 0.008603 |
| 3 1 3 1 | 17 2 1 2 | 160 58 | (-) 12778 | 0.008208 |
| 3 1 3 1 | 18 2 1 2 | 161 58 | (+) 12938 | -0.007317 |
| 3 1 3 1 | 18 2 1 2 | 161 58 | (-) 12938 | -0.008370 |
| 3 1 3 1 | 2 4 1 2 | 145 60 | (+) 10500 | 0.008823 |
| 3 1 3 1 | 2 4 1 2 | 145 60 | (-) 10500 | 0.009753 |
| 3 1 3 1 | 3 4 1 2 | 146 60 | (+) 10645 | -0.007914 |
| 3 1 3 1 | 3 4 1 2 | 146 60 | (-) 10645 | -0.010291 |
| 3 1 3 1 | 4 4 1 2 | 147 60 | (+) 10791 | 0.010222 |
| 3 1 3 1 | 4 4 1 2 | 147 60 | (-) 10791 | 0.011134 |
| 3 1 3 1 | 7 4 1 2 | 150 60 | (+) 11235 | -0.010456 |
| 3 1 3 1 | 7 4 1 2 | 150 60 | (-) 11235 | -0.012099 |
| 3 1 3 1 | 10 4 1 2 | 153 60 | (-) 11688 | -0.007331 |
| 3 1 3 1 | 7 7 1 2 | 150 63 | (-) 11238 | -0.007459 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9553
Printed all single excitations greater than 0.197074
Printed all double excitations greater than 0.006817
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2423 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7355 %
Double Excitation Contribution (+/-): 0.8773 % / 1.3873 %
||T1||/||T2|| : 6.5696
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 | | 0.556024 |
| 2 2 | 2 1 | 114 | | -0.354744 |
| 3 3 | 1 1 | 144 | | 0.556024 |
| 3 3 | 2 1 | 145 | | -0.354744 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 8 1 1 | 113 8 | (-) 6336 | 0.006183 |
| 2 1 2 1 | 1 14 1 1 | 113 14 | (+) 6342 | 0.006533 |
| 2 1 2 1 | 1 14 1 1 | 113 14 | (-) 6342 | -0.007523 |
| 2 1 2 1 | 1 24 1 1 | 113 24 | (-) 6352 | 0.006121 |
| 2 1 2 1 | 1 2 1 2 | 113 58 | (-) 6386 | 0.006280 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | (+) 6391 | 0.014281 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | (-) 6391 | -0.015697 |
| 2 1 2 1 | 2 7 1 2 | 114 63 | (+) 6504 | -0.007407 |
| 2 1 2 1 | 2 7 1 2 | 114 63 | (-) 6504 | 0.008290 |
| 2 1 2 1 | 1 10 1 2 | 113 66 | (+) 6394 | 0.006919 |
| 2 1 2 1 | 1 10 1 2 | 113 66 | (-) 6394 | -0.007280 |
| 2 1 2 1 | 1 13 1 2 | 113 69 | (+) 6397 | -0.013830 |
| 2 1 2 1 | 1 13 1 2 | 113 69 | (-) 6397 | 0.014655 |
| 2 1 2 1 | 2 13 1 2 | 114 69 | (+) 6510 | 0.007871 |
| 2 1 2 1 | 2 13 1 2 | 114 69 | (-) 6510 | -0.008186 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | -0.011273 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | 0.011922 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | (+) 6513 | 0.006593 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | -0.006889 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | 0.007536 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | -0.008172 |
| 2 1 2 1 | 1 22 1 2 | 113 78 | (+) 6406 | -0.007519 |
| 2 1 2 1 | 1 22 1 2 | 113 78 | (-) 6406 | 0.007890 |
| 2 1 2 1 | 1 30 1 2 | 113 86 | (+) 6414 | 0.006914 |
| 2 1 2 1 | 1 30 1 2 | 113 86 | (-) 6414 | -0.007331 |
| 3 1 3 1 | 1 8 1 1 | 144 8 | (-) 10304 | 0.006183 |
| 3 1 3 1 | 1 14 1 1 | 144 14 | (+) 10310 | 0.006533 |
| 3 1 3 1 | 1 14 1 1 | 144 14 | (-) 10310 | -0.007523 |
| 3 1 3 1 | 1 24 1 1 | 144 24 | (-) 10320 | 0.006121 |
| 3 1 3 1 | 1 2 1 2 | 144 58 | (-) 10354 | 0.006280 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | (+) 10359 | 0.014281 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | (-) 10359 | -0.015697 |
| 3 1 3 1 | 2 7 1 2 | 145 63 | (+) 10503 | -0.007407 |
| 3 1 3 1 | 2 7 1 2 | 145 63 | (-) 10503 | 0.008290 |
| 3 1 3 1 | 1 10 1 2 | 144 66 | (+) 10362 | 0.006919 |
| 3 1 3 1 | 1 10 1 2 | 144 66 | (-) 10362 | -0.007280 |
| 3 1 3 1 | 1 13 1 2 | 144 69 | (+) 10365 | -0.013830 |
| 3 1 3 1 | 1 13 1 2 | 144 69 | (-) 10365 | 0.014655 |
| 3 1 3 1 | 2 13 1 2 | 145 69 | (+) 10509 | 0.007871 |
| 3 1 3 1 | 2 13 1 2 | 145 69 | (-) 10509 | -0.008186 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | -0.011273 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | 0.011922 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | (+) 10512 | 0.006593 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | -0.006889 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | 0.007536 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | -0.008172 |
| 3 1 3 1 | 1 22 1 2 | 144 78 | (+) 10374 | -0.007519 |
| 3 1 3 1 | 1 22 1 2 | 144 78 | (-) 10374 | 0.007890 |
| 3 1 3 1 | 1 30 1 2 | 144 86 | (+) 10382 | 0.006914 |
| 3 1 3 1 | 1 30 1 2 | 144 86 | (-) 10382 | -0.007331 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.012691 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.018182 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.019393 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.021877 |
| 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | -0.011009 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.007346 |
| 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | -0.013437 |
| 2 2 2 2 | 13 1 1 1 | 125 113 | (-) 7863 | -0.007916 |
| 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | -0.007850 |
| 2 2 2 2 | 17 1 1 1 | 129 113 | (-) 8369 | -0.006595 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | 0.007593 |
| 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | -0.009993 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | 0.012377 |
| 2 2 2 2 | 8 2 1 1 | 120 114 | (-) 7254 | 0.007227 |
| 2 2 2 2 | 10 2 1 1 | 122 114 | (-) 7495 | 0.008305 |
| 3 2 3 2 | 1 1 1 1 | 144 113 | (+) 10409 | -0.018128 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | 0.020040 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | (-) 10553 | 0.011006 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | -0.017714 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | -0.015802 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | 0.017615 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | 0.016738 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | -0.017583 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | -0.019069 |
| 3 2 3 2 | 8 1 1 1 | 151 113 | (+) 11438 | -0.008598 |
| 3 2 3 2 | 8 1 1 1 | 151 113 | (-) 11438 | -0.009432 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | 0.006253 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | (+) 11741 | -0.010460 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | (-) 11741 | -0.011710 |
| 3 2 3 2 | 13 1 1 1 | 156 113 | (+) 12203 | -0.006217 |
| 3 2 3 2 | 13 1 1 1 | 156 113 | (-) 12203 | -0.006961 |
| 3 2 3 2 | 15 1 1 1 | 158 113 | (+) 12516 | -0.006447 |
| 3 2 3 2 | 15 1 1 1 | 158 113 | (-) 12516 | -0.007117 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | 0.020040 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | (-) 10410 | -0.011006 |
| 3 2 3 2 | 2 2 1 1 | 145 114 | (+) 10554 | -0.017407 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | 0.011058 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | 0.006580 |
| 3 2 3 2 | 4 2 1 1 | 147 114 | (+) 10845 | -0.012362 |
| 3 2 3 2 | 4 2 1 1 | 147 114 | (-) 10845 | -0.008583 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | 0.009585 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | 0.010668 |
| 3 2 3 2 | 8 2 1 1 | 151 114 | (-) 11439 | 0.006205 |
| 3 2 3 2 | 10 2 1 1 | 153 114 | (-) 11742 | 0.007187 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | -0.017714 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | 0.015802 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | 0.011058 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | -0.006580 |
| 3 2 3 2 | 3 3 1 1 | 146 115 | (+) 10700 | -0.006492 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | 0.017615 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | -0.016738 |
| 3 2 3 2 | 2 4 1 1 | 145 116 | (+) 10556 | -0.012362 |
| 3 2 3 2 | 2 4 1 1 | 145 116 | (-) 10556 | 0.008583 |
| 3 2 3 2 | 4 4 1 1 | 147 116 | (+) 10847 | -0.006211 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | -0.017583 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | 0.019069 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | 0.009585 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | -0.010668 |
| 3 2 3 2 | 1 8 1 1 | 144 120 | (+) 10416 | -0.008598 |
| 3 2 3 2 | 1 8 1 1 | 144 120 | (-) 10416 | 0.009432 |
| 3 2 3 2 | 2 8 1 1 | 145 120 | (-) 10560 | -0.006205 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | -0.006253 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | (+) 10418 | -0.010460 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | (-) 10418 | 0.011710 |
| 3 2 3 2 | 2 10 1 1 | 145 122 | (-) 10562 | -0.007187 |
| 3 2 3 2 | 1 13 1 1 | 144 125 | (+) 10421 | -0.006217 |
| 3 2 3 2 | 1 13 1 1 | 144 125 | (-) 10421 | 0.006961 |
| 3 2 3 2 | 1 15 1 1 | 144 127 | (+) 10423 | -0.006447 |
| 3 2 3 2 | 1 15 1 1 | 144 127 | (-) 10423 | 0.007117 |
| 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | 0.012691 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | -0.018182 |
| 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | 0.019393 |
| 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | -0.021877 |
| 3 3 3 3 | 8 1 1 1 | 151 144 | (-) 11469 | -0.011009 |
| 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | 0.007346 |
| 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | -0.013437 |
| 3 3 3 3 | 13 1 1 1 | 156 144 | (-) 12234 | -0.007916 |
| 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | -0.007850 |
| 3 3 3 3 | 17 1 1 1 | 160 144 | (-) 12864 | -0.006595 |
| 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | 0.007593 |
| 3 3 3 3 | 4 2 1 1 | 147 145 | (-) 10876 | -0.009993 |
| 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | 0.012377 |
| 3 3 3 3 | 8 2 1 1 | 151 145 | (-) 11470 | 0.007227 |
| 3 3 3 3 | 10 2 1 1 | 153 145 | (-) 11773 | 0.008305 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9418
Printed all single excitations greater than 0.197722
Printed all double excitations greater than 0.006019
*******************************************************************************
--------------------------
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 0.2770331138 7.5384544977
2 0.3172798137 8.6336229127
3 0.3559017657 9.6845796873
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.913711203996343
@@ 2 2 -106.873464504065609
@@ 2 3 -106.834842552072246
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5385 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0337 %
Double Excitation Contribution : 6.9663 %
||T1||/||T2|| : 3.6544
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 | | 0.776072 |
| 1 2 | 3 1 | 65 | | 0.477736 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 26 2 2 | 48 82 | 10902 | 0.056705 |
| 2 1 1 1 | 18 26 2 2 | 49 82 | 10903 | -0.054236 |
| 2 1 1 1 | 19 26 2 2 | 50 82 | 10904 | 0.063171 |
| 2 1 1 1 | 22 26 2 2 | 53 82 | 10907 | -0.058767 |
| 1 1 2 1 | 19 26 1 2 | 81 82 | 10935 | 0.053394 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9203
Printed all single excitations greater than 0.192908
Printed all double excitations greater than 0.052788
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6336 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6950 %
Double Excitation Contribution : 7.3050 %
||T1||/||T2|| : 3.5622
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 | | 0.819983 |
| 2 1 | 2 2 | 33 | | -0.449231 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 15 42 1 1 | 15 42 | 5509 | -0.055428 |
| 2 1 1 1 | 16 42 1 1 | 16 42 | 5510 | 0.057245 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | 5513 | -0.061102 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | 5540 | -0.054321 |
| 2 1 1 1 | 16 42 2 1 | 47 42 | 5541 | 0.056334 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | 5544 | -0.060524 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | 5457 | 0.055429 |
| 1 1 2 1 | 41 41 1 1 | 103 41 | 5463 | -0.054650 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9487
Printed all single excitations greater than 0.192556
Printed all double excitations greater than 0.054056
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.6846 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0460 %
Double Excitation Contribution : 6.9540 %
||T1||/||T2|| : 3.6579
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 | | 0.838347 |
| 1 2 | 4 1 | 66 | | -0.347016 |
| 1 2 | 7 1 | 69 | | -0.199650 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 26 27 1 2 | 88 83 | 11076 | 0.055337 |
| 1 1 2 1 | 27 27 1 2 | 89 83 | 11077 | -0.064466 |
| 1 1 2 1 | 28 27 1 2 | 90 83 | 11078 | 0.059803 |
| 1 1 2 1 | 31 27 1 2 | 93 83 | 11081 | -0.067979 |
| 4 1 3 1 | 2 27 1 2 | 120 83 | 11108 | -0.054829 |
| 4 1 3 1 | 6 27 1 2 | 124 83 | 11112 | -0.059386 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9408
Printed all single excitations greater than 0.192921
Printed all double excitations greater than 0.052741
*******************************************************************************
--------------------------
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 0.2759087495 7.5078589896
2 0.3162299008 8.6050533287
3 0.3541925844 9.6380704973
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.914835568266668
@@ 2 2 -106.874514416992710
@@ 2 3 -106.836551733410431
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5079 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5540 %
Double Excitation Contribution (+/-): 0.7631 % / 1.6829 %
||T1||/||T2|| : 6.3153
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 | | 0.785828 |
| 1 2 | 3 1 | 65 | | 0.487948 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 26 1 2 | 3 82 | (-) 10857 | 0.020428 |
| 2 1 1 1 | 6 26 1 2 | 6 82 | (-) 10860 | 0.016997 |
| 2 1 1 1 | 8 26 1 2 | 8 82 | (-) 10862 | -0.010277 |
| 2 1 1 1 | 12 26 1 2 | 12 82 | (-) 10866 | 0.011830 |
| 2 1 1 1 | 20 26 1 2 | 20 82 | (-) 10874 | -0.010106 |
| 2 1 1 1 | 16 26 2 2 | 47 82 | (-) 10901 | 0.014683 |
| 2 1 1 1 | 17 26 2 2 | 48 82 | (-) 10902 | -0.025404 |
| 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | 0.026675 |
| 2 1 1 1 | 19 26 2 2 | 50 82 | (-) 10904 | -0.029521 |
| 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | 0.029440 |
| 2 1 1 1 | 23 26 2 2 | 54 82 | (-) 10908 | 0.016832 |
| 2 1 1 1 | 24 26 2 2 | 55 82 | (-) 10909 | -0.009398 |
| 2 1 1 1 | 25 26 2 2 | 56 82 | (-) 10910 | 0.018682 |
| 2 1 1 1 | 28 26 2 2 | 59 82 | (-) 10913 | 0.011034 |
| 2 1 1 1 | 30 26 2 2 | 61 82 | (-) 10915 | 0.010978 |
| 2 1 1 1 | 28 28 1 2 | 28 84 | (-) 11150 | -0.006585 |
| 2 1 1 1 | 2 29 1 2 | 2 85 | (-) 11258 | 0.011299 |
| 2 1 1 1 | 5 29 1 2 | 5 85 | (-) 11261 | 0.006722 |
| 2 1 1 1 | 7 29 1 2 | 7 85 | (-) 11263 | 0.006745 |
| 2 1 1 1 | 24 29 1 2 | 24 85 | (+) 11280 | -0.006262 |
| 2 1 1 1 | 24 29 1 2 | 24 85 | (-) 11280 | 0.007796 |
| 2 1 1 1 | 25 29 1 2 | 25 85 | (+) 11281 | 0.011426 |
| 2 1 1 1 | 25 29 1 2 | 25 85 | (-) 11281 | -0.014144 |
| 2 1 1 1 | 26 29 1 2 | 26 85 | (+) 11282 | -0.011726 |
| 2 1 1 1 | 26 29 1 2 | 26 85 | (-) 11282 | 0.013108 |
| 2 1 1 1 | 27 29 1 2 | 27 85 | (+) 11283 | 0.014376 |
| 2 1 1 1 | 27 29 1 2 | 27 85 | (-) 11283 | -0.016915 |
| 2 1 1 1 | 30 29 1 2 | 30 85 | (+) 11286 | -0.013582 |
| 2 1 1 1 | 30 29 1 2 | 30 85 | (-) 11286 | 0.014824 |
| 2 1 1 1 | 31 29 1 2 | 31 85 | (+) 11287 | -0.009044 |
| 2 1 1 1 | 31 29 1 2 | 31 85 | (-) 11287 | 0.009976 |
| 2 1 1 1 | 2 29 2 2 | 33 85 | (+) 11289 | -0.009208 |
| 2 1 1 1 | 2 29 2 2 | 33 85 | (-) 11289 | 0.009900 |
| 2 1 1 1 | 26 32 2 2 | 57 88 | (+) 11715 | 0.006908 |
| 2 1 1 1 | 13 33 1 2 | 13 89 | (-) 11805 | 0.007158 |
| 2 1 1 1 | 22 42 2 2 | 53 98 | (+) 13051 | -0.009260 |
| 2 1 1 1 | 24 45 2 2 | 55 101 | (+) 13455 | 0.015841 |
| 2 1 1 1 | 26 45 2 2 | 57 101 | (+) 13457 | 0.009449 |
| 2 1 1 1 | 1 48 1 2 | 1 104 | (+) 13803 | -0.009390 |
| 2 1 1 1 | 27 53 1 2 | 27 109 | (+) 14499 | 0.011294 |
| 2 1 1 1 | 29 53 1 2 | 29 109 | (+) 14501 | 0.007258 |
| 2 1 1 1 | 20 55 2 2 | 51 111 | (+) 14791 | 0.008158 |
| 1 1 2 1 | 14 25 1 2 | 76 81 | (-) 10796 | 0.008852 |
| 1 1 2 1 | 20 25 1 2 | 82 81 | (-) 10802 | -0.010797 |
| 1 1 2 1 | 30 25 1 2 | 92 81 | (-) 10812 | 0.008626 |
| 1 1 2 1 | 31 25 1 2 | 93 81 | (-) 10813 | -0.007029 |
| 1 1 2 1 | 1 26 1 2 | 63 82 | (-) 10917 | 0.008956 |
| 1 1 2 1 | 16 26 1 2 | 78 82 | (+) 10932 | -0.011785 |
| 1 1 2 1 | 16 26 1 2 | 78 82 | (-) 10932 | 0.013693 |
| 1 1 2 1 | 17 26 1 2 | 79 82 | (+) 10933 | 0.020491 |
| 1 1 2 1 | 17 26 1 2 | 79 82 | (-) 10933 | -0.023735 |
| 1 1 2 1 | 18 26 1 2 | 80 82 | (+) 10934 | -0.021455 |
| 1 1 2 1 | 18 26 1 2 | 80 82 | (-) 10934 | 0.023561 |
| 1 1 2 1 | 19 26 1 2 | 81 82 | (+) 10935 | 0.023892 |
| 1 1 2 1 | 19 26 1 2 | 81 82 | (-) 10935 | -0.026961 |
| 1 1 2 1 | 22 26 1 2 | 84 82 | (+) 10938 | -0.023949 |
| 1 1 2 1 | 22 26 1 2 | 84 82 | (-) 10938 | 0.025919 |
| 1 1 2 1 | 23 26 1 2 | 85 82 | (+) 10939 | -0.013594 |
| 1 1 2 1 | 23 26 1 2 | 85 82 | (-) 10939 | 0.014863 |
| 1 1 2 1 | 24 26 1 2 | 86 82 | (+) 10940 | 0.007071 |
| 1 1 2 1 | 24 26 1 2 | 86 82 | (-) 10940 | -0.007902 |
| 1 1 2 1 | 25 26 1 2 | 87 82 | (+) 10941 | -0.015209 |
| 1 1 2 1 | 25 26 1 2 | 87 82 | (-) 10941 | 0.016358 |
| 1 1 2 1 | 28 26 1 2 | 90 82 | (+) 10944 | -0.009127 |
| 1 1 2 1 | 28 26 1 2 | 90 82 | (-) 10944 | 0.009742 |
| 1 1 2 1 | 30 26 1 2 | 92 82 | (+) 10946 | -0.009554 |
| 1 1 2 1 | 30 26 1 2 | 92 82 | (-) 10946 | 0.009979 |
| 1 1 2 1 | 32 26 1 2 | 94 82 | (+) 10948 | -0.007288 |
| 1 1 2 1 | 32 26 1 2 | 94 82 | (-) 10948 | 0.007825 |
| 1 1 2 1 | 31 27 1 2 | 93 83 | (-) 11081 | 0.006547 |
| 1 1 2 1 | 15 28 1 2 | 77 84 | (-) 11199 | -0.011539 |
| 1 1 2 1 | 21 28 1 2 | 83 84 | (-) 11205 | 0.011964 |
| 1 1 2 1 | 24 28 1 2 | 86 84 | (-) 11208 | 0.010233 |
| 1 1 2 1 | 30 28 1 2 | 92 84 | (-) 11214 | 0.007589 |
| 1 1 2 1 | 54 32 1 2 | 116 88 | (-) 11774 | 0.006481 |
| 1 1 2 1 | 35 33 1 2 | 97 89 | (+) 11889 | -0.018606 |
| 1 1 2 1 | 37 33 1 2 | 99 89 | (+) 11891 | -0.010066 |
| 1 1 2 1 | 19 34 1 2 | 81 90 | (+) 12007 | 0.007734 |
| 1 1 2 1 | 21 37 1 2 | 83 93 | (+) 12411 | -0.008629 |
| 1 1 2 1 | 7 41 1 2 | 69 97 | (+) 12933 | 0.018962 |
| 1 1 2 1 | 9 41 1 2 | 71 97 | (+) 12935 | 0.010995 |
| 4 1 3 1 | 8 25 1 2 | 126 81 | (-) 10846 | 0.006376 |
| 4 1 3 1 | 13 25 1 2 | 131 81 | (-) 10851 | -0.020834 |
| 4 1 3 1 | 14 25 1 2 | 132 81 | (-) 10852 | -0.006471 |
| 4 1 3 1 | 16 25 1 2 | 134 81 | (-) 10854 | -0.009162 |
| 4 1 3 1 | 9 28 1 2 | 127 84 | (-) 11249 | 0.007937 |
| 4 1 3 1 | 10 28 1 2 | 128 84 | (-) 11250 | -0.014282 |
| 4 1 3 1 | 11 28 1 2 | 129 84 | (-) 11251 | 0.014776 |
| 4 1 3 1 | 12 28 1 2 | 130 84 | (-) 11252 | -0.017689 |
| 4 1 3 1 | 15 28 1 2 | 133 84 | (-) 11255 | 0.016844 |
| 4 1 3 1 | 16 28 1 2 | 134 84 | (-) 11256 | 0.010978 |
| 1 2 2 2 | 55 5 1 1 | 117 117 | (-) 15661 | 0.006742 |
| 1 2 2 2 | 17 7 1 1 | 79 119 | (+) 15891 | -0.009536 |
| 1 3 2 3 | 21 21 1 1 | 83 164 | (-) 21925 | -0.006742 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9351
Printed all single excitations greater than 0.197539
Printed all double excitations greater than 0.006256
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6051 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1413 %
Double Excitation Contribution (+/-): 1.0059 % / 1.8528 %
||T1||/||T2|| : 5.8293
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 | | 0.830206 |
| 2 1 | 2 2 | 33 | | -0.468049 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 41 2 1 | 41 41 | (-) 5401 | -0.007596 |
| 2 1 1 1 | 11 41 2 1 | 42 41 | (+) 5402 | -0.007889 |
| 2 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | 0.010287 |
| 2 1 1 1 | 16 41 2 1 | 47 41 | (-) 5407 | 0.007489 |
| 2 1 1 1 | 17 41 2 1 | 48 41 | (+) 5408 | 0.009986 |
| 2 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | -0.012321 |
| 2 1 1 1 | 27 41 2 1 | 58 41 | (+) 5418 | -0.007348 |
| 2 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | 0.011417 |
| 2 1 1 1 | 28 41 2 1 | 59 41 | (+) 5419 | 0.007610 |
| 2 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.014398 |
| 2 1 1 1 | 14 42 1 1 | 14 42 | (+) 5508 | 0.016894 |
| 2 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | -0.025560 |
| 2 1 1 1 | 15 42 1 1 | 15 42 | (+) 5509 | -0.023653 |
| 2 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.027582 |
| 2 1 1 1 | 16 42 1 1 | 16 42 | (+) 5510 | 0.024943 |
| 2 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | -0.028621 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | (+) 5513 | -0.028480 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.030811 |
| 2 1 1 1 | 20 42 1 1 | 20 42 | (+) 5514 | -0.014004 |
| 2 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | 0.015125 |
| 2 1 1 1 | 21 42 1 1 | 21 42 | (+) 5515 | 0.008301 |
| 2 1 1 1 | 21 42 1 1 | 21 42 | (-) 5515 | -0.008140 |
| 2 1 1 1 | 22 42 1 1 | 22 42 | (+) 5516 | -0.017570 |
| 2 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | 0.018458 |
| 2 1 1 1 | 25 42 1 1 | 25 42 | (+) 5519 | -0.010616 |
| 2 1 1 1 | 25 42 1 1 | 25 42 | (-) 5519 | 0.011136 |
| 2 1 1 1 | 27 42 1 1 | 27 42 | (+) 5521 | -0.011088 |
| 2 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | 0.012406 |
| 2 1 1 1 | 29 42 1 1 | 29 42 | (+) 5523 | -0.008227 |
| 2 1 1 1 | 29 42 1 1 | 29 42 | (-) 5523 | 0.007748 |
| 2 1 1 1 | 30 42 1 1 | 30 42 | (+) 5524 | 0.007446 |
| 2 1 1 1 | 30 42 1 1 | 30 42 | (-) 5524 | -0.008294 |
| 2 1 1 1 | 13 42 2 1 | 44 42 | (+) 5538 | -0.013997 |
| 2 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.015319 |
| 2 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | 0.023526 |
| 2 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | -0.025746 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | -0.025252 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.027440 |
| 2 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | 0.026017 |
| 2 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | -0.028477 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.027984 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.030587 |
| 2 1 1 1 | 20 42 2 1 | 51 42 | (+) 5545 | -0.013853 |
| 2 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | 0.015140 |
| 2 1 1 1 | 21 42 2 1 | 52 42 | (+) 5546 | 0.008321 |
| 2 1 1 1 | 21 42 2 1 | 52 42 | (-) 5546 | -0.008195 |
| 2 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | -0.017194 |
| 2 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | 0.018417 |
| 2 1 1 1 | 25 42 2 1 | 56 42 | (+) 5550 | -0.010372 |
| 2 1 1 1 | 25 42 2 1 | 56 42 | (-) 5550 | 0.011119 |
| 2 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | -0.010818 |
| 2 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | 0.012387 |
| 2 1 1 1 | 29 42 2 1 | 60 42 | (+) 5554 | -0.008103 |
| 2 1 1 1 | 29 42 2 1 | 60 42 | (-) 5554 | 0.007759 |
| 2 1 1 1 | 30 42 2 1 | 61 42 | (+) 5555 | 0.007281 |
| 2 1 1 1 | 30 42 2 1 | 61 42 | (-) 5555 | -0.008293 |
| 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.013284 |
| 2 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.013991 |
| 2 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | -0.011333 |
| 2 1 1 1 | 18 43 1 1 | 18 43 | (-) 5646 | -0.008568 |
| 2 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.012929 |
| 2 1 1 1 | 24 43 2 1 | 55 43 | (+) 5683 | 0.009087 |
| 2 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | -0.012953 |
| 2 1 1 1 | 25 43 2 1 | 56 43 | (+) 5684 | -0.011856 |
| 2 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | 0.016000 |
| 2 1 1 1 | 28 43 2 1 | 59 43 | (+) 5687 | 0.014482 |
| 2 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.015289 |
| 2 1 1 1 | 29 43 2 1 | 60 43 | (+) 5688 | 0.008475 |
| 2 1 1 1 | 29 43 2 1 | 60 43 | (-) 5688 | -0.009007 |
| 2 1 1 1 | 31 43 2 1 | 62 43 | (+) 5690 | 0.009731 |
| 2 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | -0.009784 |
| 1 1 2 1 | 3 41 1 1 | 65 41 | (-) 5425 | -0.007769 |
| 1 1 2 1 | 30 41 1 1 | 92 41 | (-) 5452 | 0.009167 |
| 1 1 2 1 | 34 41 1 1 | 96 41 | (-) 5456 | 0.009718 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | -0.027993 |
| 1 1 2 1 | 37 41 1 1 | 99 41 | (-) 5459 | 0.006833 |
| 1 1 2 1 | 38 41 1 1 | 100 41 | (-) 5460 | -0.012875 |
| 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | 0.027650 |
| 1 1 2 1 | 44 41 1 1 | 106 41 | (-) 5466 | 0.021750 |
| 1 1 2 1 | 46 41 1 1 | 108 41 | (-) 5468 | -0.013772 |
| 1 1 2 1 | 50 41 1 1 | 112 41 | (-) 5472 | 0.015334 |
| 1 1 2 1 | 51 41 1 1 | 113 41 | (-) 5473 | 0.007621 |
| 1 1 2 1 | 52 41 1 1 | 114 41 | (-) 5474 | 0.007521 |
| 1 1 2 1 | 53 41 1 1 | 115 41 | (-) 5475 | 0.008002 |
| 1 1 2 1 | 56 41 1 1 | 118 41 | (-) 5478 | -0.007756 |
| 1 1 2 1 | 22 43 1 1 | 84 43 | (-) 5712 | -0.007527 |
| 1 1 2 1 | 23 43 1 1 | 85 43 | (+) 5713 | -0.012029 |
| 1 1 2 1 | 23 43 1 1 | 85 43 | (-) 5713 | 0.013396 |
| 1 1 2 1 | 24 43 1 1 | 86 43 | (+) 5714 | 0.011906 |
| 1 1 2 1 | 24 43 1 1 | 86 43 | (-) 5714 | -0.013079 |
| 1 1 2 1 | 25 43 1 1 | 87 43 | (+) 5715 | -0.014268 |
| 1 1 2 1 | 25 43 1 1 | 87 43 | (-) 5715 | 0.015669 |
| 1 1 2 1 | 28 43 1 1 | 90 43 | (+) 5718 | 0.013785 |
| 1 1 2 1 | 28 43 1 1 | 90 43 | (-) 5718 | -0.015131 |
| 1 1 2 1 | 29 43 1 1 | 91 43 | (+) 5719 | 0.008292 |
| 1 1 2 1 | 29 43 1 1 | 91 43 | (-) 5719 | -0.008923 |
| 1 1 2 1 | 31 43 1 1 | 93 43 | (+) 5721 | 0.009065 |
| 1 1 2 1 | 31 43 1 1 | 93 43 | (-) 5721 | -0.009696 |
| 4 1 3 1 | 2 41 1 1 | 120 41 | (-) 5480 | -0.012185 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.197121
Printed all double excitations greater than 0.006763
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.6381 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4333 %
Double Excitation Contribution (+/-): 0.8119 % / 1.7549 %
||T1||/||T2|| : 6.1612
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 | | 0.838978 |
| 1 2 | 4 1 | 66 | | -0.368807 |
| 1 2 | 7 1 | 69 | | -0.221509 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 31 27 1 2 | 93 83 | (-) 11081 | 0.033339 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9434
Printed all single excitations greater than 0.197417
Printed all double excitations greater than 0.032042
*******************************************************************************
--------------------------
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 0.2770331138 7.5384544977
2 0.3172798137 8.6336229127
3 0.3559017657 9.6845796873
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.913711203996300
@@ 3 2 -106.873464504065609
@@ 3 3 -106.834842552072217
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5385 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0337 %
Double Excitation Contribution : 6.9663 %
||T1||/||T2|| : 3.6544
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 | | 0.776072 |
| 1 3 | 3 1 | 81 | | 0.477736 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 47 1 2 | 20 103 | 13688 | 0.053394 |
| 3 1 1 1 | 18 47 2 2 | 49 103 | 13717 | 0.056705 |
| 3 1 1 1 | 19 47 2 2 | 50 103 | 13718 | -0.054236 |
| 3 1 1 1 | 20 47 2 2 | 51 103 | 13719 | 0.063171 |
| 3 1 1 1 | 23 47 2 2 | 54 103 | 13722 | -0.058767 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9203
Printed all single excitations greater than 0.192908
Printed all double excitations greater than 0.052788
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6336 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6950 %
Double Excitation Contribution : 7.3050 %
||T1||/||T2|| : 3.5622
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 | | 0.819983 |
| 3 1 | 2 2 | 33 | | -0.449231 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 15 42 1 1 | 15 42 | 5509 | -0.054321 |
| 3 1 1 1 | 16 42 1 1 | 16 42 | 5510 | 0.056334 |
| 3 1 1 1 | 19 42 1 1 | 19 42 | 5513 | -0.060524 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | 5540 | -0.055428 |
| 3 1 1 1 | 16 42 2 1 | 47 42 | 5541 | 0.057245 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | 5544 | -0.061102 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | 5457 | 0.055429 |
| 1 1 3 1 | 25 41 1 1 | 103 41 | 5463 | -0.054650 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9487
Printed all single excitations greater than 0.192556
Printed all double excitations greater than 0.054056
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.6846 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0460 %
Double Excitation Contribution : 6.9540 %
||T1||/||T2|| : 3.6579
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 | | 0.838347 |
| 1 3 | 4 1 | 82 | | -0.347016 |
| 1 3 | 7 1 | 85 | | -0.199650 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 48 2 2 | 59 104 | 13861 | -0.054829 |
| 4 1 2 1 | 1 48 1 2 | 63 104 | 13865 | -0.059386 |
| 1 1 3 1 | 11 48 1 2 | 89 104 | 13891 | 0.055337 |
| 1 1 3 1 | 12 48 1 2 | 90 104 | 13892 | -0.064466 |
| 1 1 3 1 | 13 48 1 2 | 91 104 | 13893 | 0.059803 |
| 1 1 3 1 | 16 48 1 2 | 94 104 | 13896 | -0.067979 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9408
Printed all single excitations greater than 0.192921
Printed all double excitations greater than 0.052741
*******************************************************************************
--------------------------
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 0.2759087495 7.5078589896
2 0.3162299008 8.6050533287
3 0.3541925844 9.6380704973
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.914835568266625
@@ 3 2 -106.874514416992710
@@ 3 3 -106.836551733410445
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5079 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5540 %
Double Excitation Contribution (+/-): 0.7631 % / 1.6829 %
||T1||/||T2|| : 6.3153
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 | | 0.785828 |
| 1 3 | 3 1 | 81 | | 0.487948 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 15 46 2 2 | 46 102 | (-) 13580 | 0.008852 |
| 3 1 1 1 | 21 46 2 2 | 52 102 | (-) 13586 | -0.010797 |
| 3 1 1 1 | 31 46 2 2 | 62 102 | (-) 13596 | 0.008626 |
| 3 1 1 1 | 17 47 1 2 | 17 103 | (-) 13685 | 0.013693 |
| 3 1 1 1 | 18 47 1 2 | 18 103 | (-) 13686 | -0.023735 |
| 3 1 1 1 | 19 47 1 2 | 19 103 | (-) 13687 | 0.023561 |
| 3 1 1 1 | 20 47 1 2 | 20 103 | (-) 13688 | -0.026961 |
| 3 1 1 1 | 23 47 1 2 | 23 103 | (-) 13691 | 0.025919 |
| 3 1 1 1 | 24 47 1 2 | 24 103 | (-) 13692 | 0.014863 |
| 3 1 1 1 | 25 47 1 2 | 25 103 | (-) 13693 | -0.007902 |
| 3 1 1 1 | 26 47 1 2 | 26 103 | (-) 13694 | 0.016358 |
| 3 1 1 1 | 29 47 1 2 | 29 103 | (-) 13697 | 0.009742 |
| 3 1 1 1 | 31 47 1 2 | 31 103 | (-) 13699 | 0.009979 |
| 3 1 1 1 | 2 47 2 2 | 33 103 | (-) 13701 | 0.007825 |
| 3 1 1 1 | 17 47 2 2 | 48 103 | (-) 13716 | 0.014683 |
| 3 1 1 1 | 18 47 2 2 | 49 103 | (-) 13717 | -0.025404 |
| 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | 0.026675 |
| 3 1 1 1 | 20 47 2 2 | 51 103 | (-) 13719 | -0.029521 |
| 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | 0.029440 |
| 3 1 1 1 | 24 47 2 2 | 55 103 | (-) 13723 | 0.016832 |
| 3 1 1 1 | 25 47 2 2 | 56 103 | (-) 13724 | -0.009398 |
| 3 1 1 1 | 26 47 2 2 | 57 103 | (-) 13725 | 0.018682 |
| 3 1 1 1 | 29 47 2 2 | 60 103 | (-) 13728 | 0.011034 |
| 3 1 1 1 | 31 47 2 2 | 62 103 | (-) 13730 | 0.010978 |
| 3 1 1 1 | 16 49 2 2 | 47 105 | (-) 13983 | -0.011539 |
| 3 1 1 1 | 22 49 2 2 | 53 105 | (-) 13989 | 0.011964 |
| 3 1 1 1 | 25 49 2 2 | 56 105 | (-) 13992 | 0.010233 |
| 3 1 1 1 | 31 49 2 2 | 62 105 | (-) 13998 | 0.007589 |
| 3 1 1 1 | 1 50 1 2 | 1 106 | (-) 14071 | 0.010978 |
| 3 1 1 1 | 3 50 1 2 | 3 106 | (-) 14073 | 0.011299 |
| 3 1 1 1 | 6 50 1 2 | 6 106 | (-) 14076 | 0.006722 |
| 3 1 1 1 | 8 50 1 2 | 8 106 | (-) 14078 | 0.006745 |
| 3 1 1 1 | 27 53 1 2 | 27 109 | (+) 14499 | 0.006908 |
| 3 1 1 1 | 20 55 2 2 | 51 111 | (+) 14791 | 0.007734 |
| 4 1 2 1 | 1 46 1 2 | 63 102 | (-) 13597 | -0.007029 |
| 4 1 2 1 | 2 47 1 2 | 64 103 | (-) 13732 | 0.008956 |
| 4 1 2 1 | 5 54 1 2 | 67 110 | (+) 14673 | -0.018606 |
| 4 1 2 1 | 7 54 1 2 | 69 110 | (+) 14675 | -0.010066 |
| 1 1 3 1 | 43 35 1 2 | 121 91 | (-) 12181 | -0.006742 |
| 1 1 3 1 | 18 46 1 2 | 96 102 | (-) 13630 | 0.006376 |
| 1 1 3 1 | 23 46 1 2 | 101 102 | (-) 13635 | -0.020834 |
| 1 1 3 1 | 24 46 1 2 | 102 102 | (-) 13636 | -0.006471 |
| 1 1 3 1 | 26 46 1 2 | 104 102 | (-) 13638 | -0.009162 |
| 1 1 3 1 | 29 46 1 2 | 107 102 | (-) 13641 | 0.020428 |
| 1 1 3 1 | 32 46 1 2 | 110 102 | (-) 13644 | 0.016997 |
| 1 1 3 1 | 34 46 1 2 | 112 102 | (-) 13646 | -0.010277 |
| 1 1 3 1 | 38 46 1 2 | 116 102 | (-) 13650 | 0.011830 |
| 1 1 3 1 | 46 46 1 2 | 124 102 | (-) 13658 | -0.010106 |
| 1 1 3 1 | 16 48 1 2 | 94 104 | (-) 13896 | 0.006547 |
| 1 1 3 1 | 54 48 1 2 | 132 104 | (-) 13934 | -0.006585 |
| 1 1 3 1 | 19 49 1 2 | 97 105 | (-) 14033 | 0.007796 |
| 1 1 3 1 | 20 49 1 2 | 98 105 | (-) 14034 | -0.014144 |
| 1 1 3 1 | 21 49 1 2 | 99 105 | (-) 14035 | 0.013108 |
| 1 1 3 1 | 22 49 1 2 | 100 105 | (-) 14036 | -0.016915 |
| 1 1 3 1 | 25 49 1 2 | 103 105 | (-) 14039 | 0.014824 |
| 1 1 3 1 | 26 49 1 2 | 104 105 | (-) 14040 | 0.009976 |
| 1 1 3 1 | 28 49 1 2 | 106 105 | (-) 14042 | 0.009900 |
| 1 1 3 1 | 50 49 1 2 | 128 105 | (-) 14064 | 0.007937 |
| 1 1 3 1 | 51 49 1 2 | 129 105 | (-) 14065 | -0.014282 |
| 1 1 3 1 | 52 49 1 2 | 130 105 | (-) 14066 | 0.014776 |
| 1 1 3 1 | 53 49 1 2 | 131 105 | (-) 14067 | -0.017689 |
| 1 1 3 1 | 56 49 1 2 | 134 105 | (-) 14070 | 0.016844 |
| 1 1 3 1 | 8 53 1 2 | 86 109 | (-) 14558 | 0.007158 |
| 1 1 3 1 | 39 53 1 2 | 117 109 | (-) 14589 | 0.006481 |
| 3 2 1 2 | 22 2 2 1 | 53 114 | (+) 15195 | -0.008629 |
| 3 2 1 2 | 8 6 2 1 | 39 118 | (+) 15717 | 0.018962 |
| 3 2 1 2 | 10 6 2 1 | 41 118 | (+) 15719 | 0.010995 |
| 3 2 1 2 | 23 7 1 1 | 23 119 | (+) 15835 | -0.009260 |
| 3 2 1 2 | 25 10 1 1 | 25 122 | (+) 16239 | 0.015841 |
| 3 2 1 2 | 27 10 1 1 | 27 122 | (+) 16241 | 0.009449 |
| 3 2 1 2 | 21 20 1 1 | 21 132 | (+) 17575 | 0.008158 |
| 3 2 1 2 | 18 28 2 1 | 49 140 | (+) 18675 | -0.009536 |
| 1 2 3 2 | 27 12 1 1 | 105 124 | (+) 16587 | -0.009390 |
| 1 2 3 2 | 53 17 1 1 | 131 129 | (+) 17283 | 0.011294 |
| 1 2 3 2 | 55 17 1 1 | 133 129 | (+) 17285 | 0.007258 |
| 1 2 3 2 | 9 26 1 1 | 87 138 | (-) 18445 | -0.006742 |
| 4 1 1 2 | 15 32 2 1 | 31 94 | (+) 32089 | 0.021455 |
| 4 1 1 2 | 3 38 1 1 | 3 100 | (+) 32625 | 0.023949 |
| 4 1 1 2 | 5 38 1 1 | 5 100 | (+) 32627 | 0.013582 |
| 4 1 1 2 | 13 42 2 1 | 29 104 | (+) 33027 | 0.015209 |
| 4 1 1 2 | 15 42 2 1 | 31 104 | (+) 33029 | 0.009208 |
| 4 1 1 2 | 11 52 2 1 | 27 114 | (+) 33965 | 0.007288 |
| 3 1 2 2 | 13 29 1 1 | 45 91 | (+) 31821 | 0.011785 |
| 3 1 2 2 | 15 29 1 1 | 47 91 | (+) 31823 | 0.006262 |
| 3 1 2 2 | 1 32 1 1 | 33 94 | (+) 32091 | 0.011726 |
| 3 1 2 2 | 11 39 1 1 | 43 101 | (+) 32759 | 0.013594 |
| 3 1 2 2 | 13 39 1 1 | 45 101 | (+) 32761 | 0.009044 |
| 3 1 2 2 | 23 46 1 1 | 55 108 | (+) 33429 | 0.009127 |
| 3 1 2 2 | 9 49 1 1 | 41 111 | (+) 33697 | 0.009554 |
| 2 1 3 2 | 22 30 1 1 | 85 92 | (+) 31955 | -0.020491 |
| 2 1 3 2 | 24 30 1 1 | 87 92 | (+) 31957 | -0.011426 |
| 2 1 3 2 | 8 33 1 1 | 71 95 | (+) 32223 | -0.023892 |
| 2 1 3 2 | 10 33 1 1 | 73 95 | (+) 32225 | -0.014376 |
| 2 1 3 2 | 20 40 1 1 | 83 102 | (+) 32893 | -0.007071 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9351
Printed all single excitations greater than 0.197539
Printed all double excitations greater than 0.006256
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6051 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1413 %
Double Excitation Contribution (+/-): 1.0059 % / 1.8528 %
||T1||/||T2|| : 5.8293
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 | | 0.830206 |
| 3 1 | 2 2 | 33 | | -0.468049 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 41 2 1 | 41 41 | (-) 5401 | -0.007596 |
| 3 1 1 1 | 11 41 2 1 | 42 41 | (+) 5402 | -0.007889 |
| 3 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | 0.010287 |
| 3 1 1 1 | 16 41 2 1 | 47 41 | (-) 5407 | 0.007489 |
| 3 1 1 1 | 17 41 2 1 | 48 41 | (+) 5408 | 0.009986 |
| 3 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | -0.012321 |
| 3 1 1 1 | 27 41 2 1 | 58 41 | (+) 5418 | -0.007348 |
| 3 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | 0.011417 |
| 3 1 1 1 | 28 41 2 1 | 59 41 | (+) 5419 | 0.007610 |
| 3 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.015319 |
| 3 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | -0.025746 |
| 3 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.027440 |
| 3 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | -0.028477 |
| 3 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.030587 |
| 3 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | 0.015140 |
| 3 1 1 1 | 21 42 1 1 | 21 42 | (-) 5515 | -0.008195 |
| 3 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | 0.018417 |
| 3 1 1 1 | 25 42 1 1 | 25 42 | (-) 5519 | 0.011119 |
| 3 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | 0.012387 |
| 3 1 1 1 | 29 42 1 1 | 29 42 | (-) 5523 | 0.007759 |
| 3 1 1 1 | 30 42 1 1 | 30 42 | (-) 5524 | -0.008293 |
| 3 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.014398 |
| 3 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | 0.016894 |
| 3 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | -0.025560 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | -0.023653 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.027582 |
| 3 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | 0.024943 |
| 3 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | -0.028621 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.028480 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.030811 |
| 3 1 1 1 | 20 42 2 1 | 51 42 | (+) 5545 | -0.014004 |
| 3 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | 0.015125 |
| 3 1 1 1 | 21 42 2 1 | 52 42 | (+) 5546 | 0.008301 |
| 3 1 1 1 | 21 42 2 1 | 52 42 | (-) 5546 | -0.008140 |
| 3 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | -0.017570 |
| 3 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | 0.018458 |
| 3 1 1 1 | 25 42 2 1 | 56 42 | (+) 5550 | -0.010616 |
| 3 1 1 1 | 25 42 2 1 | 56 42 | (-) 5550 | 0.011136 |
| 3 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | -0.011088 |
| 3 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | 0.012406 |
| 3 1 1 1 | 29 42 2 1 | 60 42 | (+) 5554 | -0.008227 |
| 3 1 1 1 | 29 42 2 1 | 60 42 | (-) 5554 | 0.007748 |
| 3 1 1 1 | 30 42 2 1 | 61 42 | (+) 5555 | 0.007446 |
| 3 1 1 1 | 30 42 2 1 | 61 42 | (-) 5555 | -0.008294 |
| 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.013284 |
| 3 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.013991 |
| 3 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | -0.011333 |
| 3 1 1 1 | 18 43 1 1 | 18 43 | (-) 5646 | -0.008568 |
| 3 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | -0.007527 |
| 3 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.013396 |
| 3 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | -0.013079 |
| 3 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | 0.015669 |
| 3 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.015131 |
| 3 1 1 1 | 29 43 2 1 | 60 43 | (-) 5688 | -0.008923 |
| 3 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | -0.009696 |
| 4 1 2 1 | 3 41 1 1 | 65 41 | (-) 5425 | -0.007769 |
| 1 1 3 1 | 14 41 1 1 | 92 41 | (-) 5452 | 0.009167 |
| 1 1 3 1 | 18 41 1 1 | 96 41 | (-) 5456 | 0.009718 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | -0.027993 |
| 1 1 3 1 | 21 41 1 1 | 99 41 | (-) 5459 | 0.006833 |
| 1 1 3 1 | 22 41 1 1 | 100 41 | (-) 5460 | -0.012875 |
| 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | 0.027650 |
| 1 1 3 1 | 28 41 1 1 | 106 41 | (-) 5466 | 0.021750 |
| 1 1 3 1 | 30 41 1 1 | 108 41 | (-) 5468 | -0.013772 |
| 1 1 3 1 | 34 41 1 1 | 112 41 | (-) 5472 | 0.015334 |
| 1 1 3 1 | 35 41 1 1 | 113 41 | (-) 5473 | 0.007621 |
| 1 1 3 1 | 36 41 1 1 | 114 41 | (-) 5474 | 0.007521 |
| 1 1 3 1 | 37 41 1 1 | 115 41 | (-) 5475 | 0.008002 |
| 1 1 3 1 | 40 41 1 1 | 118 41 | (-) 5478 | -0.007756 |
| 1 1 3 1 | 42 41 1 1 | 120 41 | (-) 5480 | -0.012185 |
| 1 1 3 1 | 7 43 1 1 | 85 43 | (-) 5713 | 0.012929 |
| 1 1 3 1 | 8 43 1 1 | 86 43 | (+) 5714 | 0.009087 |
| 1 1 3 1 | 8 43 1 1 | 86 43 | (-) 5714 | -0.012953 |
| 1 1 3 1 | 9 43 1 1 | 87 43 | (+) 5715 | -0.011856 |
| 1 1 3 1 | 9 43 1 1 | 87 43 | (-) 5715 | 0.016000 |
| 1 1 3 1 | 12 43 1 1 | 90 43 | (+) 5718 | 0.014482 |
| 1 1 3 1 | 12 43 1 1 | 90 43 | (-) 5718 | -0.015289 |
| 1 1 3 1 | 13 43 1 1 | 91 43 | (+) 5719 | 0.008475 |
| 1 1 3 1 | 13 43 1 1 | 91 43 | (-) 5719 | -0.009007 |
| 1 1 3 1 | 15 43 1 1 | 93 43 | (+) 5721 | 0.009731 |
| 1 1 3 1 | 15 43 1 1 | 93 43 | (-) 5721 | -0.009784 |
| 4 2 1 1 | 2 16 1 2 | 2 47 | (+) 27642 | 0.027984 |
| 4 2 1 1 | 3 16 1 2 | 3 47 | (+) 27643 | 0.013853 |
| 4 2 1 1 | 4 16 1 2 | 4 47 | (+) 27644 | -0.008321 |
| 4 2 1 1 | 5 16 1 2 | 5 47 | (+) 27645 | 0.017194 |
| 4 2 1 1 | 8 16 1 2 | 8 47 | (+) 27648 | 0.010372 |
| 4 2 1 1 | 10 16 1 2 | 10 47 | (+) 27650 | 0.010818 |
| 4 2 1 1 | 12 16 1 2 | 12 47 | (+) 27652 | 0.008103 |
| 4 2 1 1 | 13 16 1 2 | 13 47 | (+) 27653 | -0.007281 |
| 3 2 2 1 | 5 17 1 2 | 37 48 | (+) 27771 | 0.012029 |
| 3 2 2 1 | 6 17 1 2 | 38 48 | (+) 27772 | -0.011906 |
| 3 2 2 1 | 7 17 1 2 | 39 48 | (+) 27773 | 0.014268 |
| 3 2 2 1 | 10 17 1 2 | 42 48 | (+) 27776 | -0.013785 |
| 3 2 2 1 | 11 17 1 2 | 43 48 | (+) 27777 | -0.008292 |
| 3 2 2 1 | 13 17 1 2 | 45 48 | (+) 27779 | -0.009065 |
| 2 2 3 1 | 27 15 1 2 | 90 46 | (+) 27636 | 0.013997 |
| 2 2 3 1 | 28 15 1 2 | 91 46 | (+) 27637 | -0.023526 |
| 2 2 3 1 | 29 15 1 2 | 92 46 | (+) 27638 | 0.025252 |
| 2 2 3 1 | 30 15 1 2 | 93 46 | (+) 27639 | -0.026017 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.197121
Printed all double excitations greater than 0.006763
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.6381 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4333 %
Double Excitation Contribution (+/-): 0.8119 % / 1.7549 %
||T1||/||T2|| : 6.1612
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 | | 0.838978 |
| 1 3 | 4 1 | 82 | | -0.368807 |
| 1 3 | 7 1 | 85 | | -0.221509 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 16 48 1 2 | 94 104 | (-) 13896 | 0.033339 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9434
Printed all single excitations greater than 0.197417
Printed all double excitations greater than 0.032042
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 34406
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 64
Start vector guessed from diagonal
... selected element no. 34
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3457576568 9.4085444415
2 0.3469653148 9.4414064873
3 0.4131787607 11.2431660056
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.844986661013095
@@ 4 2 -106.843779003013339
@@ 4 3 -106.777565557037363
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4085 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0386 %
Double Excitation Contribution : 6.9614 %
||T1||/||T2|| : 3.6558
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 | | 0.576087 |
| 2 3 | 2 1 | 65 | | -0.324339 |
| 3 2 | 1 1 | 33 | | 0.576091 |
| 3 2 | 2 1 | 34 | | -0.324343 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | -0.013037 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.017107 |
| 4 1 1 1 | 6 5 1 2 | 6 61 | 23602 | -0.016463 |
| 4 1 1 1 | 14 5 1 2 | 14 61 | 23610 | 0.015284 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.014450 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.022211 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.020716 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.024290 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | 0.015747 |
| 3 1 2 1 | 14 4 1 2 | 46 60 | 23548 | -0.012760 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.025371 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.040440 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.042503 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.043540 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.045361 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | -0.022825 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.015308 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.027444 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | -0.016085 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.015867 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.013498 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.022476 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | 0.013401 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.014453 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.013326 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.020488 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.018323 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.022197 |
| 2 1 3 1 | 17 4 1 2 | 80 60 | 23582 | -0.010747 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | -0.011031 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.032764 |
| 2 1 3 1 | 25 4 1 2 | 88 60 | 23590 | 0.015424 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | -0.030798 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | -0.024972 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.022787 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.036024 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.037699 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.038281 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.040207 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | -0.019604 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.012910 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.024057 |
| 2 1 3 1 | 21 5 1 2 | 84 61 | 23680 | -0.014218 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | -0.014490 |
| 2 1 3 1 | 25 5 1 2 | 88 61 | 23684 | -0.011839 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | -0.015127 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | 0.015406 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | 0.012865 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.019869 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | 0.011870 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.012737 |
| 4 2 1 2 | 6 6 2 1 | 22 118 | 28976 | -0.010744 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | -0.011032 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.032766 |
| 4 2 1 2 | 14 6 2 1 | 30 118 | 28984 | 0.015425 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.025365 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.040437 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.042505 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.043544 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.045361 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | -0.022824 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.015306 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.027441 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | -0.016084 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | -0.015866 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.013499 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | -0.015126 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | 0.015406 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.012865 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.022210 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | 0.020715 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.024289 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.022477 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | 0.013402 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | 0.014453 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | -0.030797 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.024969 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.017105 |
| 3 2 2 2 | 10 6 1 1 | 42 118 | 28996 | -0.016462 |
| 3 2 2 2 | 18 6 1 1 | 50 118 | 29004 | 0.015285 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.013327 |
| 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | -0.013036 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | 0.015747 |
| 2 2 3 2 | 19 5 1 1 | 82 117 | 28942 | -0.012761 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.022782 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.036022 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.037700 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.038285 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.040207 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | -0.019602 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.012909 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.024055 |
| 2 2 3 2 | 26 6 1 1 | 89 118 | 29043 | -0.014218 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | -0.014490 |
| 2 2 3 2 | 30 6 1 1 | 93 118 | 29047 | -0.011840 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.020488 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | 0.018322 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.022196 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.019869 |
| 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | 0.011871 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | 0.012737 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | 0.014452 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.192913
Printed all double excitations greater than 0.010554
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4414 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2315 %
Double Excitation Contribution : 6.7685 %
||T1||/||T2|| : 3.7114
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 | | -0.579116 |
| 2 3 | 2 1 | 65 | | 0.321215 |
| 3 2 | 1 1 | 33 | | 0.579235 |
| 3 2 | 2 1 | 34 | | -0.321286 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | -0.013111 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.017212 |
| 4 1 1 1 | 6 5 1 2 | 6 61 | 23602 | -0.016556 |
| 4 1 1 1 | 14 5 1 2 | 14 61 | 23610 | 0.015376 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.019461 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.019607 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.023394 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | 0.015839 |
| 3 1 2 1 | 14 4 1 2 | 46 60 | 23548 | -0.012836 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.022541 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.039192 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.042261 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.043428 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.045558 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | -0.022893 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.015400 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.027578 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | -0.016167 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.015950 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.013575 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.022095 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | 0.013171 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.014267 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.012646 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.019461 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.017949 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.021598 |
| 2 1 3 1 | 17 4 1 2 | 80 60 | 23582 | -0.010821 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | -0.011107 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.032993 |
| 2 1 3 1 | 25 4 1 2 | 88 60 | 23590 | 0.015530 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | -0.030992 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | -0.025120 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.022541 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.035858 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.037768 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.038441 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.040548 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | -0.019827 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.013030 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.024283 |
| 2 1 3 1 | 21 5 1 2 | 84 61 | 23680 | -0.014369 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | -0.014653 |
| 2 1 3 1 | 25 5 1 2 | 88 61 | 23684 | -0.011941 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | -0.014974 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | 0.015253 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | 0.012738 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.019838 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | 0.011913 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.012727 |
| 4 2 1 2 | 6 6 2 1 | 22 118 | 28976 | 0.010821 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | 0.011104 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.032984 |
| 4 2 1 2 | 14 6 2 1 | 30 118 | 28984 | -0.015525 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | 0.022543 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | -0.039187 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.042250 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | -0.043415 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | 0.045547 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | 0.022888 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | -0.015399 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.027575 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | 0.016165 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.015948 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | 0.013571 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | 0.014972 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | -0.015249 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | -0.012735 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | 0.019457 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.019604 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.023390 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.022089 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | -0.013167 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.014263 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | 0.030984 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | 0.025117 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | -0.017210 |
| 3 2 2 2 | 10 6 1 1 | 42 118 | 28996 | 0.016554 |
| 3 2 2 2 | 18 6 1 1 | 50 118 | 29004 | -0.015371 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.012643 |
| 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | 0.013109 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | -0.015837 |
| 2 2 3 2 | 19 5 1 1 | 82 117 | 28942 | 0.012833 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | 0.022543 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | -0.035853 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.037758 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | -0.038429 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | 0.040538 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | 0.019823 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | -0.013029 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.024280 |
| 2 2 3 2 | 26 6 1 1 | 89 118 | 29043 | 0.014367 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | 0.014650 |
| 2 2 3 2 | 30 6 1 1 | 93 118 | 29047 | 0.011938 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | 0.019457 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.017946 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.021595 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.019832 |
| 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | -0.011909 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.012724 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.193113
Printed all double excitations greater than 0.010407
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.2432 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8112 %
Double Excitation Contribution : 7.1888 %
||T1||/||T2|| : 3.5931
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 | | 0.338296 |
| 2 3 | 2 1 | 65 | | 0.556459 |
| 3 2 | 1 1 | 33 | | 0.338522 |
| 3 2 | 2 1 | 34 | | 0.556826 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.011779 |
| 4 1 1 1 | 16 6 1 2 | 16 62 | 23706 | -0.012390 |
| 4 1 1 1 | 6 6 2 2 | 22 62 | 23712 | 0.015059 |
| 4 1 1 1 | 16 6 2 2 | 32 62 | 23722 | -0.012098 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | -0.020620 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | 0.040375 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.038914 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.043097 |
| 4 1 1 1 | 2 11 1 2 | 2 67 | 24162 | 0.013880 |
| 4 1 1 1 | 15 11 2 2 | 31 67 | 24191 | 0.012336 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.016630 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.023476 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.028234 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.025862 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.029440 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | -0.013190 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.017118 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.042266 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | -0.022988 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | 0.013911 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | -0.026259 |
| 3 1 2 1 | 7 7 1 2 | 39 63 | 23823 | -0.015314 |
| 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | -0.015111 |
| 3 1 2 1 | 11 7 1 2 | 43 63 | 23827 | -0.012707 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | -0.018185 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | 0.036421 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.034194 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.038568 |
| 3 1 2 1 | 1 11 1 2 | 33 67 | 24193 | 0.013410 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.022414 |
| 2 1 3 1 | 25 4 1 2 | 88 60 | 23590 | 0.010843 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | -0.019897 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | -0.015828 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.014772 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.020160 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.025057 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.022037 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.026106 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | -0.011117 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.014991 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | 0.030167 |
| 2 1 3 1 | 11 6 1 2 | 74 62 | 23764 | 0.013892 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | -0.028950 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.023772 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | 0.015399 |
| 2 1 3 1 | 23 6 1 2 | 86 62 | 23776 | -0.016192 |
| 2 1 3 1 | 31 6 1 2 | 94 62 | 23784 | 0.014372 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.037245 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | -0.020187 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | 0.011555 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | -0.023127 |
| 2 1 3 1 | 7 7 1 2 | 70 63 | 23854 | -0.013508 |
| 2 1 3 1 | 9 7 1 2 | 72 63 | 23856 | -0.013736 |
| 2 1 3 1 | 11 7 1 2 | 74 63 | 23858 | -0.011121 |
| 2 1 3 1 | 31 10 1 2 | 94 66 | 24160 | 0.012950 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.022399 |
| 4 2 1 2 | 14 6 2 1 | 30 118 | 28984 | 0.010836 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.016621 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.023459 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.028214 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.025843 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.029421 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | -0.013182 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.017106 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | 0.030148 |
| 4 2 1 2 | 16 8 1 1 | 16 120 | 29158 | 0.013882 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | -0.028929 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | -0.023756 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | 0.015388 |
| 4 2 1 2 | 12 8 2 1 | 28 120 | 29170 | -0.016181 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | 0.040353 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.038889 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.043068 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.042235 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | -0.022971 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | 0.013902 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.026241 |
| 4 2 1 2 | 12 9 1 1 | 12 121 | 29248 | -0.015304 |
| 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | -0.015100 |
| 4 2 1 2 | 16 9 1 1 | 16 121 | 29252 | -0.012698 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | -0.019884 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.015817 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.011771 |
| 3 2 2 2 | 20 7 1 1 | 52 119 | 29100 | -0.012382 |
| 3 2 2 2 | 26 7 1 1 | 58 119 | 29106 | 0.015048 |
| 3 2 2 2 | 4 8 1 1 | 36 120 | 29178 | 0.014362 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.018172 |
| 3 2 2 2 | 4 12 1 1 | 36 124 | 29554 | 0.012328 |
| 3 2 2 2 | 6 12 1 1 | 38 124 | 29556 | 0.013401 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.014763 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.020147 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.025040 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.022021 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.026090 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | -0.011110 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.014981 |
| 2 2 3 2 | 5 7 1 1 | 68 119 | 29116 | -0.012089 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | 0.036399 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.034172 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.038542 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.037218 |
| 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | -0.020173 |
| 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | 0.011548 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.023111 |
| 2 2 3 2 | 12 8 1 1 | 75 120 | 29217 | -0.013499 |
| 2 2 3 2 | 14 8 1 1 | 77 120 | 29219 | -0.013727 |
| 2 2 3 2 | 16 8 1 1 | 79 120 | 29221 | -0.011114 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.020604 |
| 2 2 3 2 | 4 12 1 1 | 67 124 | 29585 | 0.012944 |
| 2 2 3 2 | 6 12 1 1 | 69 124 | 29587 | 0.013871 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9520
Printed all single excitations greater than 0.192677
Printed all double excitations greater than 0.010725
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 68718
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 64
Start vector guessed from diagonal
... selected element no. 34
3 4.12292089D-01 1.32664683D-03 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.34384306
2 0.34668676
3 0.41229209
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 0.00132665
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3438388560 9.3563312166
2 0.3466870367 9.4338341571
3 0.4118940853 11.2082082076
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.846905461778420
@@ 4 2 -106.844057281036186
@@ 4 3 -106.778850232514841
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3563 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5981 %
Double Excitation Contribution (+/-): 0.7169 % / 1.6850 %
||T1||/||T2|| : 6.3745
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 | | 0.578486 |
| 2 3 | 2 1 | 65 | | -0.341403 |
| 3 2 | 1 1 | 33 | | 0.578456 |
| 3 2 | 2 1 | 34 | | -0.341379 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 14 4 2 2 | 30 60 | (-) 23532 | 0.006526 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.007901 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.008557 |
| 4 1 1 1 | 6 5 1 2 | 6 61 | (+) 23602 | -0.007837 |
| 4 1 1 1 | 6 5 1 2 | 6 61 | (-) 23602 | 0.008247 |
| 4 1 1 1 | 14 5 1 2 | 14 61 | (+) 23610 | 0.007234 |
| 4 1 1 1 | 14 5 1 2 | 14 61 | (-) 23610 | -0.007652 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.009815 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.010254 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.012106 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | (+) 23538 | 0.006809 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | -0.007887 |
| 3 1 2 1 | 14 4 1 2 | 46 60 | (-) 23548 | 0.006391 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.011000 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.019256 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.020881 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.021540 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.022693 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | 0.011454 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.007675 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.013773 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | 0.008085 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | 0.007983 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | 0.006775 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.011769 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | -0.007017 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.007607 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.008902 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.006200 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.008993 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | -0.008120 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.011002 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | 0.015040 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | -0.016377 |
| 2 1 3 1 | 25 4 1 2 | 88 60 | (+) 23590 | 0.007190 |
| 2 1 3 1 | 25 4 1 2 | 88 60 | (-) 23590 | -0.007712 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | -0.014392 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.015409 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | -0.011758 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | 0.012499 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.009708 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.011138 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.017048 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.015746 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.018477 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.016511 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.018909 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.018791 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.020112 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | (+) 23675 | -0.009123 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | (-) 23675 | 0.009840 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.006471 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.011415 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.012074 |
| 2 1 3 1 | 21 5 1 2 | 84 61 | (+) 23680 | -0.006816 |
| 2 1 3 1 | 21 5 1 2 | 84 61 | (-) 23680 | 0.007148 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | (+) 23682 | -0.007097 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | (-) 23682 | 0.007291 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | -0.007263 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | 0.007919 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | 0.007500 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | -0.008062 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | 0.006336 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | -0.006735 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.009866 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.010396 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | (-) 23849 | -0.006215 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | 0.006574 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.006703 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | 0.015041 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.016379 |
| 4 2 1 2 | 14 6 2 1 | 30 118 | (+) 28984 | 0.007190 |
| 4 2 1 2 | 14 6 2 1 | 30 118 | (-) 28984 | -0.007713 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.010998 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.019256 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.020883 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.021543 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.022695 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | 0.011455 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.007675 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.013773 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | 0.008085 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | 0.007983 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | 0.006775 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | -0.007264 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | 0.007920 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | 0.007501 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | -0.008063 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | 0.006336 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.006735 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.009815 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | -0.010255 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.012108 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.011770 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | -0.007018 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | -0.007607 |
| 4 2 1 2 | 3 29 1 1 | 3 141 | (+) 31119 | 0.006816 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | -0.014393 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | 0.015410 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.011758 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.012499 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.007901 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.008557 |
| 3 2 2 2 | 10 6 1 1 | 42 118 | (+) 28996 | -0.007837 |
| 3 2 2 2 | 10 6 1 1 | 42 118 | (-) 28996 | 0.008247 |
| 3 2 2 2 | 18 6 1 1 | 50 118 | (+) 29004 | 0.007235 |
| 3 2 2 2 | 18 6 1 1 | 50 118 | (-) 29004 | -0.007653 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.011138 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.015747 |
| 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | -0.006201 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.016513 |
| 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | 0.008122 |
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | 0.011415 |
| 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | -0.006575 |
| 2 2 3 2 | 3 5 1 1 | 66 117 | (-) 28926 | 0.006526 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | (+) 28932 | 0.006809 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | -0.007887 |
| 2 2 3 2 | 19 5 1 1 | 82 117 | (-) 28942 | 0.006392 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.009706 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.017048 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.018478 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.018912 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.020114 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | (-) 29038 | 0.009840 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.006470 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.012074 |
| 2 2 3 2 | 26 6 1 1 | 89 118 | (-) 29043 | 0.007148 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | (-) 29045 | 0.007292 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.008902 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | -0.008994 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.011004 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.010397 |
| 2 2 3 2 | 7 8 1 1 | 70 120 | (-) 29212 | -0.006215 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | -0.006703 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.018793 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.009867 |
| 2 2 3 2 | 10 19 1 1 | 73 131 | (+) 30249 | 0.009123 |
| 2 3 3 3 | 6 1 1 1 | 69 144 | (+) 31467 | 0.007097 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9596
Printed all single excitations greater than 0.197584
Printed all double excitations greater than 0.006199
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4338 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4753 %
Double Excitation Contribution (+/-): 0.7489 % / 1.7758 %
||T1||/||T2|| : 6.2136
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 | | -0.590965 |
| 2 3 | 2 1 | 65 | | 0.329435 |
| 3 2 | 1 1 | 33 | | 0.591424 |
| 3 2 | 2 1 | 34 | | -0.329692 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 14 4 2 2 | 30 60 | (-) 23532 | 0.006692 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.008115 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.008784 |
| 4 1 1 1 | 6 5 1 2 | 6 61 | (+) 23602 | -0.008030 |
| 4 1 1 1 | 6 5 1 2 | 6 61 | (-) 23602 | 0.008451 |
| 4 1 1 1 | 14 5 1 2 | 14 61 | (+) 23610 | 0.007418 |
| 4 1 1 1 | 14 5 1 2 | 14 61 | (-) 23610 | -0.007848 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | -0.007045 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.010849 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.010424 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.012137 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | (+) 23538 | 0.006978 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | -0.008085 |
| 3 1 2 1 | 14 4 1 2 | 46 60 | (-) 23548 | 0.006552 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.012830 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.020569 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.021742 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.022321 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.023342 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | 0.011775 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.007881 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.014134 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | 0.008293 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | 0.008186 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | 0.006947 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.011501 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | -0.006886 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.007399 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.009106 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.008841 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | -0.008309 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.010939 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | 0.015459 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | -0.016835 |
| 2 1 3 1 | 25 4 1 2 | 88 60 | (+) 23590 | 0.007392 |
| 2 1 3 1 | 25 4 1 2 | 88 60 | (-) 23590 | -0.007925 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | -0.014771 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.015817 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | -0.012062 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | 0.012822 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.010176 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.011824 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.017730 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.016538 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.019096 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.017268 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.019460 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.019567 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.020604 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | (+) 23675 | -0.009431 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | (-) 23675 | 0.010030 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.006629 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.011779 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.012337 |
| 2 1 3 1 | 21 5 1 2 | 84 61 | (+) 23680 | -0.007030 |
| 2 1 3 1 | 21 5 1 2 | 84 61 | (-) 23680 | 0.007294 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | (+) 23682 | -0.007319 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | (-) 23682 | 0.007434 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | -0.007035 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | 0.007682 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | 0.007273 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | -0.007824 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | -0.006533 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.009903 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.010010 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | 0.006522 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.006445 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | -0.015447 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | 0.016822 |
| 4 2 1 2 | 14 6 2 1 | 30 118 | (+) 28984 | -0.007386 |
| 4 2 1 2 | 14 6 2 1 | 30 118 | (-) 28984 | 0.007918 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | -0.012823 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | 0.020555 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.021726 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | 0.022304 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.023323 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | -0.011766 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | 0.007875 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.014123 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | -0.008287 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | -0.008180 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | -0.006941 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | 0.007030 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | -0.007676 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | -0.007267 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | 0.007818 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.006529 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | -0.010844 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.010416 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.012127 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.011492 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | 0.006881 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.007394 |
| 4 2 1 2 | 3 29 1 1 | 3 141 | (+) 31119 | -0.007025 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | 0.014759 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | -0.015804 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | 0.012053 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | -0.012812 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.008108 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.008778 |
| 3 2 2 2 | 10 6 1 1 | 42 118 | (+) 28996 | 0.008024 |
| 3 2 2 2 | 10 6 1 1 | 42 118 | (-) 28996 | -0.008445 |
| 3 2 2 2 | 18 6 1 1 | 50 118 | (+) 29004 | -0.007412 |
| 3 2 2 2 | 18 6 1 1 | 50 118 | (-) 29004 | 0.007841 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | 0.011814 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.016525 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | 0.017254 |
| 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | -0.008300 |
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.011771 |
| 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | 0.006518 |
| 2 2 3 2 | 3 5 1 1 | 66 117 | (-) 28926 | -0.006687 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | (+) 28932 | -0.006973 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | 0.008079 |
| 2 2 3 2 | 19 5 1 1 | 82 117 | (-) 28942 | -0.006546 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | -0.010170 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | 0.017718 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.019081 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | 0.019445 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.020587 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | (-) 29038 | -0.010022 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | 0.006624 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.012328 |
| 2 2 3 2 | 26 6 1 1 | 89 118 | (-) 29043 | -0.007288 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | (-) 29045 | -0.007429 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | -0.009101 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.008834 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.010930 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.010001 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.006441 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.007045 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.019552 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.009895 |
| 2 2 3 2 | 10 19 1 1 | 73 131 | (+) 30249 | -0.009424 |
| 2 3 3 3 | 6 1 1 1 | 69 144 | (+) 31467 | -0.007314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.197459
Printed all double excitations greater than 0.006356
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.2082 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3502 %
Double Excitation Contribution (+/-): 0.8284 % / 1.8213 %
||T1||/||T2|| : 6.0613
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 | | 0.364273 |
| 2 3 | 2 1 | 65 | | 0.555883 |
| 3 2 | 1 1 | 33 | | 0.364539 |
| 3 2 | 2 1 | 34 | | 0.556300 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 6 6 2 2 | 22 62 | (-) 23712 | -0.007494 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | 0.011849 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | -0.017305 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.019395 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.020421 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.007904 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.014315 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.015129 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.014494 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.015838 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | 0.007162 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.009209 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.021056 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | 0.011349 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | -0.006936 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | 0.013066 |
| 3 1 2 1 | 7 7 1 2 | 39 63 | (-) 23823 | 0.007695 |
| 3 1 2 1 | 9 7 1 2 | 41 63 | (-) 23825 | 0.007603 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | 0.010632 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | -0.015324 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | -0.015906 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.017040 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | 0.012817 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.018158 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | 0.011056 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | -0.012030 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | -0.010003 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.010715 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | -0.008014 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | 0.008521 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.006909 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.019929 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.012548 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.012342 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.013421 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.013467 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.012453 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.013003 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.014043 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.007336 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.008068 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | 0.013816 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | -0.015000 |
| 2 1 3 1 | 11 6 1 2 | 74 62 | (-) 23764 | -0.006926 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | -0.013413 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | 0.014385 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | -0.011094 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.011833 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | 0.007014 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | -0.007681 |
| 2 1 3 1 | 23 6 1 2 | 86 62 | (+) 23776 | -0.007634 |
| 2 1 3 1 | 23 6 1 2 | 86 62 | (-) 23776 | 0.008050 |
| 2 1 3 1 | 31 6 1 2 | 94 62 | (+) 23784 | 0.006754 |
| 2 1 3 1 | 31 6 1 2 | 94 62 | (-) 23784 | -0.007159 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.017437 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.018551 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | (+) 23849 | -0.008939 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | (-) 23849 | 0.009953 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | -0.010897 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | 0.011501 |
| 2 1 3 1 | 7 7 1 2 | 70 63 | (+) 23854 | -0.006585 |
| 2 1 3 1 | 7 7 1 2 | 70 63 | (-) 23854 | 0.006794 |
| 2 1 3 1 | 9 7 1 2 | 72 63 | (+) 23856 | -0.006856 |
| 2 1 3 1 | 9 7 1 2 | 72 63 | (-) 23856 | 0.006915 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | 0.011050 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.012023 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.007893 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.014305 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.015121 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.014487 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.015826 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | 0.007156 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.009201 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | 0.013806 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | -0.014989 |
| 4 2 1 2 | 16 8 1 1 | 16 120 | (-) 29158 | -0.006920 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | -0.013402 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | 0.014372 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | -0.011086 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.011824 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | 0.007009 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | -0.007676 |
| 4 2 1 2 | 12 8 2 1 | 28 120 | (+) 29170 | -0.007629 |
| 4 2 1 2 | 12 8 2 1 | 28 120 | (-) 29170 | 0.008045 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | -0.017290 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.019382 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.020405 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.021038 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | 0.011339 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | -0.006931 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.013057 |
| 4 2 1 2 | 12 9 1 1 | 12 121 | (-) 29248 | 0.007691 |
| 4 2 1 2 | 14 9 1 1 | 14 121 | (-) 29250 | 0.007598 |
| 4 2 1 2 | 4 29 1 1 | 4 141 | (+) 31120 | 0.006581 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | -0.009995 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | 0.010707 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.008007 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.008513 |
| 3 2 2 2 | 26 7 1 1 | 58 119 | (-) 29106 | -0.007490 |
| 3 2 2 2 | 4 8 1 1 | 36 120 | (+) 29178 | 0.006749 |
| 3 2 2 2 | 4 8 1 1 | 36 120 | (-) 29178 | -0.007153 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.019911 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | 0.010621 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.012336 |
| 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.015895 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.013459 |
| 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | -0.012809 |
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | 0.007329 |
| 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | 0.010890 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.006900 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.012539 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.013413 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.012447 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.014033 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.008061 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | -0.015313 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.017028 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.018143 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.018535 |
| 2 2 3 2 | 7 8 1 1 | 70 120 | (-) 29212 | 0.009944 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.011493 |
| 2 2 3 2 | 12 8 1 1 | 75 120 | (-) 29217 | 0.006789 |
| 2 2 3 2 | 14 8 1 1 | 77 120 | (-) 29219 | 0.006910 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.011838 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.012994 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.017421 |
| 2 2 3 2 | 11 19 1 1 | 74 131 | (+) 30250 | 0.008931 |
| 2 3 3 3 | 7 1 1 1 | 70 144 | (+) 31468 | 0.006851 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9506
Printed all single excitations greater than 0.197332
Printed all double excitations greater than 0.006511
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 : -107.1907443177673827
Iter. 1: Coupled cluster CCSD energy : -107.1804337668029063
Iter. 2: Coupled cluster CCSD energy : -107.1833678540304078
Iter. 3: Coupled cluster CCSD energy : -107.1846686402562625
Iter. 4: Coupled cluster CCSD energy : -107.1845662343678498
Iter. 5: Coupled cluster CCSD energy : -107.1845430302491593
Iter. 6: Coupled cluster CCSD energy : -107.1845389443868584
Iter. 7: Coupled cluster CCSD energy : -107.1845341202198227
Iter. 8: Coupled cluster CCSD energy : -107.1845320714785856
Iter. 9: Coupled cluster CCSD energy : -107.1845327153127982
Iter. 10: Coupled cluster CCSD energy : -107.1845327202172200
CCSD energy converged to within 0.10D-07 is -107.184532720217
Final 2-norm of the CC vector function: 7.31026468D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.8899035376
Total RSTAR energy: -107.1907443178
Total CCSD energy: -107.1845327202
+--------------------------------------------+
! 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 0.2844705205 7.7408366294
2 0.3657440926 9.9524030274
3 0.3725759563 10.1383074940
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.900062199730868
@@ 1 2 -106.818788627575898
@@ 1 3 -106.811956763927128
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7408 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5382 %
Double Excitation Contribution : 4.4618 %
||T1||/||T2|| : 4.6274
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 | | 0.757412 |
| 1 1 | 3 2 | 59 | | 0.501106 |
| 1 1 | 6 2 | 62 | | -0.210506 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 18 1 2 1 | 74 1 | 2702 | -0.009201 |
| 1 1 1 1 | 24 1 2 1 | 80 1 | 3161 | -0.008936 |
| 1 1 1 1 | 28 1 2 1 | 84 1 | 3487 | 0.010315 |
| 1 1 1 1 | 30 1 2 1 | 86 1 | 3656 | -0.011030 |
| 1 1 1 1 | 1 4 2 1 | 57 4 | 1600 | 0.009677 |
| 1 1 1 1 | 1 7 2 1 | 57 7 | 1603 | 0.011092 |
| 1 1 1 1 | 1 8 2 1 | 57 8 | 1604 | -0.015453 |
| 1 1 1 1 | 3 8 2 1 | 59 8 | 1719 | -0.010320 |
| 1 1 1 1 | 1 13 2 1 | 57 13 | 1609 | -0.010887 |
| 1 1 1 1 | 1 14 2 1 | 57 14 | 1610 | 0.019034 |
| 1 1 1 1 | 3 14 2 1 | 59 14 | 1725 | 0.012726 |
| 1 1 1 1 | 1 15 2 1 | 57 15 | 1611 | -0.009900 |
| 1 1 1 1 | 1 24 2 1 | 57 24 | 1620 | -0.017896 |
| 1 1 1 1 | 3 24 2 1 | 59 24 | 1735 | -0.011677 |
| 1 1 1 1 | 1 25 2 1 | 57 25 | 1621 | 0.009771 |
| 1 1 1 1 | 1 31 2 1 | 57 31 | 1627 | 0.012500 |
| 1 1 1 1 | 2 1 2 2 | 58 57 | 1710 | -0.009486 |
| 1 1 1 1 | 6 1 2 2 | 62 57 | 1948 | -0.009600 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | 2010 | 0.031291 |
| 1 1 1 1 | 9 1 2 2 | 65 57 | 2137 | -0.008672 |
| 1 1 1 1 | 10 1 2 2 | 66 57 | 2202 | 0.016039 |
| 1 1 1 1 | 13 1 2 2 | 69 57 | 2403 | -0.037219 |
| 1 1 1 1 | 16 1 2 2 | 72 57 | 2613 | -0.032462 |
| 1 1 1 1 | 18 1 2 2 | 74 57 | 2758 | 0.020555 |
| 1 1 1 1 | 22 1 2 2 | 78 57 | 3060 | -0.024224 |
| 1 1 1 1 | 23 1 2 2 | 79 57 | 3138 | -0.012212 |
| 1 1 1 1 | 24 1 2 2 | 80 57 | 3217 | -0.012442 |
| 1 1 1 1 | 25 1 2 2 | 81 57 | 3297 | -0.013667 |
| 1 1 1 1 | 26 1 2 2 | 82 57 | 3378 | 0.009983 |
| 1 1 1 1 | 28 1 2 2 | 84 57 | 3543 | 0.013684 |
| 1 1 1 1 | 30 1 2 2 | 86 57 | 3712 | 0.020194 |
| 1 1 1 1 | 7 2 2 2 | 63 58 | 2011 | 0.008940 |
| 1 1 1 1 | 13 2 2 2 | 69 58 | 2404 | -0.009113 |
| 1 1 1 1 | 7 3 2 2 | 63 59 | 2012 | 0.020005 |
| 1 1 1 1 | 10 3 2 2 | 66 59 | 2204 | 0.009874 |
| 1 1 1 1 | 13 3 2 2 | 69 59 | 2405 | -0.024197 |
| 1 1 1 1 | 16 3 2 2 | 72 59 | 2615 | -0.021463 |
| 1 1 1 1 | 18 3 2 2 | 74 59 | 2760 | 0.012473 |
| 1 1 1 1 | 22 3 2 2 | 78 59 | 3062 | -0.016678 |
| 1 1 1 1 | 25 3 2 2 | 81 59 | 3299 | -0.010021 |
| 1 1 1 1 | 28 3 2 2 | 84 59 | 3545 | 0.009904 |
| 1 1 1 1 | 30 3 2 2 | 86 59 | 3714 | 0.012963 |
| 1 1 1 1 | 13 6 2 2 | 69 62 | 2408 | 0.009217 |
| 1 1 1 1 | 16 6 2 2 | 72 62 | 2618 | 0.008986 |
| 2 1 2 1 | 16 1 1 1 | 128 1 | 8129 | 0.010499 |
| 2 1 2 1 | 17 1 1 1 | 129 1 | 8257 | 0.009892 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | 6385 | -0.015031 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | 6498 | 0.027897 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | 6612 | -0.030214 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | 6727 | 0.036143 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | 7078 | -0.040287 |
| 2 1 2 1 | 8 1 1 2 | 120 57 | 7197 | -0.023310 |
| 2 1 2 1 | 9 1 1 2 | 121 57 | 7317 | 0.010143 |
| 2 1 2 1 | 10 1 1 2 | 122 57 | 7438 | -0.027950 |
| 2 1 2 1 | 13 1 1 2 | 125 57 | 7807 | -0.017412 |
| 2 1 2 1 | 15 1 1 2 | 127 57 | 8058 | -0.019937 |
| 2 1 2 1 | 17 1 1 2 | 129 57 | 8313 | -0.011381 |
| 2 1 2 1 | 18 1 1 2 | 130 57 | 8442 | 0.013968 |
| 2 1 2 1 | 7 2 1 2 | 119 58 | 7079 | -0.009871 |
| 2 1 2 1 | 1 3 1 2 | 113 59 | 6387 | -0.009810 |
| 2 1 2 1 | 2 3 1 2 | 114 59 | 6500 | 0.018647 |
| 2 1 2 1 | 3 3 1 2 | 115 59 | 6614 | -0.019312 |
| 2 1 2 1 | 4 3 1 2 | 116 59 | 6729 | 0.024826 |
| 2 1 2 1 | 7 3 1 2 | 119 59 | 7080 | -0.025894 |
| 2 1 2 1 | 8 3 1 2 | 120 59 | 7199 | -0.016785 |
| 2 1 2 1 | 10 3 1 2 | 122 59 | 7440 | -0.018586 |
| 2 1 2 1 | 13 3 1 2 | 125 59 | 7809 | -0.011608 |
| 2 1 2 1 | 15 3 1 2 | 127 59 | 8060 | -0.013339 |
| 2 1 2 1 | 18 3 1 2 | 130 59 | 8444 | 0.009373 |
| 2 1 2 1 | 4 6 1 2 | 116 62 | 6732 | -0.011707 |
| 2 1 2 1 | 7 6 1 2 | 119 62 | 7083 | 0.010092 |
| 2 1 2 1 | 8 6 1 2 | 120 62 | 7202 | 0.008838 |
| 3 1 3 1 | 16 1 1 1 | 159 1 | 12562 | 0.010499 |
| 3 1 3 1 | 17 1 1 1 | 160 1 | 12721 | 0.009892 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | 10353 | -0.015031 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | 10497 | 0.027897 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | 10642 | -0.030214 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | 10788 | 0.036143 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | 11232 | -0.040287 |
| 3 1 3 1 | 8 1 1 2 | 151 57 | 11382 | -0.023310 |
| 3 1 3 1 | 9 1 1 2 | 152 57 | 11533 | 0.010143 |
| 3 1 3 1 | 10 1 1 2 | 153 57 | 11685 | -0.027950 |
| 3 1 3 1 | 13 1 1 2 | 156 57 | 12147 | -0.017412 |
| 3 1 3 1 | 15 1 1 2 | 158 57 | 12460 | -0.019937 |
| 3 1 3 1 | 17 1 1 2 | 160 57 | 12777 | -0.011381 |
| 3 1 3 1 | 18 1 1 2 | 161 57 | 12937 | 0.013968 |
| 3 1 3 1 | 7 2 1 2 | 150 58 | 11233 | -0.009871 |
| 3 1 3 1 | 1 3 1 2 | 144 59 | 10355 | -0.009810 |
| 3 1 3 1 | 2 3 1 2 | 145 59 | 10499 | 0.018647 |
| 3 1 3 1 | 3 3 1 2 | 146 59 | 10644 | -0.019312 |
| 3 1 3 1 | 4 3 1 2 | 147 59 | 10790 | 0.024826 |
| 3 1 3 1 | 7 3 1 2 | 150 59 | 11234 | -0.025894 |
| 3 1 3 1 | 8 3 1 2 | 151 59 | 11384 | -0.016785 |
| 3 1 3 1 | 10 3 1 2 | 153 59 | 11687 | -0.018586 |
| 3 1 3 1 | 13 3 1 2 | 156 59 | 12149 | -0.011608 |
| 3 1 3 1 | 15 3 1 2 | 158 59 | 12462 | -0.013339 |
| 3 1 3 1 | 18 3 1 2 | 161 59 | 12939 | 0.009373 |
| 3 1 3 1 | 4 6 1 2 | 147 62 | 10793 | -0.011707 |
| 3 1 3 1 | 7 6 1 2 | 150 62 | 11237 | 0.010092 |
| 3 1 3 1 | 8 6 1 2 | 151 62 | 11387 | 0.008838 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9499
Printed all single excitations greater than 0.195487
Printed all double excitations greater than 0.008449
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9524 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6023 %
Double Excitation Contribution : 4.3977 %
||T1||/||T2|| : 4.6625
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 | | -0.805855 |
| 1 1 | 4 2 | 60 | | 0.370412 |
| 1 1 | 7 2 | 63 | | 0.244270 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 7 2 1 2 | 119 58 | 7079 | 0.044492 |
| 3 1 3 1 | 7 2 1 2 | 150 58 | 11233 | 0.044492 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9221
Printed all single excitations greater than 0.195553
Printed all double excitations greater than 0.041942
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.1383 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5701 %
Double Excitation Contribution : 4.4299 %
||T1||/||T2|| : 4.6447
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 | | 0.543703 |
| 2 2 | 2 1 | 114 | | -0.368237 |
| 3 3 | 1 1 | 144 | | -0.543703 |
| 3 3 | 2 1 | 145 | | 0.368237 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 8 1 1 | 113 8 | 6336 | -0.010280 |
| 2 1 2 1 | 1 14 1 1 | 113 14 | 6342 | 0.012628 |
| 2 1 2 1 | 2 14 1 1 | 114 14 | 6455 | -0.008492 |
| 2 1 2 1 | 1 24 1 1 | 113 24 | 6352 | -0.010224 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | 6391 | 0.018336 |
| 2 1 2 1 | 2 7 1 2 | 114 63 | 6504 | -0.011304 |
| 2 1 2 1 | 1 10 1 2 | 113 66 | 6394 | 0.009899 |
| 2 1 2 1 | 1 13 1 2 | 113 69 | 6397 | -0.020318 |
| 2 1 2 1 | 2 13 1 2 | 114 69 | 6510 | 0.012956 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | 6400 | -0.017503 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | 6513 | 0.011419 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | 6402 | 0.012654 |
| 2 1 2 1 | 1 22 1 2 | 113 78 | 6406 | -0.011724 |
| 2 1 2 1 | 1 30 1 2 | 113 86 | 6414 | 0.011705 |
| 3 1 3 1 | 1 8 1 1 | 144 8 | 10304 | 0.010280 |
| 3 1 3 1 | 1 14 1 1 | 144 14 | 10310 | -0.012628 |
| 3 1 3 1 | 2 14 1 1 | 145 14 | 10454 | 0.008492 |
| 3 1 3 1 | 1 24 1 1 | 144 24 | 10320 | 0.010224 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | 10359 | -0.018336 |
| 3 1 3 1 | 2 7 1 2 | 145 63 | 10503 | 0.011304 |
| 3 1 3 1 | 1 10 1 2 | 144 66 | 10362 | -0.009899 |
| 3 1 3 1 | 1 13 1 2 | 144 69 | 10365 | 0.020318 |
| 3 1 3 1 | 2 13 1 2 | 145 69 | 10509 | -0.012956 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | 10368 | 0.017503 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | 10512 | -0.011419 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | 10370 | -0.012654 |
| 3 1 3 1 | 1 22 1 2 | 144 78 | 10374 | 0.011724 |
| 3 1 3 1 | 1 30 1 2 | 144 86 | 10382 | -0.011705 |
| 2 2 2 2 | 1 1 1 1 | 113 113 | 6441 | -0.013480 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | 0.033712 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.031373 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | 6783 | 0.034524 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | 7134 | -0.037044 |
| 2 2 2 2 | 8 1 1 1 | 120 113 | 7253 | -0.020275 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | 7373 | 0.012252 |
| 2 2 2 2 | 10 1 1 1 | 122 113 | 7494 | -0.025081 |
| 2 2 2 2 | 13 1 1 1 | 125 113 | 7863 | -0.015137 |
| 2 2 2 2 | 15 1 1 1 | 127 113 | 8114 | -0.015130 |
| 2 2 2 2 | 17 1 1 1 | 129 113 | 8369 | -0.012763 |
| 2 2 2 2 | 2 2 1 1 | 114 114 | 6555 | -0.017157 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | 6669 | 0.024812 |
| 2 2 2 2 | 4 2 1 1 | 116 114 | 6784 | -0.028845 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | 7135 | 0.025231 |
| 2 2 2 2 | 8 2 1 1 | 120 114 | 7254 | 0.015955 |
| 2 2 2 2 | 10 2 1 1 | 122 114 | 7495 | 0.017162 |
| 2 2 2 2 | 13 2 1 1 | 125 114 | 7864 | 0.010238 |
| 2 2 2 2 | 15 2 1 1 | 127 114 | 8115 | 0.010129 |
| 2 2 2 2 | 4 3 1 1 | 116 115 | 6785 | 0.014127 |
| 2 2 2 2 | 7 3 1 1 | 119 115 | 7136 | -0.012303 |
| 2 2 2 2 | 4 4 1 1 | 116 116 | 6786 | -0.008993 |
| 2 2 2 2 | 7 4 1 1 | 119 116 | 7137 | 0.009246 |
| 2 2 2 2 | 8 4 1 1 | 120 116 | 7256 | 0.008651 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | 10553 | 0.012343 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | 10698 | -0.019280 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | 10844 | 0.022019 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | 11288 | -0.027819 |
| 3 2 3 2 | 8 1 1 1 | 151 113 | 11438 | -0.014422 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | 11589 | 0.009465 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | 11741 | -0.018889 |
| 3 2 3 2 | 13 1 1 1 | 156 113 | 12203 | -0.011477 |
| 3 2 3 2 | 15 1 1 1 | 158 113 | 12516 | -0.011809 |
| 3 2 3 2 | 17 1 1 1 | 160 113 | 12833 | -0.009707 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | 10410 | -0.012343 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | 10699 | 0.009340 |
| 3 2 3 2 | 4 2 1 1 | 147 114 | 10845 | -0.012540 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | 11289 | 0.017387 |
| 3 2 3 2 | 8 2 1 1 | 151 114 | 11439 | 0.010278 |
| 3 2 3 2 | 10 2 1 1 | 153 114 | 11742 | 0.012569 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | 10411 | 0.019280 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | 10555 | -0.009340 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | 10412 | -0.022019 |
| 3 2 3 2 | 2 4 1 1 | 145 116 | 10556 | 0.012540 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | 10415 | 0.027819 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | 10559 | -0.017387 |
| 3 2 3 2 | 1 8 1 1 | 144 120 | 10416 | 0.014422 |
| 3 2 3 2 | 2 8 1 1 | 145 120 | 10560 | -0.010278 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | 10417 | -0.009465 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | 10418 | 0.018889 |
| 3 2 3 2 | 2 10 1 1 | 145 122 | 10562 | -0.012569 |
| 3 2 3 2 | 1 13 1 1 | 144 125 | 10421 | 0.011477 |
| 3 2 3 2 | 1 15 1 1 | 144 127 | 10423 | 0.011809 |
| 3 2 3 2 | 1 17 1 1 | 144 129 | 10425 | 0.009707 |
| 3 3 3 3 | 1 1 1 1 | 144 144 | 10440 | 0.013480 |
| 3 3 3 3 | 2 1 1 1 | 145 144 | 10584 | -0.033712 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | 0.031373 |
| 3 3 3 3 | 4 1 1 1 | 147 144 | 10875 | -0.034524 |
| 3 3 3 3 | 7 1 1 1 | 150 144 | 11319 | 0.037044 |
| 3 3 3 3 | 8 1 1 1 | 151 144 | 11469 | 0.020275 |
| 3 3 3 3 | 9 1 1 1 | 152 144 | 11620 | -0.012252 |
| 3 3 3 3 | 10 1 1 1 | 153 144 | 11772 | 0.025081 |
| 3 3 3 3 | 13 1 1 1 | 156 144 | 12234 | 0.015137 |
| 3 3 3 3 | 15 1 1 1 | 158 144 | 12547 | 0.015130 |
| 3 3 3 3 | 17 1 1 1 | 160 144 | 12864 | 0.012763 |
| 3 3 3 3 | 2 2 1 1 | 145 145 | 10585 | 0.017157 |
| 3 3 3 3 | 3 2 1 1 | 146 145 | 10730 | -0.024812 |
| 3 3 3 3 | 4 2 1 1 | 147 145 | 10876 | 0.028845 |
| 3 3 3 3 | 7 2 1 1 | 150 145 | 11320 | -0.025231 |
| 3 3 3 3 | 8 2 1 1 | 151 145 | 11470 | -0.015955 |
| 3 3 3 3 | 10 2 1 1 | 153 145 | 11773 | -0.017162 |
| 3 3 3 3 | 13 2 1 1 | 156 145 | 12235 | -0.010238 |
| 3 3 3 3 | 15 2 1 1 | 158 145 | 12548 | -0.010129 |
| 3 3 3 3 | 4 3 1 1 | 147 146 | 10877 | -0.014127 |
| 3 3 3 3 | 7 3 1 1 | 150 146 | 11321 | 0.012303 |
| 3 3 3 3 | 4 4 1 1 | 147 147 | 10878 | 0.008993 |
| 3 3 3 3 | 7 4 1 1 | 150 147 | 11322 | -0.009246 |
| 3 3 3 3 | 8 4 1 1 | 151 147 | 11472 | -0.008651 |
| 1 2 2 1 | 29 1 1 1 | 91 1 | 19321 | 0.010151 |
| 4 2 3 1 | 9 1 1 1 | 127 1 | 23227 | -0.010225 |
| 4 3 2 1 | 9 1 1 1 | 71 1 | 26756 | 0.010225 |
| 1 3 3 1 | 29 1 1 1 | 107 1 | 29942 | 0.010151 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9465
Printed all single excitations greater than 0.195520
Printed all double excitations greater than 0.008419
--------------------------
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 0.2823964171 7.6843974056
2 0.3600364271 9.7970895480
3 0.3636953182 9.8966530400
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.902136303104925
@@ 1 2 -106.824496293095649
@@ 1 3 -106.820837401977059
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6844 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4050 %
Double Excitation Contribution (+/-): 0.4729 % / 1.1221 %
||T1||/||T2|| : 7.8547
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 | | 0.759787 |
| 1 1 | 3 2 | 59 | | 0.508207 |
| 1 1 | 6 2 | 62 | | -0.212276 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 14 1 2 1 | 70 1 | (+) 2416 | -0.006499 |
| 1 1 1 1 | 25 1 2 1 | 81 1 | (+) 3241 | -0.005279 |
| 1 1 1 1 | 28 1 2 1 | 84 1 | (+) 3487 | 0.005328 |
| 1 1 1 1 | 28 1 2 1 | 84 1 | (-) 3487 | 0.005186 |
| 1 1 1 1 | 30 1 2 1 | 86 1 | (-) 3656 | -0.005549 |
| 1 1 1 1 | 1 7 2 1 | 57 7 | (-) 1603 | -0.005271 |
| 1 1 1 1 | 1 8 2 1 | 57 8 | (-) 1604 | 0.007638 |
| 1 1 1 1 | 3 8 2 1 | 59 8 | (-) 1719 | 0.005099 |
| 1 1 1 1 | 1 13 2 1 | 57 13 | (-) 1609 | 0.005388 |
| 1 1 1 1 | 1 14 2 1 | 57 14 | (-) 1610 | -0.009498 |
| 1 1 1 1 | 3 14 2 1 | 59 14 | (-) 1725 | -0.006396 |
| 1 1 1 1 | 1 24 2 1 | 57 24 | (-) 1620 | 0.008944 |
| 1 1 1 1 | 3 24 2 1 | 59 24 | (-) 1735 | 0.005887 |
| 1 1 1 1 | 1 31 2 1 | 57 31 | (-) 1627 | -0.006254 |
| 1 1 1 1 | 6 1 2 2 | 62 57 | (-) 1948 | -0.006112 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | 0.014790 |
| 1 1 1 1 | 10 1 2 2 | 66 57 | (-) 2202 | 0.008342 |
| 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | -0.018396 |
| 1 1 1 1 | 16 1 2 2 | 72 57 | (-) 2613 | -0.016158 |
| 1 1 1 1 | 18 1 2 2 | 74 57 | (-) 2758 | 0.010344 |
| 1 1 1 1 | 22 1 2 2 | 78 57 | (-) 3060 | -0.012083 |
| 1 1 1 1 | 23 1 2 2 | 79 57 | (-) 3138 | -0.006107 |
| 1 1 1 1 | 24 1 2 2 | 80 57 | (-) 3217 | -0.006241 |
| 1 1 1 1 | 25 1 2 2 | 81 57 | (-) 3297 | -0.006809 |
| 1 1 1 1 | 28 1 2 2 | 84 57 | (-) 3543 | 0.006887 |
| 1 1 1 1 | 30 1 2 2 | 86 57 | (-) 3712 | 0.010132 |
| 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | 0.009427 |
| 1 1 1 1 | 10 3 2 2 | 66 59 | (-) 2204 | 0.005273 |
| 1 1 1 1 | 13 3 2 2 | 69 59 | (-) 2405 | -0.011998 |
| 1 1 1 1 | 16 3 2 2 | 72 59 | (-) 2615 | -0.010706 |
| 1 1 1 1 | 18 3 2 2 | 74 59 | (-) 2760 | 0.006367 |
| 1 1 1 1 | 22 3 2 2 | 78 59 | (-) 3062 | -0.008369 |
| 1 1 1 1 | 30 3 2 2 | 86 59 | (-) 3714 | 0.006583 |
| 2 1 2 1 | 16 1 1 1 | 128 1 | (-) 8129 | 0.005268 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (+) 6385 | -0.006174 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | -0.007680 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | (+) 6498 | 0.011446 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | 0.014239 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | -0.012690 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | -0.015227 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | (+) 6727 | 0.014953 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | (-) 6727 | 0.018341 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | (+) 7078 | -0.016531 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | (-) 7078 | -0.020264 |
| 2 1 2 1 | 8 1 1 2 | 120 57 | (+) 7197 | -0.009752 |
| 2 1 2 1 | 8 1 1 2 | 120 57 | (-) 7197 | -0.011769 |
| 2 1 2 1 | 9 1 1 2 | 121 57 | (-) 7317 | 0.005094 |
| 2 1 2 1 | 10 1 1 2 | 122 57 | (+) 7438 | -0.011574 |
| 2 1 2 1 | 10 1 1 2 | 122 57 | (-) 7438 | -0.014050 |
| 2 1 2 1 | 13 1 1 2 | 125 57 | (+) 7807 | -0.007158 |
| 2 1 2 1 | 13 1 1 2 | 125 57 | (-) 7807 | -0.008751 |
| 2 1 2 1 | 15 1 1 2 | 127 57 | (+) 8058 | -0.007637 |
| 2 1 2 1 | 15 1 1 2 | 127 57 | (-) 8058 | -0.010017 |
| 2 1 2 1 | 17 1 1 2 | 129 57 | (+) 8313 | -0.005310 |
| 2 1 2 1 | 17 1 1 2 | 129 57 | (-) 8313 | -0.005718 |
| 2 1 2 1 | 18 1 1 2 | 130 57 | (+) 8442 | 0.005215 |
| 2 1 2 1 | 18 1 1 2 | 130 57 | (-) 8442 | 0.007015 |
| 2 1 2 1 | 7 2 1 2 | 119 58 | (-) 7079 | -0.005366 |
| 2 1 2 1 | 1 3 1 2 | 113 59 | (-) 6387 | -0.005113 |
| 2 1 2 1 | 2 3 1 2 | 114 59 | (+) 6500 | 0.007349 |
| 2 1 2 1 | 2 3 1 2 | 114 59 | (-) 6500 | 0.009702 |
| 2 1 2 1 | 3 3 1 2 | 115 59 | (+) 6614 | -0.007961 |
| 2 1 2 1 | 3 3 1 2 | 115 59 | (-) 6614 | -0.009869 |
| 2 1 2 1 | 4 3 1 2 | 116 59 | (+) 6729 | 0.010083 |
| 2 1 2 1 | 4 3 1 2 | 116 59 | (-) 6729 | 0.012804 |
| 2 1 2 1 | 7 3 1 2 | 119 59 | (+) 7080 | -0.010501 |
| 2 1 2 1 | 7 3 1 2 | 119 59 | (-) 7080 | -0.013194 |
| 2 1 2 1 | 8 3 1 2 | 120 59 | (+) 7199 | -0.007102 |
| 2 1 2 1 | 8 3 1 2 | 120 59 | (-) 7199 | -0.008585 |
| 2 1 2 1 | 10 3 1 2 | 122 59 | (+) 7440 | -0.007716 |
| 2 1 2 1 | 10 3 1 2 | 122 59 | (-) 7440 | -0.009455 |
| 2 1 2 1 | 13 3 1 2 | 125 59 | (-) 7809 | -0.005904 |
| 2 1 2 1 | 15 3 1 2 | 127 59 | (+) 8060 | -0.005162 |
| 2 1 2 1 | 15 3 1 2 | 127 59 | (-) 8060 | -0.006781 |
| 2 1 2 1 | 4 6 1 2 | 116 62 | (-) 6732 | -0.005926 |
| 2 1 2 1 | 7 6 1 2 | 119 62 | (-) 7083 | 0.005107 |
| 3 1 3 1 | 16 1 1 1 | 159 1 | (-) 12562 | 0.005268 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (+) 10353 | -0.006174 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | -0.007680 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | (+) 10497 | 0.011446 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | 0.014239 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | -0.012690 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | -0.015227 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | (+) 10788 | 0.014953 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | (-) 10788 | 0.018341 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | (+) 11232 | -0.016531 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | (-) 11232 | -0.020264 |
| 3 1 3 1 | 8 1 1 2 | 151 57 | (+) 11382 | -0.009752 |
| 3 1 3 1 | 8 1 1 2 | 151 57 | (-) 11382 | -0.011769 |
| 3 1 3 1 | 9 1 1 2 | 152 57 | (-) 11533 | 0.005094 |
| 3 1 3 1 | 10 1 1 2 | 153 57 | (+) 11685 | -0.011574 |
| 3 1 3 1 | 10 1 1 2 | 153 57 | (-) 11685 | -0.014050 |
| 3 1 3 1 | 13 1 1 2 | 156 57 | (+) 12147 | -0.007158 |
| 3 1 3 1 | 13 1 1 2 | 156 57 | (-) 12147 | -0.008751 |
| 3 1 3 1 | 15 1 1 2 | 158 57 | (+) 12460 | -0.007637 |
| 3 1 3 1 | 15 1 1 2 | 158 57 | (-) 12460 | -0.010017 |
| 3 1 3 1 | 17 1 1 2 | 160 57 | (+) 12777 | -0.005310 |
| 3 1 3 1 | 17 1 1 2 | 160 57 | (-) 12777 | -0.005718 |
| 3 1 3 1 | 18 1 1 2 | 161 57 | (+) 12937 | 0.005215 |
| 3 1 3 1 | 18 1 1 2 | 161 57 | (-) 12937 | 0.007015 |
| 3 1 3 1 | 7 2 1 2 | 150 58 | (-) 11233 | -0.005366 |
| 3 1 3 1 | 1 3 1 2 | 144 59 | (-) 10355 | -0.005113 |
| 3 1 3 1 | 2 3 1 2 | 145 59 | (+) 10499 | 0.007349 |
| 3 1 3 1 | 2 3 1 2 | 145 59 | (-) 10499 | 0.009702 |
| 3 1 3 1 | 3 3 1 2 | 146 59 | (+) 10644 | -0.007961 |
| 3 1 3 1 | 3 3 1 2 | 146 59 | (-) 10644 | -0.009869 |
| 3 1 3 1 | 4 3 1 2 | 147 59 | (+) 10790 | 0.010083 |
| 3 1 3 1 | 4 3 1 2 | 147 59 | (-) 10790 | 0.012804 |
| 3 1 3 1 | 7 3 1 2 | 150 59 | (+) 11234 | -0.010501 |
| 3 1 3 1 | 7 3 1 2 | 150 59 | (-) 11234 | -0.013194 |
| 3 1 3 1 | 8 3 1 2 | 151 59 | (+) 11384 | -0.007102 |
| 3 1 3 1 | 8 3 1 2 | 151 59 | (-) 11384 | -0.008585 |
| 3 1 3 1 | 10 3 1 2 | 153 59 | (+) 11687 | -0.007716 |
| 3 1 3 1 | 10 3 1 2 | 153 59 | (-) 11687 | -0.009455 |
| 3 1 3 1 | 13 3 1 2 | 156 59 | (-) 12149 | -0.005904 |
| 3 1 3 1 | 15 3 1 2 | 158 59 | (+) 12462 | -0.005162 |
| 3 1 3 1 | 15 3 1 2 | 158 59 | (-) 12462 | -0.006781 |
| 3 1 3 1 | 4 6 1 2 | 147 62 | (-) 10793 | -0.005926 |
| 3 1 3 1 | 7 6 1 2 | 150 62 | (-) 11237 | 0.005107 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9445
Printed all single excitations greater than 0.198399
Printed all double excitations greater than 0.005052
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7971 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5842 %
Double Excitation Contribution (+/-): 0.4892 % / 0.9265 %
||T1||/||T2|| : 8.3447
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 | | -0.604149 |
| 1 1 | 4 2 | 60 | | 0.285654 |
| 1 1 | 7 2 | 63 | | 0.230965 |
| 2 2 | 1 1 | 113 | | -0.327688 |
| 2 2 | 2 1 | 114 | | 0.254592 |
| 3 3 | 1 1 | 144 | | -0.327688 |
| 3 3 | 2 1 | 145 | | 0.254592 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 14 2 2 1 | 70 2 | (+) 2417 | 0.005105 |
| 1 1 1 1 | 2 8 2 1 | 58 8 | (-) 1661 | -0.005864 |
| 1 1 1 1 | 2 14 2 1 | 58 14 | (-) 1667 | 0.007343 |
| 1 1 1 1 | 2 24 2 1 | 58 24 | (-) 1677 | -0.007288 |
| 1 1 1 1 | 2 31 2 1 | 58 31 | (-) 1684 | 0.005121 |
| 1 1 1 1 | 7 2 2 2 | 63 58 | (-) 2011 | -0.011563 |
| 1 1 1 1 | 10 2 2 2 | 66 58 | (-) 2203 | -0.007185 |
| 1 1 1 1 | 13 2 2 2 | 69 58 | (-) 2404 | 0.015036 |
| 1 1 1 1 | 16 2 2 2 | 72 58 | (-) 2614 | 0.012987 |
| 1 1 1 1 | 18 2 2 2 | 74 58 | (-) 2759 | -0.009516 |
| 1 1 1 1 | 22 2 2 2 | 78 58 | (-) 3061 | 0.008917 |
| 1 1 1 1 | 24 2 2 2 | 80 58 | (-) 3218 | 0.005485 |
| 1 1 1 1 | 30 2 2 2 | 86 58 | (-) 3713 | -0.008527 |
| 1 1 1 1 | 7 4 2 2 | 63 60 | (-) 2013 | 0.005351 |
| 1 1 1 1 | 13 4 2 2 | 69 60 | (-) 2406 | -0.006880 |
| 1 1 1 1 | 16 4 2 2 | 72 60 | (-) 2616 | -0.005971 |
| 1 1 1 1 | 13 7 2 2 | 69 63 | (-) 2409 | -0.004858 |
| 2 1 2 1 | 1 2 1 2 | 113 58 | (+) 6386 | 0.006400 |
| 2 1 2 1 | 2 2 1 2 | 114 58 | (+) 6499 | -0.009994 |
| 2 1 2 1 | 2 2 1 2 | 114 58 | (-) 6499 | -0.009360 |
| 2 1 2 1 | 3 2 1 2 | 115 58 | (+) 6613 | 0.011015 |
| 2 1 2 1 | 3 2 1 2 | 115 58 | (-) 6613 | 0.011947 |
| 2 1 2 1 | 4 2 1 2 | 116 58 | (+) 6728 | -0.011286 |
| 2 1 2 1 | 4 2 1 2 | 116 58 | (-) 6728 | -0.012557 |
| 2 1 2 1 | 7 2 1 2 | 119 58 | (+) 7079 | 0.013976 |
| 2 1 2 1 | 7 2 1 2 | 119 58 | (-) 7079 | 0.016552 |
| 2 1 2 1 | 8 2 1 2 | 120 58 | (+) 7198 | 0.006327 |
| 2 1 2 1 | 8 2 1 2 | 120 58 | (-) 7198 | 0.007574 |
| 2 1 2 1 | 9 2 1 2 | 121 58 | (+) 7318 | -0.004762 |
| 2 1 2 1 | 9 2 1 2 | 121 58 | (-) 7318 | -0.005333 |
| 2 1 2 1 | 10 2 1 2 | 122 58 | (+) 7439 | 0.009108 |
| 2 1 2 1 | 10 2 1 2 | 122 58 | (-) 7439 | 0.010942 |
| 2 1 2 1 | 13 2 1 2 | 125 58 | (+) 7808 | 0.005587 |
| 2 1 2 1 | 13 2 1 2 | 125 58 | (-) 7808 | 0.006780 |
| 2 1 2 1 | 15 2 1 2 | 127 58 | (+) 8059 | 0.005863 |
| 2 1 2 1 | 15 2 1 2 | 127 58 | (-) 8059 | 0.007696 |
| 2 1 2 1 | 17 2 1 2 | 129 58 | (-) 8314 | 0.004922 |
| 2 1 2 1 | 18 2 1 2 | 130 58 | (-) 8443 | -0.005413 |
| 2 1 2 1 | 2 4 1 2 | 114 60 | (-) 6501 | 0.005207 |
| 2 1 2 1 | 3 4 1 2 | 115 60 | (-) 6615 | -0.005707 |
| 2 1 2 1 | 4 4 1 2 | 116 60 | (+) 6730 | 0.005375 |
| 2 1 2 1 | 4 4 1 2 | 116 60 | (-) 6730 | 0.006556 |
| 2 1 2 1 | 7 4 1 2 | 119 60 | (+) 7081 | -0.005925 |
| 2 1 2 1 | 7 4 1 2 | 119 60 | (-) 7081 | -0.007752 |
| 2 1 2 1 | 10 4 1 2 | 122 60 | (-) 7441 | -0.005182 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | (+) 6391 | -0.006201 |
| 2 1 2 1 | 2 7 1 2 | 114 63 | (+) 6504 | 0.006155 |
| 2 1 2 1 | 3 7 1 2 | 115 63 | (+) 6618 | -0.005192 |
| 2 1 2 1 | 7 7 1 2 | 119 63 | (+) 7084 | -0.005473 |
| 2 1 2 1 | 7 7 1 2 | 119 63 | (-) 7084 | -0.005785 |
| 2 1 2 1 | 1 13 1 2 | 113 69 | (+) 6397 | 0.005299 |
| 2 1 2 1 | 1 13 1 2 | 113 69 | (-) 6397 | -0.005753 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | -0.005176 |
| 3 1 3 1 | 1 2 1 2 | 144 58 | (+) 10354 | 0.006400 |
| 3 1 3 1 | 2 2 1 2 | 145 58 | (+) 10498 | -0.009994 |
| 3 1 3 1 | 2 2 1 2 | 145 58 | (-) 10498 | -0.009360 |
| 3 1 3 1 | 3 2 1 2 | 146 58 | (+) 10643 | 0.011015 |
| 3 1 3 1 | 3 2 1 2 | 146 58 | (-) 10643 | 0.011947 |
| 3 1 3 1 | 4 2 1 2 | 147 58 | (+) 10789 | -0.011286 |
| 3 1 3 1 | 4 2 1 2 | 147 58 | (-) 10789 | -0.012557 |
| 3 1 3 1 | 7 2 1 2 | 150 58 | (+) 11233 | 0.013976 |
| 3 1 3 1 | 7 2 1 2 | 150 58 | (-) 11233 | 0.016552 |
| 3 1 3 1 | 8 2 1 2 | 151 58 | (+) 11383 | 0.006327 |
| 3 1 3 1 | 8 2 1 2 | 151 58 | (-) 11383 | 0.007574 |
| 3 1 3 1 | 9 2 1 2 | 152 58 | (+) 11534 | -0.004762 |
| 3 1 3 1 | 9 2 1 2 | 152 58 | (-) 11534 | -0.005333 |
| 3 1 3 1 | 10 2 1 2 | 153 58 | (+) 11686 | 0.009108 |
| 3 1 3 1 | 10 2 1 2 | 153 58 | (-) 11686 | 0.010942 |
| 3 1 3 1 | 13 2 1 2 | 156 58 | (+) 12148 | 0.005587 |
| 3 1 3 1 | 13 2 1 2 | 156 58 | (-) 12148 | 0.006780 |
| 3 1 3 1 | 15 2 1 2 | 158 58 | (+) 12461 | 0.005863 |
| 3 1 3 1 | 15 2 1 2 | 158 58 | (-) 12461 | 0.007696 |
| 3 1 3 1 | 17 2 1 2 | 160 58 | (-) 12778 | 0.004922 |
| 3 1 3 1 | 18 2 1 2 | 161 58 | (-) 12938 | -0.005413 |
| 3 1 3 1 | 2 4 1 2 | 145 60 | (-) 10500 | 0.005207 |
| 3 1 3 1 | 3 4 1 2 | 146 60 | (-) 10645 | -0.005707 |
| 3 1 3 1 | 4 4 1 2 | 147 60 | (+) 10791 | 0.005375 |
| 3 1 3 1 | 4 4 1 2 | 147 60 | (-) 10791 | 0.006556 |
| 3 1 3 1 | 7 4 1 2 | 150 60 | (+) 11235 | -0.005925 |
| 3 1 3 1 | 7 4 1 2 | 150 60 | (-) 11235 | -0.007752 |
| 3 1 3 1 | 10 4 1 2 | 153 60 | (-) 11688 | -0.005182 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | (+) 10359 | -0.006201 |
| 3 1 3 1 | 2 7 1 2 | 145 63 | (+) 10503 | 0.006155 |
| 3 1 3 1 | 3 7 1 2 | 146 63 | (+) 10648 | -0.005192 |
| 3 1 3 1 | 7 7 1 2 | 150 63 | (+) 11238 | -0.005473 |
| 3 1 3 1 | 7 7 1 2 | 150 63 | (-) 11238 | -0.005785 |
| 3 1 3 1 | 1 13 1 2 | 144 69 | (+) 10365 | 0.005299 |
| 3 1 3 1 | 1 13 1 2 | 144 69 | (-) 10365 | -0.005753 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | -0.005176 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | 0.006695 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | -0.008064 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.010372 |
| 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | 0.005631 |
| 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | 0.007362 |
| 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | 0.005031 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | -0.007302 |
| 2 2 2 2 | 10 2 1 1 | 122 114 | (-) 7495 | -0.005549 |
| 3 2 3 2 | 1 1 1 1 | 144 113 | (+) 10409 | 0.005790 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | -0.007392 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | 0.006873 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | 0.005401 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | -0.007244 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | -0.006348 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | 0.007579 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | 0.008151 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | (+) 11741 | 0.004805 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | (-) 11741 | 0.005612 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | -0.007392 |
| 3 2 3 2 | 2 2 1 1 | 145 114 | (+) 10554 | 0.008218 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | -0.006139 |
| 3 2 3 2 | 4 2 1 1 | 147 114 | (+) 10845 | 0.007015 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | -0.005882 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | -0.005663 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | 0.006873 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | -0.005401 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | -0.006139 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | -0.007244 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | 0.006348 |
| 3 2 3 2 | 2 4 1 1 | 145 116 | (+) 10556 | 0.007015 |
| 3 2 3 2 | 4 4 1 1 | 147 116 | (+) 10847 | 0.004913 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | 0.007579 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | -0.008151 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | -0.005882 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | 0.005663 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | (+) 10418 | 0.004805 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | (-) 10418 | -0.005612 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | 0.006695 |
| 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | -0.008064 |
| 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | 0.010372 |
| 3 3 3 3 | 8 1 1 1 | 151 144 | (-) 11469 | 0.005631 |
| 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | 0.007362 |
| 3 3 3 3 | 4 2 1 1 | 147 145 | (-) 10876 | 0.005031 |
| 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | -0.007302 |
| 3 3 3 3 | 10 2 1 1 | 153 145 | (-) 11773 | -0.005549 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9232
Printed all single excitations greater than 0.198579
Printed all double excitations greater than 0.004759
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.8967 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5777 %
Double Excitation Contribution (+/-): 0.4417 % / 0.9807 %
||T1||/||T2|| : 8.3250
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 | | -0.523730 |
| 1 1 | 4 2 | 60 | | 0.257788 |
| 2 2 | 1 1 | 113 | | 0.384068 |
| 2 2 | 2 1 | 114 | | -0.299448 |
| 3 3 | 1 1 | 144 | | 0.384068 |
| 3 3 | 2 1 | 145 | | -0.299448 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 8 2 1 | 58 8 | (-) 1661 | -0.005183 |
| 1 1 1 1 | 2 14 2 1 | 58 14 | (-) 1667 | 0.006434 |
| 1 1 1 1 | 2 24 2 1 | 58 24 | (-) 1677 | -0.006315 |
| 1 1 1 1 | 7 2 2 2 | 63 58 | (-) 2011 | -0.010163 |
| 1 1 1 1 | 10 2 2 2 | 66 58 | (-) 2203 | -0.006285 |
| 1 1 1 1 | 13 2 2 2 | 69 58 | (-) 2404 | 0.013088 |
| 1 1 1 1 | 16 2 2 2 | 72 58 | (-) 2614 | 0.011319 |
| 1 1 1 1 | 18 2 2 2 | 74 58 | (-) 2759 | -0.008301 |
| 1 1 1 1 | 22 2 2 2 | 78 58 | (-) 3061 | 0.007741 |
| 1 1 1 1 | 30 2 2 2 | 86 58 | (-) 3713 | -0.007482 |
| 1 1 1 1 | 7 4 2 2 | 63 60 | (-) 2013 | 0.004868 |
| 1 1 1 1 | 13 4 2 2 | 69 60 | (-) 2406 | -0.006180 |
| 1 1 1 1 | 16 4 2 2 | 72 60 | (-) 2616 | -0.005411 |
| 2 1 2 1 | 1 2 1 2 | 113 58 | (-) 6386 | 0.007042 |
| 2 1 2 1 | 2 2 1 2 | 114 58 | (+) 6499 | -0.006640 |
| 2 1 2 1 | 2 2 1 2 | 114 58 | (-) 6499 | -0.010394 |
| 2 1 2 1 | 3 2 1 2 | 115 58 | (+) 6613 | 0.008568 |
| 2 1 2 1 | 3 2 1 2 | 115 58 | (-) 6613 | 0.011677 |
| 2 1 2 1 | 4 2 1 2 | 116 58 | (+) 6728 | -0.008922 |
| 2 1 2 1 | 4 2 1 2 | 116 58 | (-) 6728 | -0.011647 |
| 2 1 2 1 | 7 2 1 2 | 119 58 | (+) 7079 | 0.011905 |
| 2 1 2 1 | 7 2 1 2 | 119 58 | (-) 7079 | 0.014756 |
| 2 1 2 1 | 8 2 1 2 | 120 58 | (+) 7198 | 0.005078 |
| 2 1 2 1 | 8 2 1 2 | 120 58 | (-) 7198 | 0.006642 |
| 2 1 2 1 | 10 2 1 2 | 122 58 | (+) 7439 | 0.007799 |
| 2 1 2 1 | 10 2 1 2 | 122 58 | (-) 7439 | 0.009549 |
| 2 1 2 1 | 13 2 1 2 | 125 58 | (-) 7808 | 0.005883 |
| 2 1 2 1 | 15 2 1 2 | 127 58 | (+) 8059 | 0.004964 |
| 2 1 2 1 | 15 2 1 2 | 127 58 | (-) 8059 | 0.006655 |
| 2 1 2 1 | 3 4 1 2 | 115 60 | (-) 6615 | -0.005376 |
| 2 1 2 1 | 4 4 1 2 | 116 60 | (+) 6730 | 0.004889 |
| 2 1 2 1 | 4 4 1 2 | 116 60 | (-) 6730 | 0.005524 |
| 2 1 2 1 | 7 4 1 2 | 119 60 | (+) 7081 | -0.005514 |
| 2 1 2 1 | 7 4 1 2 | 119 60 | (-) 7081 | -0.007086 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | (-) 6391 | -0.008037 |
| 2 1 2 1 | 2 7 1 2 | 114 63 | (-) 6504 | 0.007187 |
| 2 1 2 1 | 3 7 1 2 | 115 63 | (-) 6618 | -0.005993 |
| 2 1 2 1 | 7 7 1 2 | 119 63 | (-) 7084 | -0.005608 |
| 2 1 2 1 | 1 13 1 2 | 113 69 | (+) 6397 | -0.006276 |
| 2 1 2 1 | 1 13 1 2 | 113 69 | (-) 6397 | 0.007371 |
| 2 1 2 1 | 2 13 1 2 | 114 69 | (-) 6510 | -0.005512 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | -0.005296 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | 0.006188 |
| 3 1 3 1 | 1 2 1 2 | 144 58 | (-) 10354 | 0.007042 |
| 3 1 3 1 | 2 2 1 2 | 145 58 | (+) 10498 | -0.006640 |
| 3 1 3 1 | 2 2 1 2 | 145 58 | (-) 10498 | -0.010394 |
| 3 1 3 1 | 3 2 1 2 | 146 58 | (+) 10643 | 0.008568 |
| 3 1 3 1 | 3 2 1 2 | 146 58 | (-) 10643 | 0.011677 |
| 3 1 3 1 | 4 2 1 2 | 147 58 | (+) 10789 | -0.008922 |
| 3 1 3 1 | 4 2 1 2 | 147 58 | (-) 10789 | -0.011647 |
| 3 1 3 1 | 7 2 1 2 | 150 58 | (+) 11233 | 0.011905 |
| 3 1 3 1 | 7 2 1 2 | 150 58 | (-) 11233 | 0.014756 |
| 3 1 3 1 | 8 2 1 2 | 151 58 | (+) 11383 | 0.005078 |
| 3 1 3 1 | 8 2 1 2 | 151 58 | (-) 11383 | 0.006642 |
| 3 1 3 1 | 10 2 1 2 | 153 58 | (+) 11686 | 0.007799 |
| 3 1 3 1 | 10 2 1 2 | 153 58 | (-) 11686 | 0.009549 |
| 3 1 3 1 | 13 2 1 2 | 156 58 | (-) 12148 | 0.005883 |
| 3 1 3 1 | 15 2 1 2 | 158 58 | (+) 12461 | 0.004964 |
| 3 1 3 1 | 15 2 1 2 | 158 58 | (-) 12461 | 0.006655 |
| 3 1 3 1 | 3 4 1 2 | 146 60 | (-) 10645 | -0.005376 |
| 3 1 3 1 | 4 4 1 2 | 147 60 | (+) 10791 | 0.004889 |
| 3 1 3 1 | 4 4 1 2 | 147 60 | (-) 10791 | 0.005524 |
| 3 1 3 1 | 7 4 1 2 | 150 60 | (+) 11235 | -0.005514 |
| 3 1 3 1 | 7 4 1 2 | 150 60 | (-) 11235 | -0.007086 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | (-) 10359 | -0.008037 |
| 3 1 3 1 | 2 7 1 2 | 145 63 | (-) 10503 | 0.007187 |
| 3 1 3 1 | 3 7 1 2 | 146 63 | (-) 10648 | -0.005993 |
| 3 1 3 1 | 7 7 1 2 | 150 63 | (-) 11238 | -0.005608 |
| 3 1 3 1 | 1 13 1 2 | 144 69 | (+) 10365 | -0.006276 |
| 3 1 3 1 | 1 13 1 2 | 144 69 | (-) 10365 | 0.007371 |
| 3 1 3 1 | 2 13 1 2 | 145 69 | (-) 10509 | -0.005512 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | -0.005296 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | 0.006188 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.004936 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.008116 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.009463 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.012264 |
| 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | -0.006600 |
| 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | -0.008667 |
| 2 2 2 2 | 13 1 1 1 | 125 113 | (-) 7863 | -0.005290 |
| 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | -0.005337 |
| 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | -0.005960 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | 0.008807 |
| 2 2 2 2 | 8 2 1 1 | 120 114 | (-) 7254 | 0.005167 |
| 2 2 2 2 | 10 2 1 1 | 122 114 | (-) 7495 | 0.006605 |
| 3 2 3 2 | 1 1 1 1 | 144 113 | (+) 10409 | -0.006774 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | 0.008656 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | -0.007838 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | -0.006540 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | 0.008459 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | 0.007457 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | -0.008775 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | -0.009632 |
| 3 2 3 2 | 8 1 1 1 | 151 113 | (-) 11438 | -0.004999 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | (+) 11741 | -0.005588 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | (-) 11741 | -0.006603 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | 0.008656 |
| 3 2 3 2 | 2 2 1 1 | 145 114 | (+) 10554 | -0.009639 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | 0.006845 |
| 3 2 3 2 | 4 2 1 1 | 147 114 | (+) 10845 | -0.008186 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | 0.006744 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | 0.006821 |
| 3 2 3 2 | 10 2 1 1 | 153 114 | (-) 11742 | 0.005003 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | -0.007838 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | 0.006540 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | 0.006845 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | 0.008459 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | -0.007457 |
| 3 2 3 2 | 2 4 1 1 | 145 116 | (+) 10556 | -0.008186 |
| 3 2 3 2 | 4 4 1 1 | 147 116 | (+) 10847 | -0.005652 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | -0.008775 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | 0.009632 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | 0.006744 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | -0.006821 |
| 3 2 3 2 | 1 8 1 1 | 144 120 | (-) 10416 | 0.004999 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | (+) 10418 | -0.005588 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | (-) 10418 | 0.006603 |
| 3 2 3 2 | 2 10 1 1 | 145 122 | (-) 10562 | -0.005003 |
| 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | 0.004936 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | -0.008116 |
| 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | 0.009463 |
| 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | -0.012264 |
| 3 3 3 3 | 8 1 1 1 | 151 144 | (-) 11469 | -0.006600 |
| 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | -0.008667 |
| 3 3 3 3 | 13 1 1 1 | 156 144 | (-) 12234 | -0.005290 |
| 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | -0.005337 |
| 3 3 3 3 | 4 2 1 1 | 147 145 | (-) 10876 | -0.005960 |
| 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | 0.008807 |
| 3 3 3 3 | 8 2 1 1 | 151 145 | (-) 11470 | 0.005167 |
| 3 3 3 3 | 10 2 1 1 | 153 145 | (-) 11773 | 0.006605 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9071
Printed all single excitations greater than 0.198573
Printed all double excitations greater than 0.004770
*******************************************************************************
--------------------------
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 0.3049878629 8.2991419172
2 0.3541359294 9.6365288381
3 0.3856600205 10.4943429922
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.879544857301454
@@ 2 2 -106.830396790794595
@@ 2 3 -106.798872699718487
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2991 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4087 %
Double Excitation Contribution : 4.5913 %
||T1||/||T2|| : 4.5585
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 | | 0.763151 |
| 1 2 | 3 1 | 65 | | 0.495574 |
| 1 2 | 6 1 | 68 | | -0.203498 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 26 2 2 | 50 82 | 10904 | 0.046508 |
| 2 1 1 1 | 22 26 2 2 | 53 82 | 10907 | -0.050146 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9349
Printed all single excitations greater than 0.195355
Printed all double excitations greater than 0.042855
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6365 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6051 %
Double Excitation Contribution : 4.3949 %
||T1||/||T2|| : 4.6641
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 | | 0.766475 |
| 2 1 | 2 2 | 33 | | -0.520947 |
| 2 1 | 3 2 | 34 | | 0.219647 |
| 2 1 | 4 2 | 35 | | -0.200094 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 42 1 1 | 19 42 | 5513 | -0.042282 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.195556
Printed all double excitations greater than 0.041928
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.4943 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5817 %
Double Excitation Contribution : 4.4183 %
||T1||/||T2|| : 4.6511
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 | | 0.811982 |
| 1 2 | 4 1 | 66 | | -0.378706 |
| 1 2 | 7 1 | 69 | | -0.239545 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 27 27 1 2 | 89 83 | 11077 | -0.042404 |
| 1 1 2 1 | 28 27 1 2 | 90 83 | 11078 | 0.044165 |
| 1 1 2 1 | 31 27 1 2 | 93 83 | 11081 | -0.054883 |
| 4 1 3 1 | 6 27 1 2 | 124 83 | 11112 | -0.043193 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9321
Printed all single excitations greater than 0.195532
Printed all double excitations greater than 0.042040
*******************************************************************************
--------------------------
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 0.3014315297 8.2023691680
2 0.3519299749 9.5765017614
3 0.3828875773 10.4189009763
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.883101190503567
@@ 2 2 -106.832602745340921
@@ 2 3 -106.801645142873014
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2024 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5256 %
Double Excitation Contribution (+/-): 0.3642 % / 1.1102 %
||T1||/||T2|| : 8.1745
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 | | 0.758930 |
| 1 2 | 2 1 | 64 | | 0.200941 |
| 1 2 | 3 1 | 65 | | 0.502488 |
| 1 2 | 6 1 | 68 | | -0.208772 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | 0.024414 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9555
Printed all single excitations greater than 0.198520
Printed all double excitations greater than 0.024285
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5765 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4775 %
Double Excitation Contribution (+/-): 0.4377 % / 1.0848 %
||T1||/||T2|| : 8.0425
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 | | 0.762266 |
| 2 1 | 2 2 | 33 | | -0.537565 |
| 2 1 | 3 2 | 34 | | 0.233007 |
| 2 1 | 4 2 | 35 | | -0.217516 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 25 2 1 1 | 25 2 | (-) 159 | -0.005344 |
| 2 1 1 1 | 10 41 2 1 | 41 41 | (-) 5401 | -0.005563 |
| 2 1 1 1 | 11 41 2 1 | 42 41 | (+) 5402 | -0.005083 |
| 2 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | 0.007629 |
| 2 1 1 1 | 16 41 2 1 | 47 41 | (-) 5407 | 0.005707 |
| 2 1 1 1 | 17 41 2 1 | 48 41 | (+) 5408 | 0.006482 |
| 2 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | -0.009377 |
| 2 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | 0.009038 |
| 2 1 1 1 | 28 41 2 1 | 59 41 | (+) 5419 | 0.005105 |
| 2 1 1 1 | 31 41 2 1 | 62 41 | (+) 5422 | -0.005131 |
| 2 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.006839 |
| 2 1 1 1 | 14 42 1 1 | 14 42 | (+) 5508 | 0.007389 |
| 2 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | -0.013355 |
| 2 1 1 1 | 15 42 1 1 | 15 42 | (+) 5509 | -0.011782 |
| 2 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.015536 |
| 2 1 1 1 | 16 42 1 1 | 16 42 | (+) 5510 | 0.013228 |
| 2 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | -0.017273 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | (+) 5513 | -0.017166 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.020816 |
| 2 1 1 1 | 20 42 1 1 | 20 42 | (+) 5514 | -0.008587 |
| 2 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | 0.010602 |
| 2 1 1 1 | 21 42 1 1 | 21 42 | (+) 5515 | 0.005295 |
| 2 1 1 1 | 21 42 1 1 | 21 42 | (-) 5515 | -0.005740 |
| 2 1 1 1 | 22 42 1 1 | 22 42 | (+) 5516 | -0.011591 |
| 2 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | 0.013882 |
| 2 1 1 1 | 25 42 1 1 | 25 42 | (+) 5519 | -0.007158 |
| 2 1 1 1 | 25 42 1 1 | 25 42 | (-) 5519 | 0.008612 |
| 2 1 1 1 | 27 42 1 1 | 27 42 | (+) 5521 | -0.007598 |
| 2 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | 0.009834 |
| 2 1 1 1 | 29 42 1 1 | 29 42 | (+) 5523 | -0.005600 |
| 2 1 1 1 | 29 42 1 1 | 29 42 | (-) 5523 | 0.005838 |
| 2 1 1 1 | 30 42 1 1 | 30 42 | (+) 5524 | 0.005128 |
| 2 1 1 1 | 30 42 1 1 | 30 42 | (-) 5524 | -0.006829 |
| 2 1 1 1 | 13 42 2 1 | 44 42 | (+) 5538 | -0.006628 |
| 2 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.007627 |
| 2 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | 0.011892 |
| 2 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | -0.013773 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | -0.013457 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.015621 |
| 2 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | 0.014710 |
| 2 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | -0.017298 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.017284 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.020666 |
| 2 1 1 1 | 20 42 2 1 | 51 42 | (+) 5545 | -0.008787 |
| 2 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | 0.010585 |
| 2 1 1 1 | 21 42 2 1 | 52 42 | (+) 5546 | 0.005376 |
| 2 1 1 1 | 21 42 2 1 | 52 42 | (-) 5546 | -0.005781 |
| 2 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | -0.011507 |
| 2 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | 0.013816 |
| 2 1 1 1 | 25 42 2 1 | 56 42 | (+) 5550 | -0.007065 |
| 2 1 1 1 | 25 42 2 1 | 56 42 | (-) 5550 | 0.008570 |
| 2 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | -0.007471 |
| 2 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | 0.009783 |
| 2 1 1 1 | 29 42 2 1 | 60 42 | (+) 5554 | -0.005550 |
| 2 1 1 1 | 29 42 2 1 | 60 42 | (-) 5554 | 0.005842 |
| 2 1 1 1 | 30 42 2 1 | 61 42 | (+) 5555 | 0.005031 |
| 2 1 1 1 | 30 42 2 1 | 61 42 | (-) 5555 | -0.006819 |
| 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.010564 |
| 2 1 1 1 | 6 43 1 1 | 6 43 | (-) 5634 | 0.005617 |
| 2 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.012826 |
| 2 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | -0.011164 |
| 2 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | 0.007005 |
| 2 1 1 1 | 18 43 1 1 | 18 43 | (-) 5646 | -0.008425 |
| 2 1 1 1 | 26 43 1 1 | 26 43 | (-) 5654 | 0.006847 |
| 2 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.009094 |
| 2 1 1 1 | 24 43 2 1 | 55 43 | (+) 5683 | 0.005893 |
| 2 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | -0.010179 |
| 2 1 1 1 | 25 43 2 1 | 56 43 | (+) 5684 | -0.007867 |
| 2 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | 0.012814 |
| 2 1 1 1 | 28 43 2 1 | 59 43 | (+) 5687 | 0.011176 |
| 2 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.014014 |
| 2 1 1 1 | 29 43 2 1 | 60 43 | (+) 5688 | 0.006542 |
| 2 1 1 1 | 29 43 2 1 | 60 43 | (-) 5688 | -0.008371 |
| 2 1 1 1 | 31 43 2 1 | 62 43 | (+) 5690 | 0.008123 |
| 2 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | -0.009715 |
| 2 1 1 1 | 18 44 2 1 | 49 44 | (-) 5811 | 0.005668 |
| 2 1 1 1 | 2 46 1 1 | 2 46 | (-) 6032 | 0.005324 |
| 2 1 1 1 | 2 46 2 1 | 33 46 | (-) 6063 | 0.005504 |
| 1 1 2 1 | 22 1 1 1 | 84 1 | (-) 84 | -0.005272 |
| 1 1 2 1 | 24 1 1 1 | 86 1 | (-) 86 | 0.005401 |
| 1 1 2 1 | 3 41 1 1 | 65 41 | (-) 5425 | -0.006319 |
| 1 1 2 1 | 34 41 1 1 | 96 41 | (-) 5456 | 0.005920 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | -0.015878 |
| 1 1 2 1 | 38 41 1 1 | 100 41 | (-) 5460 | -0.008749 |
| 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | 0.018918 |
| 1 1 2 1 | 44 41 1 1 | 106 41 | (-) 5466 | 0.016238 |
| 1 1 2 1 | 46 41 1 1 | 108 41 | (-) 5468 | -0.011146 |
| 1 1 2 1 | 50 41 1 1 | 112 41 | (-) 5472 | 0.011610 |
| 1 1 2 1 | 51 41 1 1 | 113 41 | (-) 5473 | 0.005881 |
| 1 1 2 1 | 52 41 1 1 | 114 41 | (-) 5474 | 0.006589 |
| 1 1 2 1 | 53 41 1 1 | 115 41 | (-) 5475 | 0.006116 |
| 1 1 2 1 | 56 41 1 1 | 118 41 | (-) 5478 | -0.006232 |
| 1 1 2 1 | 20 42 1 1 | 82 42 | (-) 5576 | -0.005355 |
| 1 1 2 1 | 26 42 1 1 | 88 42 | (-) 5582 | 0.006575 |
| 1 1 2 1 | 36 42 1 1 | 98 42 | (-) 5592 | -0.006131 |
| 1 1 2 1 | 3 43 1 1 | 65 43 | (+) 5693 | 0.005100 |
| 1 1 2 1 | 3 43 1 1 | 65 43 | (-) 5693 | -0.006021 |
| 1 1 2 1 | 5 43 1 1 | 67 43 | (+) 5695 | 0.005470 |
| 1 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | -0.006891 |
| 1 1 2 1 | 22 43 1 1 | 84 43 | (-) 5712 | -0.005344 |
| 1 1 2 1 | 23 43 1 1 | 85 43 | (+) 5713 | -0.008481 |
| 1 1 2 1 | 23 43 1 1 | 85 43 | (-) 5713 | 0.009946 |
| 1 1 2 1 | 24 43 1 1 | 86 43 | (+) 5714 | 0.008890 |
| 1 1 2 1 | 24 43 1 1 | 86 43 | (-) 5714 | -0.010526 |
| 1 1 2 1 | 25 43 1 1 | 87 43 | (+) 5715 | -0.010937 |
| 1 1 2 1 | 25 43 1 1 | 87 43 | (-) 5715 | 0.012839 |
| 1 1 2 1 | 28 43 1 1 | 90 43 | (+) 5718 | 0.011472 |
| 1 1 2 1 | 28 43 1 1 | 90 43 | (-) 5718 | -0.013916 |
| 1 1 2 1 | 29 43 1 1 | 91 43 | (+) 5719 | 0.007040 |
| 1 1 2 1 | 29 43 1 1 | 91 43 | (-) 5719 | -0.008268 |
| 1 1 2 1 | 31 43 1 1 | 93 43 | (+) 5721 | 0.008001 |
| 1 1 2 1 | 31 43 1 1 | 93 43 | (-) 5721 | -0.009614 |
| 1 1 2 1 | 34 43 1 1 | 96 43 | (+) 5724 | 0.004940 |
| 1 1 2 1 | 34 43 1 1 | 96 43 | (-) 5724 | -0.005969 |
| 1 1 2 1 | 36 43 1 1 | 98 43 | (+) 5726 | 0.005261 |
| 1 1 2 1 | 36 43 1 1 | 98 43 | (-) 5726 | -0.006848 |
| 1 1 2 1 | 37 44 1 1 | 99 44 | (-) 5861 | 0.006370 |
| 4 1 3 1 | 10 1 1 1 | 128 1 | (-) 128 | -0.005344 |
| 4 1 3 1 | 2 41 1 1 | 120 41 | (-) 5480 | -0.010329 |
| 4 1 3 1 | 12 44 1 1 | 130 44 | (+) 5892 | -0.005096 |
| 4 1 3 1 | 12 44 1 1 | 130 44 | (-) 5892 | 0.006216 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.198472
Printed all double excitations greater than 0.004936
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.4189 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5342 %
Double Excitation Contribution (+/-): 0.3676 % / 1.0982 %
||T1||/||T2|| : 8.1989
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 | | -0.224470 |
| 1 2 | 2 1 | 64 | | 0.794529 |
| 1 2 | 4 1 | 66 | | -0.399382 |
| 1 2 | 7 1 | 69 | | -0.261304 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 31 27 1 2 | 93 83 | (-) 11081 | 0.026257 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9540
Printed all single excitations greater than 0.198529
Printed all double excitations greater than 0.024214
*******************************************************************************
--------------------------
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 0.3049878629 8.2991419172
2 0.3541359294 9.6365288381
3 0.3856600205 10.4943429922
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.879544857301426
@@ 3 2 -106.830396790794595
@@ 3 3 -106.798872699718459
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2991 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4087 %
Double Excitation Contribution : 4.5913 %
||T1||/||T2|| : 4.5585
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 | | 0.763151 |
| 1 3 | 3 1 | 81 | | 0.495574 |
| 1 3 | 6 1 | 84 | | -0.203498 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 47 2 2 | 51 103 | 13719 | 0.046508 |
| 3 1 1 1 | 23 47 2 2 | 54 103 | 13722 | -0.050146 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9349
Printed all single excitations greater than 0.195355
Printed all double excitations greater than 0.042855
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6365 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6051 %
Double Excitation Contribution : 4.3949 %
||T1||/||T2|| : 4.6641
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 | | 0.766475 |
| 3 1 | 2 2 | 33 | | -0.520947 |
| 3 1 | 3 2 | 34 | | 0.219647 |
| 3 1 | 4 2 | 35 | | -0.200094 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 42 2 1 | 50 42 | 5544 | -0.042282 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.195556
Printed all double excitations greater than 0.041928
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.4943 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5817 %
Double Excitation Contribution : 4.4183 %
||T1||/||T2|| : 4.6511
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 | | 0.811982 |
| 1 3 | 4 1 | 82 | | -0.378706 |
| 1 3 | 7 1 | 85 | | -0.239545 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 48 1 2 | 63 104 | 13865 | -0.043193 |
| 1 1 3 1 | 12 48 1 2 | 90 104 | 13892 | -0.042404 |
| 1 1 3 1 | 13 48 1 2 | 91 104 | 13893 | 0.044165 |
| 1 1 3 1 | 16 48 1 2 | 94 104 | 13896 | -0.054883 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9321
Printed all single excitations greater than 0.195532
Printed all double excitations greater than 0.042040
*******************************************************************************
--------------------------
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 0.3014315297 8.2023691680
2 0.3519299749 9.5765017614
3 0.3828875773 10.4189009763
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.883101190503552
@@ 3 2 -106.832602745340921
@@ 3 3 -106.801645142872999
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2024 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5256 %
Double Excitation Contribution (+/-): 0.3642 % / 1.1102 %
||T1||/||T2|| : 8.1745
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 | | 0.758930 |
| 1 3 | 2 1 | 80 | | 0.200941 |
| 1 3 | 3 1 | 81 | | 0.502488 |
| 1 3 | 6 1 | 84 | | -0.208772 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | 0.024414 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9555
Printed all single excitations greater than 0.198520
Printed all double excitations greater than 0.024285
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5765 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4775 %
Double Excitation Contribution (+/-): 0.4377 % / 1.0848 %
||T1||/||T2|| : 8.0425
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 | | 0.762266 |
| 3 1 | 2 2 | 33 | | -0.537565 |
| 3 1 | 3 2 | 34 | | 0.233007 |
| 3 1 | 4 2 | 35 | | -0.217516 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 25 2 1 1 | 25 2 | (-) 159 | -0.005344 |
| 3 1 1 1 | 10 41 2 1 | 41 41 | (-) 5401 | -0.005563 |
| 3 1 1 1 | 11 41 2 1 | 42 41 | (+) 5402 | -0.005083 |
| 3 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | 0.007629 |
| 3 1 1 1 | 16 41 2 1 | 47 41 | (-) 5407 | 0.005707 |
| 3 1 1 1 | 17 41 2 1 | 48 41 | (+) 5408 | 0.006482 |
| 3 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | -0.009377 |
| 3 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | 0.009038 |
| 3 1 1 1 | 28 41 2 1 | 59 41 | (+) 5419 | 0.005105 |
| 3 1 1 1 | 31 41 2 1 | 62 41 | (+) 5422 | -0.005131 |
| 3 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.007627 |
| 3 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | -0.013773 |
| 3 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.015621 |
| 3 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | -0.017298 |
| 3 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.020666 |
| 3 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | 0.010585 |
| 3 1 1 1 | 21 42 1 1 | 21 42 | (-) 5515 | -0.005781 |
| 3 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | 0.013816 |
| 3 1 1 1 | 25 42 1 1 | 25 42 | (-) 5519 | 0.008570 |
| 3 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | 0.009783 |
| 3 1 1 1 | 29 42 1 1 | 29 42 | (-) 5523 | 0.005842 |
| 3 1 1 1 | 30 42 1 1 | 30 42 | (-) 5524 | -0.006819 |
| 3 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.006839 |
| 3 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | 0.007389 |
| 3 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | -0.013355 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | -0.011782 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.015536 |
| 3 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | 0.013228 |
| 3 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | -0.017273 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.017166 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.020816 |
| 3 1 1 1 | 20 42 2 1 | 51 42 | (+) 5545 | -0.008587 |
| 3 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | 0.010602 |
| 3 1 1 1 | 21 42 2 1 | 52 42 | (+) 5546 | 0.005295 |
| 3 1 1 1 | 21 42 2 1 | 52 42 | (-) 5546 | -0.005740 |
| 3 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | -0.011591 |
| 3 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | 0.013882 |
| 3 1 1 1 | 25 42 2 1 | 56 42 | (+) 5550 | -0.007158 |
| 3 1 1 1 | 25 42 2 1 | 56 42 | (-) 5550 | 0.008612 |
| 3 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | -0.007598 |
| 3 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | 0.009834 |
| 3 1 1 1 | 29 42 2 1 | 60 42 | (+) 5554 | -0.005600 |
| 3 1 1 1 | 29 42 2 1 | 60 42 | (-) 5554 | 0.005838 |
| 3 1 1 1 | 30 42 2 1 | 61 42 | (+) 5555 | 0.005128 |
| 3 1 1 1 | 30 42 2 1 | 61 42 | (-) 5555 | -0.006829 |
| 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.010564 |
| 3 1 1 1 | 6 43 1 1 | 6 43 | (-) 5634 | 0.005617 |
| 3 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.012826 |
| 3 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | -0.011164 |
| 3 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | 0.007005 |
| 3 1 1 1 | 18 43 1 1 | 18 43 | (-) 5646 | -0.008425 |
| 3 1 1 1 | 26 43 1 1 | 26 43 | (-) 5654 | 0.006847 |
| 3 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | -0.005344 |
| 3 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.009946 |
| 3 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | -0.010526 |
| 3 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | 0.012839 |
| 3 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.013916 |
| 3 1 1 1 | 29 43 2 1 | 60 43 | (-) 5688 | -0.008268 |
| 3 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | -0.009614 |
| 3 1 1 1 | 18 44 2 1 | 49 44 | (-) 5811 | 0.005668 |
| 3 1 1 1 | 2 46 1 1 | 2 46 | (-) 6032 | 0.005504 |
| 3 1 1 1 | 2 46 2 1 | 33 46 | (-) 6063 | 0.005324 |
| 4 1 2 1 | 3 41 1 1 | 65 41 | (-) 5425 | -0.006319 |
| 4 1 2 1 | 3 43 1 1 | 65 43 | (-) 5693 | -0.005969 |
| 4 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | -0.006848 |
| 1 1 3 1 | 6 1 1 1 | 84 1 | (-) 84 | -0.005272 |
| 1 1 3 1 | 8 1 1 1 | 86 1 | (-) 86 | 0.005401 |
| 1 1 3 1 | 50 1 1 1 | 128 1 | (-) 128 | -0.005344 |
| 1 1 3 1 | 18 41 1 1 | 96 41 | (-) 5456 | 0.005920 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | -0.015878 |
| 1 1 3 1 | 22 41 1 1 | 100 41 | (-) 5460 | -0.008749 |
| 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | 0.018918 |
| 1 1 3 1 | 28 41 1 1 | 106 41 | (-) 5466 | 0.016238 |
| 1 1 3 1 | 30 41 1 1 | 108 41 | (-) 5468 | -0.011146 |
| 1 1 3 1 | 34 41 1 1 | 112 41 | (-) 5472 | 0.011610 |
| 1 1 3 1 | 35 41 1 1 | 113 41 | (-) 5473 | 0.005881 |
| 1 1 3 1 | 36 41 1 1 | 114 41 | (-) 5474 | 0.006589 |
| 1 1 3 1 | 37 41 1 1 | 115 41 | (-) 5475 | 0.006116 |
| 1 1 3 1 | 40 41 1 1 | 118 41 | (-) 5478 | -0.006232 |
| 1 1 3 1 | 42 41 1 1 | 120 41 | (-) 5480 | -0.010329 |
| 1 1 3 1 | 4 42 1 1 | 82 42 | (-) 5576 | -0.005355 |
| 1 1 3 1 | 10 42 1 1 | 88 42 | (-) 5582 | 0.006575 |
| 1 1 3 1 | 20 42 1 1 | 98 42 | (-) 5592 | -0.006131 |
| 1 1 3 1 | 7 43 1 1 | 85 43 | (-) 5713 | 0.009094 |
| 1 1 3 1 | 8 43 1 1 | 86 43 | (+) 5714 | 0.005893 |
| 1 1 3 1 | 8 43 1 1 | 86 43 | (-) 5714 | -0.010179 |
| 1 1 3 1 | 9 43 1 1 | 87 43 | (+) 5715 | -0.007867 |
| 1 1 3 1 | 9 43 1 1 | 87 43 | (-) 5715 | 0.012814 |
| 1 1 3 1 | 12 43 1 1 | 90 43 | (+) 5718 | 0.011176 |
| 1 1 3 1 | 12 43 1 1 | 90 43 | (-) 5718 | -0.014014 |
| 1 1 3 1 | 13 43 1 1 | 91 43 | (+) 5719 | 0.006542 |
| 1 1 3 1 | 13 43 1 1 | 91 43 | (-) 5719 | -0.008371 |
| 1 1 3 1 | 15 43 1 1 | 93 43 | (+) 5721 | 0.008123 |
| 1 1 3 1 | 15 43 1 1 | 93 43 | (-) 5721 | -0.009715 |
| 1 1 3 1 | 18 43 1 1 | 96 43 | (+) 5724 | 0.005100 |
| 1 1 3 1 | 18 43 1 1 | 96 43 | (-) 5724 | -0.006021 |
| 1 1 3 1 | 20 43 1 1 | 98 43 | (+) 5726 | 0.005470 |
| 1 1 3 1 | 20 43 1 1 | 98 43 | (-) 5726 | -0.006891 |
| 1 1 3 1 | 21 44 1 1 | 99 44 | (-) 5861 | 0.006216 |
| 1 1 3 1 | 52 44 1 1 | 130 44 | (-) 5892 | 0.006370 |
| 4 2 1 1 | 2 16 1 2 | 2 47 | (+) 27642 | 0.017284 |
| 4 2 1 1 | 3 16 1 2 | 3 47 | (+) 27643 | 0.008787 |
| 4 2 1 1 | 4 16 1 2 | 4 47 | (+) 27644 | -0.005376 |
| 4 2 1 1 | 5 16 1 2 | 5 47 | (+) 27645 | 0.011507 |
| 4 2 1 1 | 8 16 1 2 | 8 47 | (+) 27648 | 0.007065 |
| 4 2 1 1 | 10 16 1 2 | 10 47 | (+) 27650 | 0.007471 |
| 4 2 1 1 | 12 16 1 2 | 12 47 | (+) 27652 | 0.005550 |
| 4 2 1 1 | 13 16 1 2 | 13 47 | (+) 27653 | -0.005031 |
| 3 2 2 1 | 5 17 1 2 | 37 48 | (+) 27771 | 0.008481 |
| 3 2 2 1 | 6 17 1 2 | 38 48 | (+) 27772 | -0.008890 |
| 3 2 2 1 | 7 17 1 2 | 39 48 | (+) 27773 | 0.010937 |
| 3 2 2 1 | 10 17 1 2 | 42 48 | (+) 27776 | -0.011472 |
| 3 2 2 1 | 11 17 1 2 | 43 48 | (+) 27777 | -0.007040 |
| 3 2 2 1 | 13 17 1 2 | 45 48 | (+) 27779 | -0.008001 |
| 3 2 2 1 | 16 17 1 2 | 48 48 | (+) 27782 | -0.004940 |
| 3 2 2 1 | 18 17 1 2 | 50 48 | (+) 27784 | -0.005261 |
| 2 2 3 1 | 27 15 1 2 | 90 46 | (+) 27636 | 0.006628 |
| 2 2 3 1 | 28 15 1 2 | 91 46 | (+) 27637 | -0.011892 |
| 2 2 3 1 | 29 15 1 2 | 92 46 | (+) 27638 | 0.013457 |
| 2 2 3 1 | 30 15 1 2 | 93 46 | (+) 27639 | -0.014710 |
| 2 2 3 1 | 19 18 1 2 | 82 49 | (+) 27910 | 0.005096 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.198472
Printed all double excitations greater than 0.004936
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.4189 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5342 %
Double Excitation Contribution (+/-): 0.3676 % / 1.0982 %
||T1||/||T2|| : 8.1989
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 | | -0.224470 |
| 1 3 | 2 1 | 80 | | 0.794529 |
| 1 3 | 4 1 | 82 | | -0.399382 |
| 1 3 | 7 1 | 85 | | -0.261304 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 16 48 1 2 | 94 104 | (-) 13896 | 0.026257 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9540
Printed all single excitations greater than 0.198529
Printed all double excitations greater than 0.024214
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 34406
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3725764350 10.1383205192
2 0.3739685267 10.1762012624
3 0.4452084472 12.1147381105
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.811956285260877
@@ 4 2 -106.810564193519696
@@ 4 3 -106.739324273010723
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1383 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4429 %
Double Excitation Contribution : 4.5571 %
||T1||/||T2|| : 4.5764
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 | | 0.543346 |
| 2 3 | 2 1 | 65 | | -0.367987 |
| 3 2 | 1 1 | 33 | | 0.543345 |
| 3 2 | 2 1 | 34 | | -0.367986 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 13 1 1 1 | 91 1 | 91 | 0.010218 |
| 1 2 3 1 | 49 1 1 1 | 127 1 | 127 | -0.010144 |
| 3 1 1 2 | 1 9 1 1 | 1 71 | 9381 | -0.010144 |
| 3 1 1 2 | 1 45 1 1 | 1 107 | 14205 | -0.010218 |
| 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | -0.010273 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.012645 |
| 4 1 1 1 | 6 5 1 2 | 6 61 | 23602 | -0.011716 |
| 4 1 1 1 | 14 5 1 2 | 14 61 | 23610 | 0.011696 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.011132 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.018264 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.018633 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.022401 |
| 4 1 1 1 | 16 9 1 2 | 16 65 | 23988 | 0.008560 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | -0.010253 |
| 4 1 1 1 | 2 11 1 2 | 2 67 | 24162 | -0.009378 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | 0.012620 |
| 3 1 2 1 | 14 4 1 2 | 46 60 | 23548 | -0.010217 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.014442 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.025027 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.027707 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.031214 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.035936 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | -0.019578 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.012269 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.024763 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | -0.015008 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.015028 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.012759 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.023617 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | 0.014436 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.016654 |
| 3 1 2 1 | 7 7 1 2 | 39 63 | 23823 | 0.010087 |
| 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | 0.010092 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.010221 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.016028 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.015498 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.018958 |
| 3 1 2 1 | 18 9 1 2 | 50 65 | 24022 | -0.008751 |
| 3 1 2 1 | 1 11 1 2 | 33 67 | 24193 | -0.008598 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.018324 |
| 2 1 3 1 | 25 4 1 2 | 88 60 | 23590 | 0.009892 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | -0.020305 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | -0.017491 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.012501 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.020996 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.022913 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.025293 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.028883 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | -0.015097 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.009434 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.019178 |
| 2 1 3 1 | 21 5 1 2 | 84 61 | 23680 | -0.011588 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | -0.011892 |
| 2 1 3 1 | 25 5 1 2 | 88 61 | 23684 | -0.009694 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | -0.011296 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | 0.012947 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | 0.011411 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.018973 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | 0.011779 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.013057 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.018324 |
| 4 2 1 2 | 14 6 2 1 | 30 118 | 28984 | 0.009892 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.014442 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.025027 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.027707 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.031214 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.035937 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | -0.019578 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.012269 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.024763 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | -0.015008 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | -0.015028 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.012760 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | -0.011296 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | 0.012947 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.011411 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.018264 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | 0.018633 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.022401 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.023617 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | 0.014436 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | 0.016654 |
| 4 2 1 2 | 12 9 1 1 | 12 121 | 29248 | 0.010087 |
| 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | 0.010092 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | -0.020305 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.017491 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.012645 |
| 3 2 2 2 | 10 6 1 1 | 42 118 | 28996 | -0.011716 |
| 3 2 2 2 | 18 6 1 1 | 50 118 | 29004 | 0.011696 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.010221 |
| 3 2 2 2 | 23 10 1 1 | 55 122 | 29385 | -0.008751 |
| 3 2 2 2 | 6 12 1 1 | 38 124 | 29556 | -0.008598 |
| 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | -0.010273 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | 0.012620 |
| 2 2 3 2 | 19 5 1 1 | 82 117 | 28942 | -0.010217 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.012501 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.020996 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.022914 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.025293 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.028883 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | -0.015097 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.009434 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.019178 |
| 2 2 3 2 | 26 6 1 1 | 89 118 | 29043 | -0.011588 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | -0.011892 |
| 2 2 3 2 | 30 6 1 1 | 93 118 | 29047 | -0.009694 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.016028 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | 0.015498 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.018958 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.018973 |
| 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | 0.011779 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | 0.013057 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | 0.011132 |
| 2 2 3 2 | 20 10 1 1 | 83 122 | 29413 | 0.008560 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | -0.010253 |
| 2 2 3 2 | 6 12 1 1 | 69 124 | 29587 | -0.009378 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9456
Printed all single excitations greater than 0.195390
Printed all double excitations greater than 0.008539
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.1762 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6576 %
Double Excitation Contribution : 4.3424 %
||T1||/||T2|| : 4.6935
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 | | -0.546089 |
| 2 3 | 2 1 | 65 | | 0.366105 |
| 3 2 | 1 1 | 33 | | 0.546086 |
| 3 2 | 2 1 | 34 | | -0.366103 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 13 1 1 1 | 91 1 | 91 | 0.010287 |
| 1 2 3 1 | 49 1 1 1 | 127 1 | 127 | -0.010287 |
| 3 1 1 2 | 1 9 1 1 | 1 71 | 9381 | 0.010288 |
| 3 1 1 2 | 1 45 1 1 | 1 107 | 14205 | 0.010288 |
| 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | -0.010291 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.012711 |
| 4 1 1 1 | 6 5 1 2 | 6 61 | 23602 | -0.011776 |
| 4 1 1 1 | 14 5 1 2 | 14 61 | 23610 | 0.011754 |
| 4 1 1 1 | 6 6 2 2 | 22 62 | 23712 | -0.008416 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.015471 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.017273 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.021237 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | -0.009639 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | 0.012666 |
| 3 1 2 1 | 14 4 1 2 | 46 60 | 23548 | -0.010262 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.012388 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.023692 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.027182 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.030766 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.035862 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | -0.019481 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.012319 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.024757 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | -0.015009 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.015030 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.012783 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.023024 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | 0.014053 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.016348 |
| 3 1 2 1 | 7 7 1 2 | 39 63 | 23823 | 0.009908 |
| 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | 0.009915 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.009875 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.015471 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.015160 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.018521 |
| 3 1 2 1 | 18 9 1 2 | 50 65 | 24022 | -0.008493 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.018434 |
| 2 1 3 1 | 25 4 1 2 | 88 60 | 23590 | 0.009946 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | -0.020416 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | -0.017581 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.012388 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.020867 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.022865 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.025273 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.028979 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | -0.015160 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.009514 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.019283 |
| 2 1 3 1 | 21 5 1 2 | 84 61 | 23680 | -0.011664 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | -0.011986 |
| 2 1 3 1 | 25 5 1 2 | 88 61 | 23684 | -0.009765 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | -0.011269 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | 0.012897 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | 0.011359 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.018808 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | 0.011682 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.013000 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.018434 |
| 4 2 1 2 | 14 6 2 1 | 30 118 | 28984 | -0.009946 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | 0.012388 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | -0.023692 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.027182 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | -0.030766 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | 0.035862 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | 0.019481 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | -0.012319 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.024757 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | 0.015009 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.015030 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | 0.012783 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | 0.011269 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | -0.012897 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | -0.011359 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | 0.015471 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.017274 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.021237 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.023024 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | -0.014053 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.016348 |
| 4 2 1 2 | 12 9 1 1 | 12 121 | 29248 | -0.009908 |
| 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | -0.009916 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | 0.020416 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | 0.017581 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | -0.012711 |
| 3 2 2 2 | 10 6 1 1 | 42 118 | 28996 | 0.011776 |
| 3 2 2 2 | 18 6 1 1 | 50 118 | 29004 | -0.011754 |
| 3 2 2 2 | 26 7 1 1 | 58 119 | 29106 | 0.008416 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.009875 |
| 3 2 2 2 | 23 10 1 1 | 55 122 | 29385 | 0.008493 |
| 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | 0.010291 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | -0.012667 |
| 2 2 3 2 | 19 5 1 1 | 82 117 | 28942 | 0.010262 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | 0.012388 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | -0.020867 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.022865 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | -0.025273 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | 0.028980 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | 0.015160 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | -0.009514 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.019283 |
| 2 2 3 2 | 26 6 1 1 | 89 118 | 29043 | 0.011664 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | 0.011986 |
| 2 2 3 2 | 30 6 1 1 | 93 118 | 29047 | 0.009765 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | 0.015471 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.015160 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.018521 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.018808 |
| 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | -0.011682 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.013000 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | 0.009639 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9465
Printed all single excitations greater than 0.195609
Printed all double excitations greater than 0.008335
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.1147 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5384 %
Double Excitation Contribution : 4.4616 %
||T1||/||T2|| : 4.6275
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 | | 0.402028 |
| 2 3 | 2 1 | 65 | | 0.518841 |
| 2 3 | 4 1 | 67 | | 0.203764 |
| 3 2 | 1 1 | 33 | | 0.402031 |
| 3 2 | 2 1 | 34 | | 0.518844 |
| 3 2 | 4 1 | 36 | | 0.203765 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 13 2 1 1 | 91 2 | 225 | 0.009797 |
| 1 2 3 1 | 49 2 1 1 | 127 2 | 261 | -0.009691 |
| 3 1 1 2 | 2 9 1 1 | 2 71 | 9382 | -0.009691 |
| 3 1 1 2 | 2 45 1 1 | 2 107 | 14206 | -0.009797 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.010500 |
| 4 1 1 1 | 14 5 1 2 | 14 61 | 23610 | 0.009283 |
| 4 1 1 1 | 16 6 1 2 | 16 62 | 23706 | -0.009774 |
| 4 1 1 1 | 6 6 2 2 | 22 62 | 23712 | 0.012050 |
| 4 1 1 1 | 16 6 2 2 | 32 62 | 23722 | -0.009607 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | -0.011194 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | 0.025337 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.025641 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.030924 |
| 4 1 1 1 | 1 11 1 2 | 1 67 | 24161 | -0.009142 |
| 4 1 1 1 | 2 11 1 2 | 2 67 | 24162 | 0.013719 |
| 4 1 1 1 | 5 11 1 2 | 5 67 | 24165 | -0.012133 |
| 4 1 1 1 | 6 11 1 2 | 6 67 | 24166 | -0.009140 |
| 4 1 1 1 | 8 11 1 2 | 8 67 | 24168 | -0.009123 |
| 4 1 1 1 | 15 11 2 2 | 31 67 | 24191 | 0.011486 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | 0.009410 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.010638 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.016539 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.020748 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.021650 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.027179 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | -0.013459 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.010133 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.018457 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | -0.011199 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.011229 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.010013 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.033772 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | -0.019582 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | 0.011051 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | -0.023685 |
| 3 1 2 1 | 7 7 1 2 | 39 63 | 23823 | -0.014338 |
| 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | -0.014329 |
| 3 1 2 1 | 11 7 1 2 | 43 63 | 23827 | -0.011923 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | -0.008707 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | 0.021886 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.020830 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.025646 |
| 3 1 2 1 | 1 11 1 2 | 33 67 | 24193 | 0.012370 |
| 3 1 2 1 | 4 11 1 2 | 36 67 | 24196 | -0.009548 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.014583 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | -0.015765 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | -0.013380 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.009115 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.012897 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.017103 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.016649 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.021773 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | -0.009795 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.014145 |
| 2 1 3 1 | 21 5 1 2 | 84 61 | 23680 | -0.008570 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | -0.008811 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | 0.016901 |
| 2 1 3 1 | 11 6 1 2 | 74 62 | 23764 | 0.009022 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | -0.018978 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.016603 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | 0.011391 |
| 2 1 3 1 | 23 6 1 2 | 86 62 | 23776 | -0.011514 |
| 2 1 3 1 | 31 6 1 2 | 94 62 | 23784 | 0.010910 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.026916 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | -0.015613 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | -0.018438 |
| 2 1 3 1 | 7 7 1 2 | 70 63 | 23854 | -0.011106 |
| 2 1 3 1 | 9 7 1 2 | 72 63 | 23856 | -0.011345 |
| 2 1 3 1 | 11 7 1 2 | 74 63 | 23858 | -0.009008 |
| 2 1 3 1 | 31 10 1 2 | 94 66 | 24160 | 0.012072 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.014583 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.010638 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.016538 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.020748 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.021650 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.027179 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | -0.013459 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.010133 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.018457 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | -0.011199 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | -0.011229 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.010013 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | 0.016901 |
| 4 2 1 2 | 16 8 1 1 | 16 120 | 29158 | 0.009022 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | -0.018978 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | -0.016603 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | 0.011391 |
| 4 2 1 2 | 12 8 2 1 | 28 120 | 29170 | -0.011514 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | 0.025337 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.025640 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.030923 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.033772 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | -0.019582 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | 0.011051 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.023684 |
| 4 2 1 2 | 12 9 1 1 | 12 121 | 29248 | -0.014338 |
| 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | -0.014329 |
| 4 2 1 2 | 16 9 1 1 | 16 121 | 29252 | -0.011923 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | -0.015765 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.013380 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.010500 |
| 3 2 2 2 | 18 6 1 1 | 50 118 | 29004 | 0.009283 |
| 3 2 2 2 | 20 7 1 1 | 52 119 | 29100 | -0.009774 |
| 3 2 2 2 | 26 7 1 1 | 58 119 | 29106 | 0.012050 |
| 3 2 2 2 | 4 8 1 1 | 36 120 | 29178 | 0.010910 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.008707 |
| 3 2 2 2 | 4 12 1 1 | 36 124 | 29554 | 0.011486 |
| 3 2 2 2 | 6 12 1 1 | 38 124 | 29556 | 0.012370 |
| 3 2 2 2 | 9 12 1 1 | 41 124 | 29559 | -0.009548 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | 0.009410 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.009115 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.012897 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.017103 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.016649 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.021772 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | -0.009794 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.014145 |
| 2 2 3 2 | 26 6 1 1 | 89 118 | 29043 | -0.008570 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | -0.008811 |
| 2 2 3 2 | 5 7 1 1 | 68 119 | 29116 | -0.009607 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | 0.021886 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.020830 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.025646 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.026916 |
| 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | -0.015613 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.018438 |
| 2 2 3 2 | 12 8 1 1 | 75 120 | 29217 | -0.011105 |
| 2 2 3 2 | 14 8 1 1 | 77 120 | 29219 | -0.011345 |
| 2 2 3 2 | 16 8 1 1 | 79 120 | 29221 | -0.009008 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.011194 |
| 2 2 3 2 | 4 12 1 1 | 67 124 | 29585 | 0.012072 |
| 2 2 3 2 | 5 12 1 1 | 68 124 | 29586 | -0.009142 |
| 2 2 3 2 | 6 12 1 1 | 69 124 | 29587 | 0.013719 |
| 2 2 3 2 | 9 12 1 1 | 72 124 | 29590 | -0.012133 |
| 2 2 3 2 | 10 12 1 1 | 73 124 | 29591 | -0.009140 |
| 2 2 3 2 | 12 12 1 1 | 75 124 | 29593 | -0.009123 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.195487
Printed all double excitations greater than 0.008449
*******************************************************************************
--------------------------
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 0.3688269692 10.0362923669
2 0.3734588095 10.1623311529
3 0.4435131460 12.0686066174
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.815705750978992
@@ 4 2 -106.811073910681941
@@ 4 3 -106.741019574236518
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0363 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6177 %
Double Excitation Contribution (+/-): 0.3173 % / 1.0649 %
||T1||/||T2|| : 8.4465
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 | | 0.534172 |
| 2 3 | 2 1 | 65 | | -0.383926 |
| 3 2 | 1 1 | 33 | | 0.534156 |
| 3 2 | 2 1 | 34 | | -0.383899 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 13 1 1 1 | 91 1 | (-) 91 | -0.004957 |
| 1 2 3 1 | 49 1 1 1 | 127 1 | (-) 127 | 0.005023 |
| 3 1 1 2 | 1 9 1 1 | 1 71 | (-) 9381 | -0.005023 |
| 3 1 1 2 | 1 45 1 1 | 1 107 | (-) 14205 | -0.004957 |
| 4 1 1 1 | 14 4 2 2 | 30 60 | (-) 23532 | 0.005039 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.005121 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.006214 |
| 4 1 1 1 | 6 5 1 2 | 6 61 | (+) 23602 | -0.005016 |
| 4 1 1 1 | 6 5 1 2 | 6 61 | (-) 23602 | 0.005777 |
| 4 1 1 1 | 14 5 1 2 | 14 61 | (+) 23610 | 0.004793 |
| 4 1 1 1 | 14 5 1 2 | 14 61 | (-) 23610 | -0.005748 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.007917 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.008980 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.010983 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | 0.005407 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | -0.006201 |
| 3 1 2 1 | 14 4 1 2 | 46 60 | (-) 23548 | 0.005023 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.005994 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.011488 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.013226 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.015008 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.017542 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | 0.009559 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.006034 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.012145 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | 0.007372 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | 0.007395 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | 0.006272 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.012106 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | -0.007369 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.008631 |
| 3 1 2 1 | 7 7 1 2 | 39 63 | (-) 23823 | -0.005260 |
| 3 1 2 1 | 9 7 1 2 | 41 63 | (-) 23825 | -0.005296 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.006418 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.007168 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | -0.005519 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.009060 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | 0.007761 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | -0.009032 |
| 2 1 3 1 | 25 4 1 2 | 88 60 | (-) 23590 | -0.004867 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | -0.008560 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.010002 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | -0.007346 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | 0.008612 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.004796 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.005104 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.009340 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.008110 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.010789 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.009141 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.012029 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.011616 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.014041 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | (+) 23675 | -0.005836 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | (-) 23675 | 0.007333 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.007688 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.009379 |
| 2 1 3 1 | 21 5 1 2 | 84 61 | (-) 23680 | 0.005679 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | (+) 23682 | -0.004895 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | (-) 23682 | 0.005839 |
| 2 1 3 1 | 25 5 1 2 | 88 61 | (-) 23684 | 0.004756 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | -0.005074 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | 0.005955 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | 0.005782 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | -0.006808 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | 0.005069 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | -0.005992 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.007618 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.009608 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | (-) 23849 | -0.005943 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | 0.005454 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.006715 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | 0.007761 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.009032 |
| 4 2 1 2 | 14 6 2 1 | 30 118 | (-) 28984 | -0.004867 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.005994 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.011489 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.013226 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.015008 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.017542 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | 0.009559 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.006034 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.012145 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | 0.007372 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | 0.007395 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | 0.006272 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | -0.005074 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | 0.005955 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | 0.005783 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | -0.006809 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | 0.005069 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.005992 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.007918 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | -0.008981 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.010984 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.012107 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | -0.007369 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | -0.008632 |
| 4 2 1 2 | 12 9 1 1 | 12 121 | (-) 29248 | -0.005261 |
| 4 2 1 2 | 14 9 1 1 | 14 121 | (-) 29250 | -0.005296 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | -0.008561 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | 0.010002 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.007346 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.008612 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.005121 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.006214 |
| 3 2 2 2 | 10 6 1 1 | 42 118 | (+) 28996 | -0.005016 |
| 3 2 2 2 | 10 6 1 1 | 42 118 | (-) 28996 | 0.005777 |
| 3 2 2 2 | 18 6 1 1 | 50 118 | (+) 29004 | 0.004793 |
| 3 2 2 2 | 18 6 1 1 | 50 118 | (-) 29004 | -0.005748 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.005104 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.008109 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.009141 |
| 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | 0.005519 |
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | 0.007689 |
| 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | -0.005455 |
| 2 2 3 2 | 3 5 1 1 | 66 117 | (-) 28926 | 0.005039 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | -0.006201 |
| 2 2 3 2 | 19 5 1 1 | 82 117 | (-) 28942 | 0.005023 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.004797 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.009340 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.010790 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.012029 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.014041 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | (-) 29038 | 0.007333 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.009379 |
| 2 2 3 2 | 26 6 1 1 | 89 118 | (-) 29043 | 0.005679 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | (-) 29045 | 0.005839 |
| 2 2 3 2 | 30 6 1 1 | 93 118 | (-) 29047 | 0.004756 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.006418 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | -0.007168 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.009061 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.009609 |
| 2 2 3 2 | 7 8 1 1 | 70 120 | (-) 29212 | -0.005943 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | -0.006715 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | 0.005409 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.011616 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.007618 |
| 2 2 3 2 | 10 19 1 1 | 73 131 | (+) 30249 | 0.005836 |
| 2 3 3 3 | 6 1 1 1 | 69 144 | (+) 31467 | 0.004895 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9352
Printed all single excitations greater than 0.198613
Printed all double excitations greater than 0.004703
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.1623 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5419 %
Double Excitation Contribution (+/-): 0.3317 % / 1.1264 %
||T1||/||T2|| : 8.2208
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 | | -0.552244 |
| 2 3 | 2 1 | 65 | | 0.372842 |
| 3 2 | 1 1 | 33 | | 0.552319 |
| 3 2 | 2 1 | 34 | | -0.372889 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 13 1 1 1 | 91 1 | (-) 91 | -0.005151 |
| 1 2 3 1 | 49 1 1 1 | 127 1 | (-) 127 | 0.005151 |
| 3 1 1 2 | 1 9 1 1 | 1 71 | (-) 9381 | 0.005150 |
| 3 1 1 2 | 1 45 1 1 | 1 107 | (-) 14205 | 0.005150 |
| 4 1 1 1 | 14 4 2 2 | 30 60 | (-) 23532 | 0.005223 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.005301 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.006426 |
| 4 1 1 1 | 6 5 1 2 | 6 61 | (+) 23602 | -0.005168 |
| 4 1 1 1 | 6 5 1 2 | 6 61 | (-) 23602 | 0.005956 |
| 4 1 1 1 | 14 5 1 2 | 14 61 | (+) 23610 | 0.004957 |
| 4 1 1 1 | 14 5 1 2 | 14 61 | (-) 23610 | -0.005943 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | -0.005509 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.009053 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.009348 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.011208 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | 0.005166 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | -0.006412 |
| 3 1 2 1 | 14 4 1 2 | 46 60 | (-) 23548 | 0.005188 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.007269 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.012626 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.014024 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.015815 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.018258 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | 0.009956 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.006254 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.012605 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | 0.007646 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | 0.007665 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | 0.006502 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.011963 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | -0.007307 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.008465 |
| 3 1 2 1 | 7 7 1 2 | 39 63 | (-) 23823 | -0.005149 |
| 3 1 2 1 | 9 7 1 2 | 41 63 | (-) 23825 | -0.005176 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.006462 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.007063 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | -0.005692 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.008979 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | 0.008006 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | -0.009324 |
| 2 1 3 1 | 25 4 1 2 | 88 60 | (-) 23590 | -0.005029 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | -0.008830 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.010327 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | -0.007582 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | 0.008892 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.005039 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.005537 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.009776 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.008656 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.011241 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.009730 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.012487 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.012299 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.014523 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | (+) 23675 | -0.006153 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | (-) 23675 | 0.007550 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.008088 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.009664 |
| 2 1 3 1 | 21 5 1 2 | 84 61 | (+) 23680 | -0.004907 |
| 2 1 3 1 | 21 5 1 2 | 84 61 | (-) 23680 | 0.005843 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | (+) 23682 | -0.005156 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | (-) 23682 | 0.005996 |
| 2 1 3 1 | 25 5 1 2 | 88 61 | (-) 23684 | 0.004900 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | -0.004865 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | 0.005737 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | 0.005561 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | -0.006575 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | 0.004893 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | -0.005791 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.007737 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.009324 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | (-) 23849 | -0.005779 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | 0.005510 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.006481 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | -0.008005 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | 0.009323 |
| 4 2 1 2 | 14 6 2 1 | 30 118 | (-) 28984 | 0.005029 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | -0.007269 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | 0.012625 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.014022 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | 0.015813 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.018256 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | -0.009954 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | 0.006253 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.012603 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | -0.007645 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | -0.007664 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | -0.006501 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | 0.004864 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | -0.005737 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | -0.005560 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | 0.006574 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | -0.004893 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.005790 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | -0.009053 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.009347 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.011207 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.011962 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | 0.007306 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.008464 |
| 4 2 1 2 | 12 9 1 1 | 12 121 | (-) 29248 | 0.005148 |
| 4 2 1 2 | 14 9 1 1 | 14 121 | (-) 29250 | 0.005176 |
| 4 2 1 2 | 3 29 1 1 | 3 141 | (+) 31119 | -0.004906 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | 0.008829 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | -0.010325 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | 0.007581 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | -0.008891 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.005301 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.006426 |
| 3 2 2 2 | 10 6 1 1 | 42 118 | (+) 28996 | 0.005167 |
| 3 2 2 2 | 10 6 1 1 | 42 118 | (-) 28996 | -0.005956 |
| 3 2 2 2 | 18 6 1 1 | 50 118 | (+) 29004 | -0.004956 |
| 3 2 2 2 | 18 6 1 1 | 50 118 | (-) 29004 | 0.005942 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | 0.005536 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.008655 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | 0.009728 |
| 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | -0.005692 |
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.008087 |
| 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | 0.005509 |
| 2 2 3 2 | 3 5 1 1 | 66 117 | (-) 28926 | -0.005222 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | 0.006411 |
| 2 2 3 2 | 19 5 1 1 | 82 117 | (-) 28942 | -0.005188 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | -0.005039 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | 0.009774 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.011239 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | 0.012485 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.014521 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | (-) 29038 | -0.007549 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.009663 |
| 2 2 3 2 | 26 6 1 1 | 89 118 | (-) 29043 | -0.005842 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | (-) 29045 | -0.005995 |
| 2 2 3 2 | 30 6 1 1 | 93 118 | (-) 29047 | -0.004899 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | -0.006461 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.007062 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.008978 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.009322 |
| 2 2 3 2 | 7 8 1 1 | 70 120 | (-) 29212 | 0.005779 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.006481 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.005509 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | -0.005166 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.012297 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.007736 |
| 2 2 3 2 | 10 19 1 1 | 73 131 | (+) 30249 | -0.006152 |
| 2 3 3 3 | 6 1 1 1 | 69 144 | (+) 31467 | -0.005155 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9476
Printed all single excitations greater than 0.198537
Printed all double excitations greater than 0.004830
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.0686 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5280 %
Double Excitation Contribution (+/-): 0.3644 % / 1.1076 %
||T1||/||T2|| : 8.1814
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 | | 0.431739 |
| 2 3 | 2 1 | 65 | | 0.504142 |
| 2 3 | 4 1 | 67 | | 0.211870 |
| 3 2 | 1 1 | 33 | | 0.432199 |
| 3 2 | 2 1 | 34 | | 0.504846 |
| 3 2 | 4 1 | 36 | | 0.212113 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.005601 |
| 4 1 1 1 | 14 5 1 2 | 14 61 | (-) 23610 | -0.004968 |
| 4 1 1 1 | 6 6 2 2 | 22 62 | (-) 23712 | -0.005855 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | 0.006960 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | -0.010311 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.012507 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.014097 |
| 4 1 1 1 | 2 11 1 2 | 2 67 | (-) 24162 | -0.005770 |
| 4 1 1 1 | 5 11 1 2 | 5 67 | (-) 24165 | 0.006178 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | -0.005062 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.004879 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.010011 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.011112 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.012176 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.014648 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | 0.007386 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.005384 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.009952 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | 0.006026 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | 0.006029 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | 0.005364 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.016319 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | 0.009289 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | -0.005431 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | 0.011444 |
| 3 1 2 1 | 7 7 1 2 | 39 63 | (-) 23823 | 0.006960 |
| 3 1 2 1 | 9 7 1 2 | 41 63 | (-) 23825 | 0.006985 |
| 3 1 2 1 | 11 7 1 2 | 43 63 | (-) 23827 | 0.005794 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | 0.006146 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | -0.008178 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | -0.008692 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.010181 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | 0.006650 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.011357 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | 0.006762 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | -0.007781 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | -0.007257 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.008434 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | -0.006152 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | 0.007172 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.011161 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.008308 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.008017 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.009148 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.009676 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.009609 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.010215 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.011762 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | (-) 23675 | 0.005459 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.006343 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.007655 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | 0.007112 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | -0.008269 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | -0.007900 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | 0.009261 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | -0.006851 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.008091 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | -0.005553 |
| 2 1 3 1 | 23 6 1 2 | 86 62 | (+) 23776 | -0.004875 |
| 2 1 3 1 | 23 6 1 2 | 86 62 | (-) 23776 | 0.005613 |
| 2 1 3 1 | 31 6 1 2 | 94 62 | (-) 23784 | -0.005312 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.010671 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.012949 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | (+) 23849 | -0.005491 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | (-) 23849 | 0.007316 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | -0.007197 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | 0.008870 |
| 2 1 3 1 | 7 7 1 2 | 70 63 | (-) 23854 | 0.005373 |
| 2 1 3 1 | 9 7 1 2 | 72 63 | (-) 23856 | 0.005515 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | 0.006754 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.007772 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.004874 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.009998 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.011102 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.012165 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.014631 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | 0.007379 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.005379 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.009943 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | 0.006021 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | 0.006023 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | 0.005358 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | 0.007101 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | -0.008257 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | -0.007888 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | 0.009249 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | -0.006841 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.008080 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | -0.005546 |
| 4 2 1 2 | 12 8 2 1 | 28 120 | (+) 29170 | -0.004869 |
| 4 2 1 2 | 12 8 2 1 | 28 120 | (-) 29170 | 0.005606 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | -0.010291 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.012490 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.014076 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.016295 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | 0.009275 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | -0.005423 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.011428 |
| 4 2 1 2 | 12 9 1 1 | 12 121 | (-) 29248 | 0.006951 |
| 4 2 1 2 | 14 9 1 1 | 14 121 | (-) 29250 | 0.006976 |
| 4 2 1 2 | 16 9 1 1 | 16 121 | (-) 29252 | 0.005787 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | -0.007248 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | 0.008425 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.006145 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.007165 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.005595 |
| 3 2 2 2 | 18 6 1 1 | 50 118 | (-) 29004 | -0.004963 |
| 3 2 2 2 | 26 7 1 1 | 58 119 | (-) 29106 | -0.005846 |
| 3 2 2 2 | 4 8 1 1 | 36 120 | (-) 29178 | -0.005305 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.011146 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | 0.006137 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.008010 |
| 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.008676 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.009665 |
| 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | -0.006639 |
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | 0.006336 |
| 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | 0.007187 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | -0.005057 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.008298 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.009138 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.009600 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.011750 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | (-) 29038 | 0.005454 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.007646 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | -0.008166 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.010165 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.011339 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.012929 |
| 2 2 3 2 | 7 8 1 1 | 70 120 | (-) 29212 | 0.007305 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.008858 |
| 2 2 3 2 | 12 8 1 1 | 75 120 | (-) 29217 | 0.005365 |
| 2 2 3 2 | 14 8 1 1 | 77 120 | (-) 29219 | 0.005508 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.006955 |
| 2 2 3 2 | 6 12 1 1 | 69 124 | (-) 29587 | -0.005762 |
| 2 2 3 2 | 9 12 1 1 | 72 124 | (-) 29590 | 0.006172 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.010204 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.010654 |
| 2 2 3 2 | 11 19 1 1 | 74 131 | (+) 30250 | 0.005482 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.198523
Printed all double excitations greater than 0.004853
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 : -107.1845327202172200
Iter. 1: Coupled cluster CC3 energy : -107.1941255268946094
Iter. 2: Coupled cluster CC3 energy : -107.1936560120186499
Iter. 3: Coupled cluster CC3 energy : -107.1937463826437380
Iter. 4: Coupled cluster CC3 energy : -107.1937980251516507
Iter. 5: Coupled cluster CC3 energy : -107.1937999021053542
Iter. 6: Coupled cluster CC3 energy : -107.1937957198430809
Iter. 7: Coupled cluster CC3 energy : -107.1937961123724534
Iter. 8: Coupled cluster CC3 energy : -107.1937964355728212
Iter. 9: Coupled cluster CC3 energy : -107.1937963426003222
Iter. 10: Coupled cluster CC3 energy : -107.1937963719447851
Iter. 11: Coupled cluster CC3 energy : -107.1937963734357737
CC3 energy converged to within 0.10D-07 is -107.193796373436
Final 2-norm of the CC vector function: 5.33056863D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.8899035376
Total RSTAR energy: -107.1845327202
Total CC3 energy: -107.1937963734
+--------------------------------------------+
! 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= 0.372576
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2811003819 7.6491304937
2 0.3631608646 9.8821098168
3 0.3723045165 10.1309212410
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.912695991526348
@@ 1 2 -106.830635508830582
@@ 1 3 -106.821491856957806
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6491 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8152 %
Double Excitation Contribution : 8.1848 %
||T1||/||T2|| : 3.3493
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 | | 0.743205 |
| 1 1 | 3 2 | 59 | | 0.493571 |
| 1 1 | 6 2 | 62 | | -0.208766 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 4 1 1 2 | 116 57 | 6727 | 0.058568 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | 10788 | 0.058568 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9200
Printed all single excitations greater than 0.191640
Printed all double excitations greater than 0.057218
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8821 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1281 %
Double Excitation Contribution : 7.8719 %
||T1||/||T2|| : 3.4210
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 | | -0.793491 |
| 1 1 | 4 2 | 60 | | 0.368763 |
| 1 1 | 7 2 | 63 | | 0.237851 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 7 2 2 2 | 63 58 | 2011 | -0.061249 |
| 1 1 1 1 | 13 2 2 2 | 69 58 | 2404 | 0.056370 |
| 2 1 2 1 | 7 2 1 2 | 119 58 | 7079 | 0.061678 |
| 3 1 3 1 | 7 2 1 2 | 150 58 | 11233 | 0.061678 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9147
Printed all single excitations greater than 0.191967
Printed all double excitations greater than 0.056114
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.1309 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9587 %
Double Excitation Contribution : 7.0413 %
||T1||/||T2|| : 3.6334
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 | | 0.535604 |
| 2 2 | 2 1 | 114 | | -0.363816 |
| 3 3 | 1 1 | 144 | | -0.535604 |
| 3 3 | 2 1 | 145 | | 0.363816 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 8 1 1 | 113 8 | 6336 | -0.012218 |
| 2 1 2 1 | 1 14 1 1 | 113 14 | 6342 | 0.014127 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | 6391 | 0.030474 |
| 2 1 2 1 | 2 7 1 2 | 114 63 | 6504 | -0.018309 |
| 2 1 2 1 | 1 10 1 2 | 113 66 | 6394 | 0.014391 |
| 2 1 2 1 | 1 13 1 2 | 113 69 | 6397 | -0.028188 |
| 2 1 2 1 | 2 13 1 2 | 114 69 | 6510 | 0.017585 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | 6400 | -0.021733 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | 6513 | 0.013982 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | 6402 | 0.015271 |
| 2 1 2 1 | 1 22 1 2 | 113 78 | 6406 | -0.013466 |
| 2 1 2 1 | 1 30 1 2 | 113 86 | 6414 | 0.011522 |
| 3 1 3 1 | 1 8 1 1 | 144 8 | 10304 | 0.012218 |
| 3 1 3 1 | 1 14 1 1 | 144 14 | 10310 | -0.014127 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | 10359 | -0.030474 |
| 3 1 3 1 | 2 7 1 2 | 145 63 | 10503 | 0.018309 |
| 3 1 3 1 | 1 10 1 2 | 144 66 | 10362 | -0.014391 |
| 3 1 3 1 | 1 13 1 2 | 144 69 | 10365 | 0.028188 |
| 3 1 3 1 | 2 13 1 2 | 145 69 | 10509 | -0.017585 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | 10368 | 0.021733 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | 10512 | -0.013982 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | 10370 | -0.015271 |
| 3 1 3 1 | 1 22 1 2 | 144 78 | 10374 | 0.013466 |
| 3 1 3 1 | 1 30 1 2 | 144 86 | 10382 | -0.011522 |
| 2 2 2 2 | 1 1 1 1 | 113 113 | 6441 | -0.020817 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | 0.049904 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.044283 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | 6783 | 0.047101 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | 7134 | -0.045875 |
| 2 2 2 2 | 8 1 1 1 | 120 113 | 7253 | -0.024954 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | 7373 | 0.014063 |
| 2 2 2 2 | 10 1 1 1 | 122 113 | 7494 | -0.027900 |
| 2 2 2 2 | 13 1 1 1 | 125 113 | 7863 | -0.016183 |
| 2 2 2 2 | 15 1 1 1 | 127 113 | 8114 | -0.015659 |
| 2 2 2 2 | 17 1 1 1 | 129 113 | 8369 | -0.012393 |
| 2 2 2 2 | 2 2 1 1 | 114 114 | 6555 | -0.024288 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | 6669 | 0.033679 |
| 2 2 2 2 | 4 2 1 1 | 116 114 | 6784 | -0.037770 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | 7135 | 0.030284 |
| 2 2 2 2 | 8 2 1 1 | 120 114 | 7254 | 0.019267 |
| 2 2 2 2 | 10 2 1 1 | 122 114 | 7495 | 0.018830 |
| 2 2 2 2 | 13 2 1 1 | 125 114 | 7864 | 0.010877 |
| 2 2 2 2 | 4 3 1 1 | 116 115 | 6785 | 0.017531 |
| 2 2 2 2 | 7 3 1 1 | 119 115 | 7136 | -0.013765 |
| 2 2 2 2 | 4 4 1 1 | 116 116 | 6786 | -0.010794 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | 10553 | 0.020347 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | 10698 | -0.030265 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | 10844 | 0.033008 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | 11288 | -0.037275 |
| 3 2 3 2 | 8 1 1 1 | 151 113 | 11438 | -0.019029 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | 11589 | 0.011336 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | 11741 | -0.021983 |
| 3 2 3 2 | 13 1 1 1 | 156 113 | 12203 | -0.012695 |
| 3 2 3 2 | 15 1 1 1 | 158 113 | 12516 | -0.012575 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | 10410 | -0.020347 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | 10699 | 0.014383 |
| 3 2 3 2 | 4 2 1 1 | 147 114 | 10845 | -0.018213 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | 11289 | 0.023046 |
| 3 2 3 2 | 8 2 1 1 | 151 114 | 11439 | 0.013425 |
| 3 2 3 2 | 10 2 1 1 | 153 114 | 11742 | 0.014671 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | 10411 | 0.030265 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | 10555 | -0.014383 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | 10412 | -0.033008 |
| 3 2 3 2 | 2 4 1 1 | 145 116 | 10556 | 0.018213 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | 10415 | 0.037275 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | 10559 | -0.023046 |
| 3 2 3 2 | 1 8 1 1 | 144 120 | 10416 | 0.019029 |
| 3 2 3 2 | 2 8 1 1 | 145 120 | 10560 | -0.013425 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | 10417 | -0.011336 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | 10418 | 0.021983 |
| 3 2 3 2 | 2 10 1 1 | 145 122 | 10562 | -0.014671 |
| 3 2 3 2 | 1 13 1 1 | 144 125 | 10421 | 0.012695 |
| 3 2 3 2 | 1 15 1 1 | 144 127 | 10423 | 0.012575 |
| 3 3 3 3 | 1 1 1 1 | 144 144 | 10440 | 0.020817 |
| 3 3 3 3 | 2 1 1 1 | 145 144 | 10584 | -0.049904 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | 0.044283 |
| 3 3 3 3 | 4 1 1 1 | 147 144 | 10875 | -0.047101 |
| 3 3 3 3 | 7 1 1 1 | 150 144 | 11319 | 0.045875 |
| 3 3 3 3 | 8 1 1 1 | 151 144 | 11469 | 0.024954 |
| 3 3 3 3 | 9 1 1 1 | 152 144 | 11620 | -0.014063 |
| 3 3 3 3 | 10 1 1 1 | 153 144 | 11772 | 0.027900 |
| 3 3 3 3 | 13 1 1 1 | 156 144 | 12234 | 0.016183 |
| 3 3 3 3 | 15 1 1 1 | 158 144 | 12547 | 0.015659 |
| 3 3 3 3 | 17 1 1 1 | 160 144 | 12864 | 0.012393 |
| 3 3 3 3 | 2 2 1 1 | 145 145 | 10585 | 0.024288 |
| 3 3 3 3 | 3 2 1 1 | 146 145 | 10730 | -0.033679 |
| 3 3 3 3 | 4 2 1 1 | 147 145 | 10876 | 0.037770 |
| 3 3 3 3 | 7 2 1 1 | 150 145 | 11320 | -0.030284 |
| 3 3 3 3 | 8 2 1 1 | 151 145 | 11470 | -0.019267 |
| 3 3 3 3 | 10 2 1 1 | 153 145 | 11773 | -0.018830 |
| 3 3 3 3 | 13 2 1 1 | 156 145 | 12235 | -0.010877 |
| 3 3 3 3 | 4 3 1 1 | 147 146 | 10877 | -0.017531 |
| 3 3 3 3 | 7 3 1 1 | 150 146 | 11321 | 0.013765 |
| 3 3 3 3 | 4 4 1 1 | 147 147 | 10878 | 0.010794 |
| 1 2 2 1 | 29 1 1 1 | 91 1 | 19321 | 0.010721 |
| 4 2 3 1 | 9 1 1 1 | 127 1 | 23227 | -0.010808 |
| 4 3 2 1 | 9 1 1 1 | 71 1 | 26756 | 0.010808 |
| 1 3 3 1 | 29 1 1 1 | 107 1 | 29942 | 0.010721 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9457
Printed all single excitations greater than 0.192830
Printed all double excitations greater than 0.010614
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= 0.372305
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.281100 7.649111
2 0.363160 9.882088
3 0.372304 10.130905
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -106.821492436344428
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6491 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8152 %
Double Excitation Contribution : 8.1848 %
||T1||/||T2|| : 3.3493
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 | | 0.743205 |
| 1 1 | 3 2 | 59 | | 0.493571 |
| 1 1 | 6 2 | 62 | | -0.208766 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 4 1 1 2 | 116 57 | 6727 | 0.058568 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | 10788 | 0.058568 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9200
Printed all single excitations greater than 0.191640
Printed all double excitations greater than 0.057218
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8821 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1281 %
Double Excitation Contribution : 7.8719 %
||T1||/||T2|| : 3.4210
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 | | -0.793491 |
| 1 1 | 4 2 | 60 | | 0.368763 |
| 1 1 | 7 2 | 63 | | 0.237851 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 7 2 2 2 | 63 58 | 2011 | -0.061249 |
| 1 1 1 1 | 13 2 2 2 | 69 58 | 2404 | 0.056370 |
| 2 1 2 1 | 7 2 1 2 | 119 58 | 7079 | 0.061678 |
| 3 1 3 1 | 7 2 1 2 | 150 58 | 11233 | 0.061678 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9147
Printed all single excitations greater than 0.191967
Printed all double excitations greater than 0.056114
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.1309 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9587 %
Double Excitation Contribution : 7.0413 %
||T1||/||T2|| : 3.6334
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 | | 0.535604 |
| 2 2 | 2 1 | 114 | | -0.363816 |
| 3 3 | 1 1 | 144 | | -0.535604 |
| 3 3 | 2 1 | 145 | | 0.363816 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 8 1 1 | 113 8 | 6336 | -0.012218 |
| 2 1 2 1 | 1 14 1 1 | 113 14 | 6342 | 0.014127 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | 6391 | 0.030474 |
| 2 1 2 1 | 2 7 1 2 | 114 63 | 6504 | -0.018309 |
| 2 1 2 1 | 1 10 1 2 | 113 66 | 6394 | 0.014391 |
| 2 1 2 1 | 1 13 1 2 | 113 69 | 6397 | -0.028188 |
| 2 1 2 1 | 2 13 1 2 | 114 69 | 6510 | 0.017585 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | 6400 | -0.021733 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | 6513 | 0.013982 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | 6402 | 0.015271 |
| 2 1 2 1 | 1 22 1 2 | 113 78 | 6406 | -0.013466 |
| 2 1 2 1 | 1 30 1 2 | 113 86 | 6414 | 0.011522 |
| 3 1 3 1 | 1 8 1 1 | 144 8 | 10304 | 0.012218 |
| 3 1 3 1 | 1 14 1 1 | 144 14 | 10310 | -0.014127 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | 10359 | -0.030474 |
| 3 1 3 1 | 2 7 1 2 | 145 63 | 10503 | 0.018309 |
| 3 1 3 1 | 1 10 1 2 | 144 66 | 10362 | -0.014391 |
| 3 1 3 1 | 1 13 1 2 | 144 69 | 10365 | 0.028188 |
| 3 1 3 1 | 2 13 1 2 | 145 69 | 10509 | -0.017585 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | 10368 | 0.021733 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | 10512 | -0.013982 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | 10370 | -0.015271 |
| 3 1 3 1 | 1 22 1 2 | 144 78 | 10374 | 0.013466 |
| 3 1 3 1 | 1 30 1 2 | 144 86 | 10382 | -0.011522 |
| 2 2 2 2 | 1 1 1 1 | 113 113 | 6441 | -0.020817 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | 0.049904 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.044283 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | 6783 | 0.047101 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | 7134 | -0.045875 |
| 2 2 2 2 | 8 1 1 1 | 120 113 | 7253 | -0.024954 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | 7373 | 0.014063 |
| 2 2 2 2 | 10 1 1 1 | 122 113 | 7494 | -0.027900 |
| 2 2 2 2 | 13 1 1 1 | 125 113 | 7863 | -0.016183 |
| 2 2 2 2 | 15 1 1 1 | 127 113 | 8114 | -0.015659 |
| 2 2 2 2 | 17 1 1 1 | 129 113 | 8369 | -0.012393 |
| 2 2 2 2 | 2 2 1 1 | 114 114 | 6555 | -0.024288 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | 6669 | 0.033679 |
| 2 2 2 2 | 4 2 1 1 | 116 114 | 6784 | -0.037770 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | 7135 | 0.030284 |
| 2 2 2 2 | 8 2 1 1 | 120 114 | 7254 | 0.019267 |
| 2 2 2 2 | 10 2 1 1 | 122 114 | 7495 | 0.018830 |
| 2 2 2 2 | 13 2 1 1 | 125 114 | 7864 | 0.010877 |
| 2 2 2 2 | 4 3 1 1 | 116 115 | 6785 | 0.017531 |
| 2 2 2 2 | 7 3 1 1 | 119 115 | 7136 | -0.013765 |
| 2 2 2 2 | 4 4 1 1 | 116 116 | 6786 | -0.010794 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | 10553 | 0.020347 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | 10698 | -0.030265 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | 10844 | 0.033008 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | 11288 | -0.037275 |
| 3 2 3 2 | 8 1 1 1 | 151 113 | 11438 | -0.019029 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | 11589 | 0.011336 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | 11741 | -0.021983 |
| 3 2 3 2 | 13 1 1 1 | 156 113 | 12203 | -0.012695 |
| 3 2 3 2 | 15 1 1 1 | 158 113 | 12516 | -0.012575 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | 10410 | -0.020347 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | 10699 | 0.014383 |
| 3 2 3 2 | 4 2 1 1 | 147 114 | 10845 | -0.018213 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | 11289 | 0.023046 |
| 3 2 3 2 | 8 2 1 1 | 151 114 | 11439 | 0.013425 |
| 3 2 3 2 | 10 2 1 1 | 153 114 | 11742 | 0.014671 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | 10411 | 0.030265 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | 10555 | -0.014383 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | 10412 | -0.033008 |
| 3 2 3 2 | 2 4 1 1 | 145 116 | 10556 | 0.018213 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | 10415 | 0.037275 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | 10559 | -0.023046 |
| 3 2 3 2 | 1 8 1 1 | 144 120 | 10416 | 0.019029 |
| 3 2 3 2 | 2 8 1 1 | 145 120 | 10560 | -0.013425 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | 10417 | -0.011336 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | 10418 | 0.021983 |
| 3 2 3 2 | 2 10 1 1 | 145 122 | 10562 | -0.014671 |
| 3 2 3 2 | 1 13 1 1 | 144 125 | 10421 | 0.012695 |
| 3 2 3 2 | 1 15 1 1 | 144 127 | 10423 | 0.012575 |
| 3 3 3 3 | 1 1 1 1 | 144 144 | 10440 | 0.020817 |
| 3 3 3 3 | 2 1 1 1 | 145 144 | 10584 | -0.049904 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | 0.044283 |
| 3 3 3 3 | 4 1 1 1 | 147 144 | 10875 | -0.047101 |
| 3 3 3 3 | 7 1 1 1 | 150 144 | 11319 | 0.045875 |
| 3 3 3 3 | 8 1 1 1 | 151 144 | 11469 | 0.024954 |
| 3 3 3 3 | 9 1 1 1 | 152 144 | 11620 | -0.014063 |
| 3 3 3 3 | 10 1 1 1 | 153 144 | 11772 | 0.027900 |
| 3 3 3 3 | 13 1 1 1 | 156 144 | 12234 | 0.016183 |
| 3 3 3 3 | 15 1 1 1 | 158 144 | 12547 | 0.015659 |
| 3 3 3 3 | 17 1 1 1 | 160 144 | 12864 | 0.012393 |
| 3 3 3 3 | 2 2 1 1 | 145 145 | 10585 | 0.024288 |
| 3 3 3 3 | 3 2 1 1 | 146 145 | 10730 | -0.033679 |
| 3 3 3 3 | 4 2 1 1 | 147 145 | 10876 | 0.037770 |
| 3 3 3 3 | 7 2 1 1 | 150 145 | 11320 | -0.030284 |
| 3 3 3 3 | 8 2 1 1 | 151 145 | 11470 | -0.019267 |
| 3 3 3 3 | 10 2 1 1 | 153 145 | 11773 | -0.018830 |
| 3 3 3 3 | 13 2 1 1 | 156 145 | 12235 | -0.010877 |
| 3 3 3 3 | 4 3 1 1 | 147 146 | 10877 | -0.017531 |
| 3 3 3 3 | 7 3 1 1 | 150 146 | 11321 | 0.013765 |
| 3 3 3 3 | 4 4 1 1 | 147 147 | 10878 | 0.010794 |
| 1 2 2 1 | 29 1 1 1 | 91 1 | 19321 | 0.010721 |
| 4 2 3 1 | 9 1 1 1 | 127 1 | 23227 | -0.010808 |
| 4 3 2 1 | 9 1 1 1 | 71 1 | 26756 | 0.010808 |
| 1 3 3 1 | 29 1 1 1 | 107 1 | 29942 | 0.010721 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9457
Printed all single excitations greater than 0.192830
Printed all double excitations greater than 0.010614
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= 0.363160
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.281111 7.649419
2 0.363167 9.882269
Converged root to diff. -0.000007 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -106.830629647528099
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6494 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8424 %
Double Excitation Contribution : 8.1576 %
||T1||/||T2|| : 3.3554
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 | | 0.743315 |
| 1 1 | 3 2 | 59 | | 0.493628 |
| 1 1 | 6 2 | 62 | | -0.208767 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 4 1 1 2 | 116 57 | 6727 | 0.058425 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | 10788 | 0.058425 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9201
Printed all single excitations greater than 0.191669
Printed all double excitations greater than 0.057123
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8823 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1525 %
Double Excitation Contribution : 7.8475 %
||T1||/||T2|| : 3.4268
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 | | -0.793602 |
| 1 1 | 4 2 | 60 | | 0.368784 |
| 1 1 | 7 2 | 63 | | 0.237854 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 7 2 2 2 | 63 58 | 2011 | -0.061095 |
| 1 1 1 1 | 13 2 2 2 | 69 58 | 2404 | 0.056294 |
| 2 1 2 1 | 7 2 1 2 | 119 58 | 7079 | 0.061591 |
| 3 1 3 1 | 7 2 1 2 | 150 58 | 11233 | 0.061591 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9148
Printed all single excitations greater than 0.191992
Printed all double excitations greater than 0.056027
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.281111
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.281219 7.652365
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.281219
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.281220 7.652373
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -106.912576839618225
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6524 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0613 %
Double Excitation Contribution : 7.9387 %
||T1||/||T2|| : 3.4054
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 | | 0.744122 |
| 1 1 | 3 2 | 59 | | 0.494151 |
| 1 1 | 6 2 | 62 | | -0.208989 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 4 1 1 2 | 116 57 | 6727 | 0.057244 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | 10788 | 0.057244 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9209
Printed all single excitations greater than 0.191897
Printed all double excitations greater than 0.056351
--------------------------
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= 0.363695
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2795304517 7.6064105196
2 0.3592125406 9.7746704556
3 0.3639889280 9.9046425682
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.914265921733772
@@ 1 2 -106.834583832824379
@@ 1 3 -106.829807445426098
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6064 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7960 %
Double Excitation Contribution (+/-): 1.0913 % / 2.1127 %
||T1||/||T2|| : 5.4965
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 | | 0.755602 |
| 1 1 | 3 2 | 59 | | 0.506226 |
| 1 1 | 6 2 | 62 | | -0.213190 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 14 1 2 1 | 70 1 | (+) 2416 | -0.007829 |
| 1 1 1 1 | 1 8 2 1 | 57 8 | (-) 1604 | 0.009516 |
| 1 1 1 1 | 1 14 2 1 | 57 14 | (-) 1610 | -0.010982 |
| 1 1 1 1 | 3 14 2 1 | 59 14 | (-) 1725 | -0.007384 |
| 1 1 1 1 | 1 24 2 1 | 57 24 | (-) 1620 | 0.009342 |
| 1 1 1 1 | 2 1 2 2 | 58 57 | (-) 1710 | -0.007234 |
| 1 1 1 1 | 6 1 2 2 | 62 57 | (-) 1948 | -0.010355 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | 0.024602 |
| 1 1 1 1 | 10 1 2 2 | 66 57 | (-) 2202 | 0.012044 |
| 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | -0.025604 |
| 1 1 1 1 | 16 1 2 2 | 72 57 | (-) 2613 | -0.020067 |
| 1 1 1 1 | 18 1 2 2 | 74 57 | (-) 2758 | 0.012145 |
| 1 1 1 1 | 22 1 2 2 | 78 57 | (-) 3060 | -0.014134 |
| 1 1 1 1 | 25 1 2 2 | 81 57 | (-) 3297 | -0.007654 |
| 1 1 1 1 | 30 1 2 2 | 86 57 | (-) 3712 | 0.009881 |
| 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | 0.015595 |
| 1 1 1 1 | 10 3 2 2 | 66 59 | (-) 2204 | 0.007558 |
| 1 1 1 1 | 13 3 2 2 | 69 59 | (-) 2405 | -0.016603 |
| 1 1 1 1 | 16 3 2 2 | 72 59 | (-) 2615 | -0.013236 |
| 1 1 1 1 | 18 3 2 2 | 74 59 | (-) 2760 | 0.007388 |
| 1 1 1 1 | 22 3 2 2 | 78 59 | (-) 3062 | -0.009809 |
| 1 1 1 1 | 7 6 2 2 | 63 62 | (-) 2015 | -0.007627 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (+) 6385 | -0.013252 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | -0.014980 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | (+) 6498 | 0.022917 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | 0.026123 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | -0.023346 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | -0.026109 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | (+) 6727 | 0.026156 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | (-) 6727 | 0.029958 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | (+) 7078 | -0.024439 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | (-) 7078 | -0.028574 |
| 2 1 2 1 | 8 1 1 2 | 120 57 | (+) 7197 | -0.014463 |
| 2 1 2 1 | 8 1 1 2 | 120 57 | (-) 7197 | -0.016666 |
| 2 1 2 1 | 10 1 1 2 | 122 57 | (+) 7438 | -0.014251 |
| 2 1 2 1 | 10 1 1 2 | 122 57 | (-) 7438 | -0.016840 |
| 2 1 2 1 | 13 1 1 2 | 125 57 | (+) 7807 | -0.008226 |
| 2 1 2 1 | 13 1 1 2 | 125 57 | (-) 7807 | -0.009888 |
| 2 1 2 1 | 15 1 1 2 | 127 57 | (+) 8058 | -0.008331 |
| 2 1 2 1 | 15 1 1 2 | 127 57 | (-) 8058 | -0.010940 |
| 2 1 2 1 | 1 3 1 2 | 113 59 | (+) 6387 | -0.008246 |
| 2 1 2 1 | 1 3 1 2 | 113 59 | (-) 6387 | -0.009812 |
| 2 1 2 1 | 2 3 1 2 | 114 59 | (+) 6500 | 0.014596 |
| 2 1 2 1 | 2 3 1 2 | 114 59 | (-) 6500 | 0.017426 |
| 2 1 2 1 | 3 3 1 2 | 115 59 | (+) 6614 | -0.014568 |
| 2 1 2 1 | 3 3 1 2 | 115 59 | (-) 6614 | -0.016727 |
| 2 1 2 1 | 4 3 1 2 | 116 59 | (+) 6729 | 0.017377 |
| 2 1 2 1 | 4 3 1 2 | 116 59 | (-) 6729 | 0.020468 |
| 2 1 2 1 | 7 3 1 2 | 119 59 | (+) 7080 | -0.015408 |
| 2 1 2 1 | 7 3 1 2 | 119 59 | (-) 7080 | -0.018411 |
| 2 1 2 1 | 8 3 1 2 | 120 59 | (+) 7199 | -0.010408 |
| 2 1 2 1 | 8 3 1 2 | 120 59 | (-) 7199 | -0.012003 |
| 2 1 2 1 | 10 3 1 2 | 122 59 | (+) 7440 | -0.009489 |
| 2 1 2 1 | 10 3 1 2 | 122 59 | (-) 7440 | -0.011304 |
| 2 1 2 1 | 15 3 1 2 | 127 59 | (-) 8060 | -0.007420 |
| 2 1 2 1 | 2 6 1 2 | 114 62 | (-) 6503 | -0.007350 |
| 2 1 2 1 | 4 6 1 2 | 116 62 | (+) 6732 | -0.007396 |
| 2 1 2 1 | 4 6 1 2 | 116 62 | (-) 6732 | -0.009192 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (+) 10353 | -0.013252 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | -0.014980 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | (+) 10497 | 0.022917 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | 0.026123 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | -0.023346 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | -0.026109 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | (+) 10788 | 0.026156 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | (-) 10788 | 0.029958 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | (+) 11232 | -0.024439 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | (-) 11232 | -0.028574 |
| 3 1 3 1 | 8 1 1 2 | 151 57 | (+) 11382 | -0.014463 |
| 3 1 3 1 | 8 1 1 2 | 151 57 | (-) 11382 | -0.016666 |
| 3 1 3 1 | 10 1 1 2 | 153 57 | (+) 11685 | -0.014251 |
| 3 1 3 1 | 10 1 1 2 | 153 57 | (-) 11685 | -0.016840 |
| 3 1 3 1 | 13 1 1 2 | 156 57 | (+) 12147 | -0.008226 |
| 3 1 3 1 | 13 1 1 2 | 156 57 | (-) 12147 | -0.009888 |
| 3 1 3 1 | 15 1 1 2 | 158 57 | (+) 12460 | -0.008331 |
| 3 1 3 1 | 15 1 1 2 | 158 57 | (-) 12460 | -0.010940 |
| 3 1 3 1 | 1 3 1 2 | 144 59 | (+) 10355 | -0.008246 |
| 3 1 3 1 | 1 3 1 2 | 144 59 | (-) 10355 | -0.009812 |
| 3 1 3 1 | 2 3 1 2 | 145 59 | (+) 10499 | 0.014596 |
| 3 1 3 1 | 2 3 1 2 | 145 59 | (-) 10499 | 0.017426 |
| 3 1 3 1 | 3 3 1 2 | 146 59 | (+) 10644 | -0.014568 |
| 3 1 3 1 | 3 3 1 2 | 146 59 | (-) 10644 | -0.016727 |
| 3 1 3 1 | 4 3 1 2 | 147 59 | (+) 10790 | 0.017377 |
| 3 1 3 1 | 4 3 1 2 | 147 59 | (-) 10790 | 0.020468 |
| 3 1 3 1 | 7 3 1 2 | 150 59 | (+) 11234 | -0.015408 |
| 3 1 3 1 | 7 3 1 2 | 150 59 | (-) 11234 | -0.018411 |
| 3 1 3 1 | 8 3 1 2 | 151 59 | (+) 11384 | -0.010408 |
| 3 1 3 1 | 8 3 1 2 | 151 59 | (-) 11384 | -0.012003 |
| 3 1 3 1 | 10 3 1 2 | 153 59 | (+) 11687 | -0.009489 |
| 3 1 3 1 | 10 3 1 2 | 153 59 | (-) 11687 | -0.011304 |
| 3 1 3 1 | 15 3 1 2 | 158 59 | (-) 12462 | -0.007420 |
| 3 1 3 1 | 2 6 1 2 | 145 62 | (-) 10502 | -0.007350 |
| 3 1 3 1 | 4 6 1 2 | 147 62 | (+) 10793 | -0.007396 |
| 3 1 3 1 | 4 6 1 2 | 147 62 | (-) 10793 | -0.009192 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9472
Printed all single excitations greater than 0.196770
Printed all double excitations greater than 0.007160
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7747 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1292 %
Double Excitation Contribution (+/-): 1.0667 % / 1.8040 %
||T1||/||T2|| : 5.8167
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 | | -0.744430 |
| 1 1 | 4 2 | 60 | | 0.357706 |
| 1 1 | 7 2 | 63 | | 0.267992 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 14 2 2 1 | 70 2 | (+) 2417 | 0.007525 |
| 1 1 1 1 | 2 8 2 1 | 58 8 | (-) 1661 | -0.009039 |
| 1 1 1 1 | 2 14 2 1 | 58 14 | (-) 1667 | 0.010493 |
| 1 1 1 1 | 2 24 2 1 | 58 24 | (-) 1677 | -0.009439 |
| 1 1 1 1 | 6 2 2 2 | 62 58 | (-) 1949 | 0.008111 |
| 1 1 1 1 | 7 2 2 2 | 63 58 | (-) 2011 | -0.023146 |
| 1 1 1 1 | 10 2 2 2 | 66 58 | (-) 2203 | -0.012615 |
| 1 1 1 1 | 13 2 2 2 | 69 58 | (-) 2404 | 0.025503 |
| 1 1 1 1 | 16 2 2 2 | 72 58 | (-) 2614 | 0.019821 |
| 1 1 1 1 | 18 2 2 2 | 74 58 | (-) 2759 | -0.013984 |
| 1 1 1 1 | 22 2 2 2 | 78 58 | (-) 3061 | 0.012760 |
| 1 1 1 1 | 24 2 2 2 | 80 58 | (-) 3218 | 0.007523 |
| 1 1 1 1 | 30 2 2 2 | 86 58 | (-) 3713 | -0.010442 |
| 1 1 1 1 | 7 4 2 2 | 63 60 | (-) 2013 | 0.010825 |
| 1 1 1 1 | 13 4 2 2 | 69 60 | (-) 2406 | -0.011663 |
| 1 1 1 1 | 16 4 2 2 | 72 60 | (-) 2616 | -0.009174 |
| 1 1 1 1 | 13 7 2 2 | 69 63 | (-) 2409 | -0.007411 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | (-) 6727 | 0.007191 |
| 2 1 2 1 | 1 2 1 2 | 113 58 | (+) 6386 | 0.014237 |
| 2 1 2 1 | 1 2 1 2 | 113 58 | (-) 6386 | 0.012366 |
| 2 1 2 1 | 2 2 1 2 | 114 58 | (+) 6499 | -0.022559 |
| 2 1 2 1 | 2 2 1 2 | 114 58 | (-) 6499 | -0.022416 |
| 2 1 2 1 | 3 2 1 2 | 115 58 | (+) 6613 | 0.023605 |
| 2 1 2 1 | 3 2 1 2 | 115 58 | (-) 6613 | 0.025463 |
| 2 1 2 1 | 4 2 1 2 | 116 58 | (+) 6728 | -0.023458 |
| 2 1 2 1 | 4 2 1 2 | 116 58 | (-) 6728 | -0.025623 |
| 2 1 2 1 | 7 2 1 2 | 119 58 | (+) 7079 | 0.025013 |
| 2 1 2 1 | 7 2 1 2 | 119 58 | (-) 7079 | 0.028783 |
| 2 1 2 1 | 8 2 1 2 | 120 58 | (+) 7198 | 0.011189 |
| 2 1 2 1 | 8 2 1 2 | 120 58 | (-) 7198 | 0.013080 |
| 2 1 2 1 | 9 2 1 2 | 121 58 | (+) 7318 | -0.007580 |
| 2 1 2 1 | 9 2 1 2 | 121 58 | (-) 7318 | -0.007969 |
| 2 1 2 1 | 10 2 1 2 | 122 58 | (+) 7439 | 0.013685 |
| 2 1 2 1 | 10 2 1 2 | 122 58 | (-) 7439 | 0.016133 |
| 2 1 2 1 | 13 2 1 2 | 125 58 | (+) 7808 | 0.007847 |
| 2 1 2 1 | 13 2 1 2 | 125 58 | (-) 7808 | 0.009437 |
| 2 1 2 1 | 15 2 1 2 | 127 58 | (+) 8059 | 0.007811 |
| 2 1 2 1 | 15 2 1 2 | 127 58 | (-) 8059 | 0.010352 |
| 2 1 2 1 | 2 4 1 2 | 114 60 | (+) 6501 | 0.009915 |
| 2 1 2 1 | 2 4 1 2 | 114 60 | (-) 6501 | 0.011090 |
| 2 1 2 1 | 3 4 1 2 | 115 60 | (+) 6615 | -0.009187 |
| 2 1 2 1 | 3 4 1 2 | 115 60 | (-) 6615 | -0.011801 |
| 2 1 2 1 | 4 4 1 2 | 116 60 | (+) 6730 | 0.011210 |
| 2 1 2 1 | 4 4 1 2 | 116 60 | (-) 6730 | 0.012638 |
| 2 1 2 1 | 7 4 1 2 | 119 60 | (+) 7081 | -0.010749 |
| 2 1 2 1 | 7 4 1 2 | 119 60 | (-) 7081 | -0.013328 |
| 2 1 2 1 | 8 4 1 2 | 120 60 | (-) 7200 | -0.006788 |
| 2 1 2 1 | 10 4 1 2 | 122 60 | (-) 7441 | -0.007693 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | (+) 6391 | -0.007581 |
| 2 1 2 1 | 2 7 1 2 | 114 63 | (+) 6504 | 0.008590 |
| 2 1 2 1 | 3 7 1 2 | 115 63 | (+) 6618 | -0.007669 |
| 2 1 2 1 | 7 7 1 2 | 119 63 | (+) 7084 | -0.008046 |
| 2 1 2 1 | 7 7 1 2 | 119 63 | (-) 7084 | -0.009327 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | (-) 10788 | 0.007191 |
| 3 1 3 1 | 1 2 1 2 | 144 58 | (+) 10354 | 0.014237 |
| 3 1 3 1 | 1 2 1 2 | 144 58 | (-) 10354 | 0.012366 |
| 3 1 3 1 | 2 2 1 2 | 145 58 | (+) 10498 | -0.022559 |
| 3 1 3 1 | 2 2 1 2 | 145 58 | (-) 10498 | -0.022416 |
| 3 1 3 1 | 3 2 1 2 | 146 58 | (+) 10643 | 0.023605 |
| 3 1 3 1 | 3 2 1 2 | 146 58 | (-) 10643 | 0.025463 |
| 3 1 3 1 | 4 2 1 2 | 147 58 | (+) 10789 | -0.023458 |
| 3 1 3 1 | 4 2 1 2 | 147 58 | (-) 10789 | -0.025623 |
| 3 1 3 1 | 7 2 1 2 | 150 58 | (+) 11233 | 0.025013 |
| 3 1 3 1 | 7 2 1 2 | 150 58 | (-) 11233 | 0.028783 |
| 3 1 3 1 | 8 2 1 2 | 151 58 | (+) 11383 | 0.011189 |
| 3 1 3 1 | 8 2 1 2 | 151 58 | (-) 11383 | 0.013080 |
| 3 1 3 1 | 9 2 1 2 | 152 58 | (+) 11534 | -0.007580 |
| 3 1 3 1 | 9 2 1 2 | 152 58 | (-) 11534 | -0.007969 |
| 3 1 3 1 | 10 2 1 2 | 153 58 | (+) 11686 | 0.013685 |
| 3 1 3 1 | 10 2 1 2 | 153 58 | (-) 11686 | 0.016133 |
| 3 1 3 1 | 13 2 1 2 | 156 58 | (+) 12148 | 0.007847 |
| 3 1 3 1 | 13 2 1 2 | 156 58 | (-) 12148 | 0.009437 |
| 3 1 3 1 | 15 2 1 2 | 158 58 | (+) 12461 | 0.007811 |
| 3 1 3 1 | 15 2 1 2 | 158 58 | (-) 12461 | 0.010352 |
| 3 1 3 1 | 2 4 1 2 | 145 60 | (+) 10500 | 0.009915 |
| 3 1 3 1 | 2 4 1 2 | 145 60 | (-) 10500 | 0.011090 |
| 3 1 3 1 | 3 4 1 2 | 146 60 | (+) 10645 | -0.009187 |
| 3 1 3 1 | 3 4 1 2 | 146 60 | (-) 10645 | -0.011801 |
| 3 1 3 1 | 4 4 1 2 | 147 60 | (+) 10791 | 0.011210 |
| 3 1 3 1 | 4 4 1 2 | 147 60 | (-) 10791 | 0.012638 |
| 3 1 3 1 | 7 4 1 2 | 150 60 | (+) 11235 | -0.010749 |
| 3 1 3 1 | 7 4 1 2 | 150 60 | (-) 11235 | -0.013328 |
| 3 1 3 1 | 8 4 1 2 | 151 60 | (-) 11385 | -0.006788 |
| 3 1 3 1 | 10 4 1 2 | 153 60 | (-) 11688 | -0.007693 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | (+) 10359 | -0.007581 |
| 3 1 3 1 | 2 7 1 2 | 145 63 | (+) 10503 | 0.008590 |
| 3 1 3 1 | 3 7 1 2 | 146 63 | (+) 10648 | -0.007669 |
| 3 1 3 1 | 7 7 1 2 | 150 63 | (+) 11238 | -0.008046 |
| 3 1 3 1 | 7 7 1 2 | 150 63 | (-) 11238 | -0.009327 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.007025 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | -0.006953 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | -0.006953 |
| 3 2 3 2 | 2 2 1 1 | 145 114 | (+) 10554 | 0.007196 |
| 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | 0.007025 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8793
Printed all single excitations greater than 0.197108
Printed all double excitations greater than 0.006777
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.9046 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6968 %
Double Excitation Contribution (+/-): 0.8773 % / 1.4259 %
||T1||/||T2|| : 6.5130
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 | | -0.274145 |
| 2 2 | 1 1 | 113 | | 0.478718 |
| 2 2 | 2 1 | 114 | | -0.368196 |
| 3 3 | 1 1 | 144 | | 0.478718 |
| 3 3 | 2 1 | 145 | | -0.368196 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 7 2 2 2 | 63 58 | (-) 2011 | -0.008733 |
| 1 1 1 1 | 13 2 2 2 | 69 58 | (-) 2404 | 0.009493 |
| 1 1 1 1 | 16 2 2 2 | 72 58 | (-) 2614 | 0.007365 |
| 2 1 2 1 | 1 14 1 1 | 113 14 | (-) 6342 | -0.006191 |
| 2 1 2 1 | 1 2 1 2 | 113 58 | (-) 6386 | 0.009587 |
| 2 1 2 1 | 2 2 1 2 | 114 58 | (-) 6499 | -0.011579 |
| 2 1 2 1 | 3 2 1 2 | 115 58 | (+) 6613 | 0.007412 |
| 2 1 2 1 | 3 2 1 2 | 115 58 | (-) 6613 | 0.011052 |
| 2 1 2 1 | 4 2 1 2 | 116 58 | (+) 6728 | -0.007473 |
| 2 1 2 1 | 4 2 1 2 | 116 58 | (-) 6728 | -0.010416 |
| 2 1 2 1 | 7 2 1 2 | 119 58 | (+) 7079 | 0.009071 |
| 2 1 2 1 | 7 2 1 2 | 119 58 | (-) 7079 | 0.011006 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | (+) 6391 | 0.011389 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | (-) 6391 | -0.014719 |
| 2 1 2 1 | 2 7 1 2 | 114 63 | (+) 6504 | -0.006658 |
| 2 1 2 1 | 2 7 1 2 | 114 63 | (-) 6504 | 0.011081 |
| 2 1 2 1 | 3 7 1 2 | 115 63 | (-) 6618 | -0.006826 |
| 2 1 2 1 | 1 10 1 2 | 113 66 | (-) 6394 | -0.006328 |
| 2 1 2 1 | 1 13 1 2 | 113 69 | (+) 6397 | -0.011346 |
| 2 1 2 1 | 1 13 1 2 | 113 69 | (-) 6397 | 0.012566 |
| 2 1 2 1 | 2 13 1 2 | 114 69 | (+) 6510 | 0.007963 |
| 2 1 2 1 | 2 13 1 2 | 114 69 | (-) 6510 | -0.008826 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | -0.008562 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | 0.009618 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | (+) 6513 | 0.006313 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | -0.006924 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | -0.006738 |
| 3 1 3 1 | 1 14 1 1 | 144 14 | (-) 10310 | -0.006191 |
| 3 1 3 1 | 1 2 1 2 | 144 58 | (-) 10354 | 0.009587 |
| 3 1 3 1 | 2 2 1 2 | 145 58 | (-) 10498 | -0.011579 |
| 3 1 3 1 | 3 2 1 2 | 146 58 | (+) 10643 | 0.007412 |
| 3 1 3 1 | 3 2 1 2 | 146 58 | (-) 10643 | 0.011052 |
| 3 1 3 1 | 4 2 1 2 | 147 58 | (+) 10789 | -0.007473 |
| 3 1 3 1 | 4 2 1 2 | 147 58 | (-) 10789 | -0.010416 |
| 3 1 3 1 | 7 2 1 2 | 150 58 | (+) 11233 | 0.009071 |
| 3 1 3 1 | 7 2 1 2 | 150 58 | (-) 11233 | 0.011006 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | (+) 10359 | 0.011389 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | (-) 10359 | -0.014719 |
| 3 1 3 1 | 2 7 1 2 | 145 63 | (+) 10503 | -0.006658 |
| 3 1 3 1 | 2 7 1 2 | 145 63 | (-) 10503 | 0.011081 |
| 3 1 3 1 | 3 7 1 2 | 146 63 | (-) 10648 | -0.006826 |
| 3 1 3 1 | 1 10 1 2 | 144 66 | (-) 10362 | -0.006328 |
| 3 1 3 1 | 1 13 1 2 | 144 69 | (+) 10365 | -0.011346 |
| 3 1 3 1 | 1 13 1 2 | 144 69 | (-) 10365 | 0.012566 |
| 3 1 3 1 | 2 13 1 2 | 145 69 | (+) 10509 | 0.007963 |
| 3 1 3 1 | 2 13 1 2 | 145 69 | (-) 10509 | -0.008826 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | -0.008562 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | 0.009618 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | (+) 10512 | 0.006313 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | -0.006924 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | -0.006738 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.009340 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.014568 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.016408 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.019355 |
| 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | -0.010280 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.006309 |
| 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | -0.012246 |
| 2 2 2 2 | 13 1 1 1 | 125 113 | (-) 7863 | -0.007185 |
| 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | -0.007021 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | 0.007699 |
| 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | -0.009909 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | 0.013456 |
| 2 2 2 2 | 8 2 1 1 | 120 114 | (-) 7254 | 0.007846 |
| 2 2 2 2 | 10 2 1 1 | 122 114 | (-) 7495 | 0.009153 |
| 3 2 3 2 | 1 1 1 1 | 144 113 | (+) 10409 | -0.015731 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | 0.018963 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | (-) 10553 | 0.008331 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | -0.016228 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | -0.012874 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | 0.016687 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | 0.014108 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | -0.015235 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | -0.016232 |
| 3 2 3 2 | 8 1 1 1 | 151 113 | (+) 11438 | -0.007850 |
| 3 2 3 2 | 8 1 1 1 | 151 113 | (-) 11438 | -0.008298 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | (+) 11741 | -0.008328 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | (-) 11741 | -0.009669 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | 0.018963 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | (-) 10410 | -0.008331 |
| 3 2 3 2 | 2 2 1 1 | 145 114 | (+) 10554 | -0.019749 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | 0.013383 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | 0.006722 |
| 3 2 3 2 | 4 2 1 1 | 147 114 | (+) 10845 | -0.015106 |
| 3 2 3 2 | 4 2 1 1 | 147 114 | (-) 10845 | -0.008493 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | 0.011090 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | 0.011095 |
| 3 2 3 2 | 8 2 1 1 | 151 114 | (+) 11439 | 0.007126 |
| 3 2 3 2 | 8 2 1 1 | 151 114 | (-) 11439 | 0.006426 |
| 3 2 3 2 | 10 2 1 1 | 153 114 | (+) 11742 | 0.006321 |
| 3 2 3 2 | 10 2 1 1 | 153 114 | (-) 11742 | 0.007174 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | -0.016228 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | 0.012874 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | 0.013383 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | -0.006722 |
| 3 2 3 2 | 3 3 1 1 | 146 115 | (+) 10700 | -0.008426 |
| 3 2 3 2 | 4 3 1 1 | 147 115 | (+) 10846 | 0.007071 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | 0.016687 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | -0.014108 |
| 3 2 3 2 | 2 4 1 1 | 145 116 | (+) 10556 | -0.015106 |
| 3 2 3 2 | 2 4 1 1 | 145 116 | (-) 10556 | 0.008493 |
| 3 2 3 2 | 3 4 1 1 | 146 116 | (+) 10701 | 0.007071 |
| 3 2 3 2 | 4 4 1 1 | 147 116 | (+) 10847 | -0.009354 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | -0.015235 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | 0.016232 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | 0.011090 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | -0.011095 |
| 3 2 3 2 | 1 8 1 1 | 144 120 | (+) 10416 | -0.007850 |
| 3 2 3 2 | 1 8 1 1 | 144 120 | (-) 10416 | 0.008298 |
| 3 2 3 2 | 2 8 1 1 | 145 120 | (+) 10560 | 0.007126 |
| 3 2 3 2 | 2 8 1 1 | 145 120 | (-) 10560 | -0.006426 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | (+) 10418 | -0.008328 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | (-) 10418 | 0.009669 |
| 3 2 3 2 | 2 10 1 1 | 145 122 | (+) 10562 | 0.006321 |
| 3 2 3 2 | 2 10 1 1 | 145 122 | (-) 10562 | -0.007174 |
| 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | 0.009340 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | -0.014568 |
| 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | 0.016408 |
| 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | -0.019355 |
| 3 3 3 3 | 8 1 1 1 | 151 144 | (-) 11469 | -0.010280 |
| 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | 0.006309 |
| 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | -0.012246 |
| 3 3 3 3 | 13 1 1 1 | 156 144 | (-) 12234 | -0.007185 |
| 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | -0.007021 |
| 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | 0.007699 |
| 3 3 3 3 | 4 2 1 1 | 147 145 | (-) 10876 | -0.009909 |
| 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | 0.013456 |
| 3 3 3 3 | 8 2 1 1 | 151 145 | (-) 11470 | 0.007846 |
| 3 3 3 3 | 10 2 1 1 | 153 145 | (-) 11773 | 0.009153 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9054
Printed all single excitations greater than 0.197683
Printed all double excitations greater than 0.006070
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= 0.363989
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.279534 7.606504
2 0.359216 9.774755
3 0.363991 9.904707
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -106.829805075410235
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6065 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7960 %
Double Excitation Contribution (+/-): 1.0913 % / 2.1127 %
||T1||/||T2|| : 5.4965
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 | | 0.755602 |
| 1 1 | 3 2 | 59 | | 0.506225 |
| 1 1 | 6 2 | 62 | | -0.213190 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 14 1 2 1 | 70 1 | (+) 2416 | -0.007829 |
| 1 1 1 1 | 1 8 2 1 | 57 8 | (-) 1604 | 0.009516 |
| 1 1 1 1 | 1 14 2 1 | 57 14 | (-) 1610 | -0.010982 |
| 1 1 1 1 | 3 14 2 1 | 59 14 | (-) 1725 | -0.007384 |
| 1 1 1 1 | 1 24 2 1 | 57 24 | (-) 1620 | 0.009342 |
| 1 1 1 1 | 2 1 2 2 | 58 57 | (-) 1710 | -0.007234 |
| 1 1 1 1 | 6 1 2 2 | 62 57 | (-) 1948 | -0.010355 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | 0.024602 |
| 1 1 1 1 | 10 1 2 2 | 66 57 | (-) 2202 | 0.012044 |
| 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | -0.025604 |
| 1 1 1 1 | 16 1 2 2 | 72 57 | (-) 2613 | -0.020067 |
| 1 1 1 1 | 18 1 2 2 | 74 57 | (-) 2758 | 0.012145 |
| 1 1 1 1 | 22 1 2 2 | 78 57 | (-) 3060 | -0.014134 |
| 1 1 1 1 | 25 1 2 2 | 81 57 | (-) 3297 | -0.007654 |
| 1 1 1 1 | 30 1 2 2 | 86 57 | (-) 3712 | 0.009881 |
| 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | 0.015595 |
| 1 1 1 1 | 10 3 2 2 | 66 59 | (-) 2204 | 0.007558 |
| 1 1 1 1 | 13 3 2 2 | 69 59 | (-) 2405 | -0.016603 |
| 1 1 1 1 | 16 3 2 2 | 72 59 | (-) 2615 | -0.013236 |
| 1 1 1 1 | 18 3 2 2 | 74 59 | (-) 2760 | 0.007388 |
| 1 1 1 1 | 22 3 2 2 | 78 59 | (-) 3062 | -0.009809 |
| 1 1 1 1 | 7 6 2 2 | 63 62 | (-) 2015 | -0.007627 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (+) 6385 | -0.013252 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | -0.014980 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | (+) 6498 | 0.022917 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | 0.026123 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | -0.023346 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | -0.026109 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | (+) 6727 | 0.026156 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | (-) 6727 | 0.029958 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | (+) 7078 | -0.024439 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | (-) 7078 | -0.028574 |
| 2 1 2 1 | 8 1 1 2 | 120 57 | (+) 7197 | -0.014463 |
| 2 1 2 1 | 8 1 1 2 | 120 57 | (-) 7197 | -0.016666 |
| 2 1 2 1 | 10 1 1 2 | 122 57 | (+) 7438 | -0.014251 |
| 2 1 2 1 | 10 1 1 2 | 122 57 | (-) 7438 | -0.016840 |
| 2 1 2 1 | 13 1 1 2 | 125 57 | (+) 7807 | -0.008226 |
| 2 1 2 1 | 13 1 1 2 | 125 57 | (-) 7807 | -0.009888 |
| 2 1 2 1 | 15 1 1 2 | 127 57 | (+) 8058 | -0.008331 |
| 2 1 2 1 | 15 1 1 2 | 127 57 | (-) 8058 | -0.010940 |
| 2 1 2 1 | 1 3 1 2 | 113 59 | (+) 6387 | -0.008246 |
| 2 1 2 1 | 1 3 1 2 | 113 59 | (-) 6387 | -0.009812 |
| 2 1 2 1 | 2 3 1 2 | 114 59 | (+) 6500 | 0.014596 |
| 2 1 2 1 | 2 3 1 2 | 114 59 | (-) 6500 | 0.017426 |
| 2 1 2 1 | 3 3 1 2 | 115 59 | (+) 6614 | -0.014568 |
| 2 1 2 1 | 3 3 1 2 | 115 59 | (-) 6614 | -0.016727 |
| 2 1 2 1 | 4 3 1 2 | 116 59 | (+) 6729 | 0.017377 |
| 2 1 2 1 | 4 3 1 2 | 116 59 | (-) 6729 | 0.020468 |
| 2 1 2 1 | 7 3 1 2 | 119 59 | (+) 7080 | -0.015408 |
| 2 1 2 1 | 7 3 1 2 | 119 59 | (-) 7080 | -0.018411 |
| 2 1 2 1 | 8 3 1 2 | 120 59 | (+) 7199 | -0.010408 |
| 2 1 2 1 | 8 3 1 2 | 120 59 | (-) 7199 | -0.012003 |
| 2 1 2 1 | 10 3 1 2 | 122 59 | (+) 7440 | -0.009489 |
| 2 1 2 1 | 10 3 1 2 | 122 59 | (-) 7440 | -0.011304 |
| 2 1 2 1 | 15 3 1 2 | 127 59 | (-) 8060 | -0.007420 |
| 2 1 2 1 | 2 6 1 2 | 114 62 | (-) 6503 | -0.007350 |
| 2 1 2 1 | 4 6 1 2 | 116 62 | (+) 6732 | -0.007396 |
| 2 1 2 1 | 4 6 1 2 | 116 62 | (-) 6732 | -0.009192 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (+) 10353 | -0.013252 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | -0.014980 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | (+) 10497 | 0.022917 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | 0.026123 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | -0.023346 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | -0.026109 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | (+) 10788 | 0.026156 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | (-) 10788 | 0.029958 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | (+) 11232 | -0.024439 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | (-) 11232 | -0.028574 |
| 3 1 3 1 | 8 1 1 2 | 151 57 | (+) 11382 | -0.014463 |
| 3 1 3 1 | 8 1 1 2 | 151 57 | (-) 11382 | -0.016666 |
| 3 1 3 1 | 10 1 1 2 | 153 57 | (+) 11685 | -0.014251 |
| 3 1 3 1 | 10 1 1 2 | 153 57 | (-) 11685 | -0.016840 |
| 3 1 3 1 | 13 1 1 2 | 156 57 | (+) 12147 | -0.008226 |
| 3 1 3 1 | 13 1 1 2 | 156 57 | (-) 12147 | -0.009888 |
| 3 1 3 1 | 15 1 1 2 | 158 57 | (+) 12460 | -0.008331 |
| 3 1 3 1 | 15 1 1 2 | 158 57 | (-) 12460 | -0.010940 |
| 3 1 3 1 | 1 3 1 2 | 144 59 | (+) 10355 | -0.008246 |
| 3 1 3 1 | 1 3 1 2 | 144 59 | (-) 10355 | -0.009812 |
| 3 1 3 1 | 2 3 1 2 | 145 59 | (+) 10499 | 0.014596 |
| 3 1 3 1 | 2 3 1 2 | 145 59 | (-) 10499 | 0.017426 |
| 3 1 3 1 | 3 3 1 2 | 146 59 | (+) 10644 | -0.014568 |
| 3 1 3 1 | 3 3 1 2 | 146 59 | (-) 10644 | -0.016727 |
| 3 1 3 1 | 4 3 1 2 | 147 59 | (+) 10790 | 0.017377 |
| 3 1 3 1 | 4 3 1 2 | 147 59 | (-) 10790 | 0.020468 |
| 3 1 3 1 | 7 3 1 2 | 150 59 | (+) 11234 | -0.015408 |
| 3 1 3 1 | 7 3 1 2 | 150 59 | (-) 11234 | -0.018411 |
| 3 1 3 1 | 8 3 1 2 | 151 59 | (+) 11384 | -0.010408 |
| 3 1 3 1 | 8 3 1 2 | 151 59 | (-) 11384 | -0.012003 |
| 3 1 3 1 | 10 3 1 2 | 153 59 | (+) 11687 | -0.009489 |
| 3 1 3 1 | 10 3 1 2 | 153 59 | (-) 11687 | -0.011304 |
| 3 1 3 1 | 15 3 1 2 | 158 59 | (-) 12462 | -0.007420 |
| 3 1 3 1 | 2 6 1 2 | 145 62 | (-) 10502 | -0.007350 |
| 3 1 3 1 | 4 6 1 2 | 147 62 | (+) 10793 | -0.007396 |
| 3 1 3 1 | 4 6 1 2 | 147 62 | (-) 10793 | -0.009192 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9472
Printed all single excitations greater than 0.196770
Printed all double excitations greater than 0.007160
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7748 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1293 %
Double Excitation Contribution (+/-): 1.0667 % / 1.8040 %
||T1||/||T2|| : 5.8167
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 | | -0.744410 |
| 1 1 | 4 2 | 60 | | 0.357696 |
| 1 1 | 7 2 | 63 | | 0.267986 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 14 2 2 1 | 70 2 | (+) 2417 | 0.007525 |
| 1 1 1 1 | 2 8 2 1 | 58 8 | (-) 1661 | -0.009039 |
| 1 1 1 1 | 2 14 2 1 | 58 14 | (-) 1667 | 0.010492 |
| 1 1 1 1 | 2 24 2 1 | 58 24 | (-) 1677 | -0.009439 |
| 1 1 1 1 | 6 2 2 2 | 62 58 | (-) 1949 | 0.008111 |
| 1 1 1 1 | 7 2 2 2 | 63 58 | (-) 2011 | -0.023145 |
| 1 1 1 1 | 10 2 2 2 | 66 58 | (-) 2203 | -0.012614 |
| 1 1 1 1 | 13 2 2 2 | 69 58 | (-) 2404 | 0.025502 |
| 1 1 1 1 | 16 2 2 2 | 72 58 | (-) 2614 | 0.019820 |
| 1 1 1 1 | 18 2 2 2 | 74 58 | (-) 2759 | -0.013984 |
| 1 1 1 1 | 22 2 2 2 | 78 58 | (-) 3061 | 0.012759 |
| 1 1 1 1 | 24 2 2 2 | 80 58 | (-) 3218 | 0.007523 |
| 1 1 1 1 | 30 2 2 2 | 86 58 | (-) 3713 | -0.010442 |
| 1 1 1 1 | 7 4 2 2 | 63 60 | (-) 2013 | 0.010824 |
| 1 1 1 1 | 13 4 2 2 | 69 60 | (-) 2406 | -0.011662 |
| 1 1 1 1 | 16 4 2 2 | 72 60 | (-) 2616 | -0.009174 |
| 1 1 1 1 | 13 7 2 2 | 69 63 | (-) 2409 | -0.007411 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | (-) 6727 | 0.007191 |
| 2 1 2 1 | 1 2 1 2 | 113 58 | (+) 6386 | 0.014237 |
| 2 1 2 1 | 1 2 1 2 | 113 58 | (-) 6386 | 0.012365 |
| 2 1 2 1 | 2 2 1 2 | 114 58 | (+) 6499 | -0.022559 |
| 2 1 2 1 | 2 2 1 2 | 114 58 | (-) 6499 | -0.022415 |
| 2 1 2 1 | 3 2 1 2 | 115 58 | (+) 6613 | 0.023604 |
| 2 1 2 1 | 3 2 1 2 | 115 58 | (-) 6613 | 0.025462 |
| 2 1 2 1 | 4 2 1 2 | 116 58 | (+) 6728 | -0.023457 |
| 2 1 2 1 | 4 2 1 2 | 116 58 | (-) 6728 | -0.025623 |
| 2 1 2 1 | 7 2 1 2 | 119 58 | (+) 7079 | 0.025012 |
| 2 1 2 1 | 7 2 1 2 | 119 58 | (-) 7079 | 0.028782 |
| 2 1 2 1 | 8 2 1 2 | 120 58 | (+) 7198 | 0.011189 |
| 2 1 2 1 | 8 2 1 2 | 120 58 | (-) 7198 | 0.013079 |
| 2 1 2 1 | 9 2 1 2 | 121 58 | (+) 7318 | -0.007580 |
| 2 1 2 1 | 9 2 1 2 | 121 58 | (-) 7318 | -0.007969 |
| 2 1 2 1 | 10 2 1 2 | 122 58 | (+) 7439 | 0.013684 |
| 2 1 2 1 | 10 2 1 2 | 122 58 | (-) 7439 | 0.016132 |
| 2 1 2 1 | 13 2 1 2 | 125 58 | (+) 7808 | 0.007847 |
| 2 1 2 1 | 13 2 1 2 | 125 58 | (-) 7808 | 0.009437 |
| 2 1 2 1 | 15 2 1 2 | 127 58 | (+) 8059 | 0.007811 |
| 2 1 2 1 | 15 2 1 2 | 127 58 | (-) 8059 | 0.010352 |
| 2 1 2 1 | 2 4 1 2 | 114 60 | (+) 6501 | 0.009914 |
| 2 1 2 1 | 2 4 1 2 | 114 60 | (-) 6501 | 0.011089 |
| 2 1 2 1 | 3 4 1 2 | 115 60 | (+) 6615 | -0.009186 |
| 2 1 2 1 | 3 4 1 2 | 115 60 | (-) 6615 | -0.011801 |
| 2 1 2 1 | 4 4 1 2 | 116 60 | (+) 6730 | 0.011210 |
| 2 1 2 1 | 4 4 1 2 | 116 60 | (-) 6730 | 0.012638 |
| 2 1 2 1 | 7 4 1 2 | 119 60 | (+) 7081 | -0.010748 |
| 2 1 2 1 | 7 4 1 2 | 119 60 | (-) 7081 | -0.013328 |
| 2 1 2 1 | 8 4 1 2 | 120 60 | (-) 7200 | -0.006788 |
| 2 1 2 1 | 10 4 1 2 | 122 60 | (-) 7441 | -0.007692 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | (+) 6391 | -0.007582 |
| 2 1 2 1 | 2 7 1 2 | 114 63 | (+) 6504 | 0.008591 |
| 2 1 2 1 | 3 7 1 2 | 115 63 | (+) 6618 | -0.007669 |
| 2 1 2 1 | 7 7 1 2 | 119 63 | (+) 7084 | -0.008046 |
| 2 1 2 1 | 7 7 1 2 | 119 63 | (-) 7084 | -0.009327 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | (-) 10788 | 0.007191 |
| 3 1 3 1 | 1 2 1 2 | 144 58 | (+) 10354 | 0.014237 |
| 3 1 3 1 | 1 2 1 2 | 144 58 | (-) 10354 | 0.012365 |
| 3 1 3 1 | 2 2 1 2 | 145 58 | (+) 10498 | -0.022559 |
| 3 1 3 1 | 2 2 1 2 | 145 58 | (-) 10498 | -0.022415 |
| 3 1 3 1 | 3 2 1 2 | 146 58 | (+) 10643 | 0.023604 |
| 3 1 3 1 | 3 2 1 2 | 146 58 | (-) 10643 | 0.025462 |
| 3 1 3 1 | 4 2 1 2 | 147 58 | (+) 10789 | -0.023457 |
| 3 1 3 1 | 4 2 1 2 | 147 58 | (-) 10789 | -0.025623 |
| 3 1 3 1 | 7 2 1 2 | 150 58 | (+) 11233 | 0.025012 |
| 3 1 3 1 | 7 2 1 2 | 150 58 | (-) 11233 | 0.028782 |
| 3 1 3 1 | 8 2 1 2 | 151 58 | (+) 11383 | 0.011189 |
| 3 1 3 1 | 8 2 1 2 | 151 58 | (-) 11383 | 0.013079 |
| 3 1 3 1 | 9 2 1 2 | 152 58 | (+) 11534 | -0.007580 |
| 3 1 3 1 | 9 2 1 2 | 152 58 | (-) 11534 | -0.007969 |
| 3 1 3 1 | 10 2 1 2 | 153 58 | (+) 11686 | 0.013684 |
| 3 1 3 1 | 10 2 1 2 | 153 58 | (-) 11686 | 0.016132 |
| 3 1 3 1 | 13 2 1 2 | 156 58 | (+) 12148 | 0.007847 |
| 3 1 3 1 | 13 2 1 2 | 156 58 | (-) 12148 | 0.009437 |
| 3 1 3 1 | 15 2 1 2 | 158 58 | (+) 12461 | 0.007811 |
| 3 1 3 1 | 15 2 1 2 | 158 58 | (-) 12461 | 0.010352 |
| 3 1 3 1 | 2 4 1 2 | 145 60 | (+) 10500 | 0.009914 |
| 3 1 3 1 | 2 4 1 2 | 145 60 | (-) 10500 | 0.011089 |
| 3 1 3 1 | 3 4 1 2 | 146 60 | (+) 10645 | -0.009186 |
| 3 1 3 1 | 3 4 1 2 | 146 60 | (-) 10645 | -0.011801 |
| 3 1 3 1 | 4 4 1 2 | 147 60 | (+) 10791 | 0.011210 |
| 3 1 3 1 | 4 4 1 2 | 147 60 | (-) 10791 | 0.012638 |
| 3 1 3 1 | 7 4 1 2 | 150 60 | (+) 11235 | -0.010748 |
| 3 1 3 1 | 7 4 1 2 | 150 60 | (-) 11235 | -0.013328 |
| 3 1 3 1 | 8 4 1 2 | 151 60 | (-) 11385 | -0.006788 |
| 3 1 3 1 | 10 4 1 2 | 153 60 | (-) 11688 | -0.007692 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | (+) 10359 | -0.007582 |
| 3 1 3 1 | 2 7 1 2 | 145 63 | (+) 10503 | 0.008591 |
| 3 1 3 1 | 3 7 1 2 | 146 63 | (+) 10648 | -0.007669 |
| 3 1 3 1 | 7 7 1 2 | 150 63 | (+) 11238 | -0.008046 |
| 3 1 3 1 | 7 7 1 2 | 150 63 | (-) 11238 | -0.009327 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.007026 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | -0.006954 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | -0.006954 |
| 3 2 3 2 | 2 2 1 1 | 145 114 | (+) 10554 | 0.007197 |
| 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | 0.007026 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8793
Printed all single excitations greater than 0.197108
Printed all double excitations greater than 0.006777
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.9047 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6968 %
Double Excitation Contribution (+/-): 0.8773 % / 1.4259 %
||T1||/||T2|| : 6.5129
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 | | -0.274196 |
| 2 2 | 1 1 | 113 | | 0.478707 |
| 2 2 | 2 1 | 114 | | -0.368187 |
| 3 3 | 1 1 | 144 | | 0.478707 |
| 3 3 | 2 1 | 145 | | -0.368187 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 7 2 2 2 | 63 58 | (-) 2011 | -0.008734 |
| 1 1 1 1 | 13 2 2 2 | 69 58 | (-) 2404 | 0.009495 |
| 1 1 1 1 | 16 2 2 2 | 72 58 | (-) 2614 | 0.007366 |
| 2 1 2 1 | 1 14 1 1 | 113 14 | (-) 6342 | -0.006190 |
| 2 1 2 1 | 1 2 1 2 | 113 58 | (-) 6386 | 0.009588 |
| 2 1 2 1 | 2 2 1 2 | 114 58 | (-) 6499 | -0.011581 |
| 2 1 2 1 | 3 2 1 2 | 115 58 | (+) 6613 | 0.007414 |
| 2 1 2 1 | 3 2 1 2 | 115 58 | (-) 6613 | 0.011054 |
| 2 1 2 1 | 4 2 1 2 | 116 58 | (+) 6728 | -0.007474 |
| 2 1 2 1 | 4 2 1 2 | 116 58 | (-) 6728 | -0.010418 |
| 2 1 2 1 | 7 2 1 2 | 119 58 | (+) 7079 | 0.009073 |
| 2 1 2 1 | 7 2 1 2 | 119 58 | (-) 7079 | 0.011008 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | (+) 6391 | 0.011388 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | (-) 6391 | -0.014719 |
| 2 1 2 1 | 2 7 1 2 | 114 63 | (+) 6504 | -0.006658 |
| 2 1 2 1 | 2 7 1 2 | 114 63 | (-) 6504 | 0.011081 |
| 2 1 2 1 | 3 7 1 2 | 115 63 | (-) 6618 | -0.006827 |
| 2 1 2 1 | 1 10 1 2 | 113 66 | (-) 6394 | -0.006328 |
| 2 1 2 1 | 1 13 1 2 | 113 69 | (+) 6397 | -0.011346 |
| 2 1 2 1 | 1 13 1 2 | 113 69 | (-) 6397 | 0.012566 |
| 2 1 2 1 | 2 13 1 2 | 114 69 | (+) 6510 | 0.007963 |
| 2 1 2 1 | 2 13 1 2 | 114 69 | (-) 6510 | -0.008825 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | -0.008562 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | 0.009618 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | (+) 6513 | 0.006313 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | -0.006924 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | -0.006738 |
| 3 1 3 1 | 1 14 1 1 | 144 14 | (-) 10310 | -0.006190 |
| 3 1 3 1 | 1 2 1 2 | 144 58 | (-) 10354 | 0.009588 |
| 3 1 3 1 | 2 2 1 2 | 145 58 | (-) 10498 | -0.011581 |
| 3 1 3 1 | 3 2 1 2 | 146 58 | (+) 10643 | 0.007414 |
| 3 1 3 1 | 3 2 1 2 | 146 58 | (-) 10643 | 0.011054 |
| 3 1 3 1 | 4 2 1 2 | 147 58 | (+) 10789 | -0.007474 |
| 3 1 3 1 | 4 2 1 2 | 147 58 | (-) 10789 | -0.010418 |
| 3 1 3 1 | 7 2 1 2 | 150 58 | (+) 11233 | 0.009073 |
| 3 1 3 1 | 7 2 1 2 | 150 58 | (-) 11233 | 0.011008 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | (+) 10359 | 0.011388 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | (-) 10359 | -0.014719 |
| 3 1 3 1 | 2 7 1 2 | 145 63 | (+) 10503 | -0.006658 |
| 3 1 3 1 | 2 7 1 2 | 145 63 | (-) 10503 | 0.011081 |
| 3 1 3 1 | 3 7 1 2 | 146 63 | (-) 10648 | -0.006827 |
| 3 1 3 1 | 1 10 1 2 | 144 66 | (-) 10362 | -0.006328 |
| 3 1 3 1 | 1 13 1 2 | 144 69 | (+) 10365 | -0.011346 |
| 3 1 3 1 | 1 13 1 2 | 144 69 | (-) 10365 | 0.012566 |
| 3 1 3 1 | 2 13 1 2 | 145 69 | (+) 10509 | 0.007963 |
| 3 1 3 1 | 2 13 1 2 | 145 69 | (-) 10509 | -0.008825 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | -0.008562 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | 0.009618 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | (+) 10512 | 0.006313 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | -0.006924 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | -0.006738 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.009340 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.014568 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.016408 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.019354 |
| 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | -0.010279 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.006309 |
| 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | -0.012246 |
| 2 2 2 2 | 13 1 1 1 | 125 113 | (-) 7863 | -0.007185 |
| 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | -0.007021 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | 0.007699 |
| 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | -0.009909 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | 0.013455 |
| 2 2 2 2 | 8 2 1 1 | 120 114 | (-) 7254 | 0.007846 |
| 2 2 2 2 | 10 2 1 1 | 122 114 | (-) 7495 | 0.009152 |
| 3 2 3 2 | 1 1 1 1 | 144 113 | (+) 10409 | -0.015730 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | 0.018962 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | (-) 10553 | 0.008330 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | -0.016227 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | -0.012873 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | 0.016687 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | 0.014108 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | -0.015235 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | -0.016232 |
| 3 2 3 2 | 8 1 1 1 | 151 113 | (+) 11438 | -0.007850 |
| 3 2 3 2 | 8 1 1 1 | 151 113 | (-) 11438 | -0.008297 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | (+) 11741 | -0.008328 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | (-) 11741 | -0.009668 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | 0.018962 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | (-) 10410 | -0.008330 |
| 3 2 3 2 | 2 2 1 1 | 145 114 | (+) 10554 | -0.019749 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | 0.013383 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | 0.006722 |
| 3 2 3 2 | 4 2 1 1 | 147 114 | (+) 10845 | -0.015106 |
| 3 2 3 2 | 4 2 1 1 | 147 114 | (-) 10845 | -0.008493 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | 0.011090 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | 0.011094 |
| 3 2 3 2 | 8 2 1 1 | 151 114 | (+) 11439 | 0.007126 |
| 3 2 3 2 | 8 2 1 1 | 151 114 | (-) 11439 | 0.006425 |
| 3 2 3 2 | 10 2 1 1 | 153 114 | (+) 11742 | 0.006321 |
| 3 2 3 2 | 10 2 1 1 | 153 114 | (-) 11742 | 0.007174 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | -0.016227 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | 0.012873 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | 0.013383 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | -0.006722 |
| 3 2 3 2 | 3 3 1 1 | 146 115 | (+) 10700 | -0.008426 |
| 3 2 3 2 | 4 3 1 1 | 147 115 | (+) 10846 | 0.007070 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | 0.016687 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | -0.014108 |
| 3 2 3 2 | 2 4 1 1 | 145 116 | (+) 10556 | -0.015106 |
| 3 2 3 2 | 2 4 1 1 | 145 116 | (-) 10556 | 0.008493 |
| 3 2 3 2 | 3 4 1 1 | 146 116 | (+) 10701 | 0.007070 |
| 3 2 3 2 | 4 4 1 1 | 147 116 | (+) 10847 | -0.009354 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | -0.015235 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | 0.016232 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | 0.011090 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | -0.011094 |
| 3 2 3 2 | 1 8 1 1 | 144 120 | (+) 10416 | -0.007850 |
| 3 2 3 2 | 1 8 1 1 | 144 120 | (-) 10416 | 0.008297 |
| 3 2 3 2 | 2 8 1 1 | 145 120 | (+) 10560 | 0.007126 |
| 3 2 3 2 | 2 8 1 1 | 145 120 | (-) 10560 | -0.006425 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | (+) 10418 | -0.008328 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | (-) 10418 | 0.009668 |
| 3 2 3 2 | 2 10 1 1 | 145 122 | (+) 10562 | 0.006321 |
| 3 2 3 2 | 2 10 1 1 | 145 122 | (-) 10562 | -0.007174 |
| 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | 0.009340 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | -0.014568 |
| 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | 0.016408 |
| 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | -0.019354 |
| 3 3 3 3 | 8 1 1 1 | 151 144 | (-) 11469 | -0.010279 |
| 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | 0.006309 |
| 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | -0.012246 |
| 3 3 3 3 | 13 1 1 1 | 156 144 | (-) 12234 | -0.007185 |
| 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | -0.007021 |
| 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | 0.007699 |
| 3 3 3 3 | 4 2 1 1 | 147 145 | (-) 10876 | -0.009909 |
| 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | 0.013455 |
| 3 3 3 3 | 8 2 1 1 | 151 145 | (-) 11470 | 0.007846 |
| 3 3 3 3 | 10 2 1 1 | 153 145 | (-) 11773 | 0.009152 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9054
Printed all single excitations greater than 0.197683
Printed all double excitations greater than 0.006071
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= 0.359216
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.279544 7.606787
2 0.359221 9.774895
Converged root to diff. -0.000005 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -106.834575576356173
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6068 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8018 %
Double Excitation Contribution (+/-): 1.0890 % / 2.1092 %
||T1||/||T2|| : 5.5016
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 | | 0.755628 |
| 1 1 | 3 2 | 59 | | 0.506233 |
| 1 1 | 6 2 | 62 | | -0.213176 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 14 1 2 1 | 70 1 | (+) 2416 | -0.007826 |
| 1 1 1 1 | 1 8 2 1 | 57 8 | (-) 1604 | 0.009512 |
| 1 1 1 1 | 1 14 2 1 | 57 14 | (-) 1610 | -0.010979 |
| 1 1 1 1 | 3 14 2 1 | 59 14 | (-) 1725 | -0.007382 |
| 1 1 1 1 | 1 24 2 1 | 57 24 | (-) 1620 | 0.009341 |
| 1 1 1 1 | 2 1 2 2 | 58 57 | (-) 1710 | -0.007221 |
| 1 1 1 1 | 6 1 2 2 | 62 57 | (-) 1948 | -0.010339 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | 0.024566 |
| 1 1 1 1 | 10 1 2 2 | 66 57 | (-) 2202 | 0.012033 |
| 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | -0.025585 |
| 1 1 1 1 | 16 1 2 2 | 72 57 | (-) 2613 | -0.020057 |
| 1 1 1 1 | 18 1 2 2 | 74 57 | (-) 2758 | 0.012140 |
| 1 1 1 1 | 22 1 2 2 | 78 57 | (-) 3060 | -0.014130 |
| 1 1 1 1 | 25 1 2 2 | 81 57 | (-) 3297 | -0.007651 |
| 1 1 1 1 | 30 1 2 2 | 86 57 | (-) 3712 | 0.009879 |
| 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | 0.015574 |
| 1 1 1 1 | 10 3 2 2 | 66 59 | (-) 2204 | 0.007550 |
| 1 1 1 1 | 13 3 2 2 | 69 59 | (-) 2405 | -0.016590 |
| 1 1 1 1 | 16 3 2 2 | 72 59 | (-) 2615 | -0.013229 |
| 1 1 1 1 | 18 3 2 2 | 74 59 | (-) 2760 | 0.007384 |
| 1 1 1 1 | 22 3 2 2 | 78 59 | (-) 3062 | -0.009806 |
| 1 1 1 1 | 7 6 2 2 | 63 62 | (-) 2015 | -0.007618 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (+) 6385 | -0.013227 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | -0.014952 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | (+) 6498 | 0.022879 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | 0.026081 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | -0.023311 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | -0.026073 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | (+) 6727 | 0.026123 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | (-) 6727 | 0.029923 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | (+) 7078 | -0.024418 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | (-) 7078 | -0.028553 |
| 2 1 2 1 | 8 1 1 2 | 120 57 | (+) 7197 | -0.014453 |
| 2 1 2 1 | 8 1 1 2 | 120 57 | (-) 7197 | -0.016654 |
| 2 1 2 1 | 10 1 1 2 | 122 57 | (+) 7438 | -0.014246 |
| 2 1 2 1 | 10 1 1 2 | 122 57 | (-) 7438 | -0.016834 |
| 2 1 2 1 | 13 1 1 2 | 125 57 | (+) 7807 | -0.008224 |
| 2 1 2 1 | 13 1 1 2 | 125 57 | (-) 7807 | -0.009886 |
| 2 1 2 1 | 15 1 1 2 | 127 57 | (+) 8058 | -0.008330 |
| 2 1 2 1 | 15 1 1 2 | 127 57 | (-) 8058 | -0.010939 |
| 2 1 2 1 | 1 3 1 2 | 113 59 | (+) 6387 | -0.008233 |
| 2 1 2 1 | 1 3 1 2 | 113 59 | (-) 6387 | -0.009796 |
| 2 1 2 1 | 2 3 1 2 | 114 59 | (+) 6500 | 0.014575 |
| 2 1 2 1 | 2 3 1 2 | 114 59 | (-) 6500 | 0.017401 |
| 2 1 2 1 | 3 3 1 2 | 115 59 | (+) 6614 | -0.014548 |
| 2 1 2 1 | 3 3 1 2 | 115 59 | (-) 6614 | -0.016707 |
| 2 1 2 1 | 4 3 1 2 | 116 59 | (+) 6729 | 0.017358 |
| 2 1 2 1 | 4 3 1 2 | 116 59 | (-) 6729 | 0.020446 |
| 2 1 2 1 | 7 3 1 2 | 119 59 | (+) 7080 | -0.015395 |
| 2 1 2 1 | 7 3 1 2 | 119 59 | (-) 7080 | -0.018398 |
| 2 1 2 1 | 8 3 1 2 | 120 59 | (+) 7199 | -0.010401 |
| 2 1 2 1 | 8 3 1 2 | 120 59 | (-) 7199 | -0.011995 |
| 2 1 2 1 | 10 3 1 2 | 122 59 | (+) 7440 | -0.009486 |
| 2 1 2 1 | 10 3 1 2 | 122 59 | (-) 7440 | -0.011301 |
| 2 1 2 1 | 15 3 1 2 | 127 59 | (-) 8060 | -0.007420 |
| 2 1 2 1 | 2 6 1 2 | 114 62 | (-) 6503 | -0.007341 |
| 2 1 2 1 | 4 6 1 2 | 116 62 | (+) 6732 | -0.007388 |
| 2 1 2 1 | 4 6 1 2 | 116 62 | (-) 6732 | -0.009183 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (+) 10353 | -0.013227 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | -0.014952 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | (+) 10497 | 0.022879 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | 0.026081 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | -0.023311 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | -0.026073 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | (+) 10788 | 0.026123 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | (-) 10788 | 0.029923 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | (+) 11232 | -0.024418 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | (-) 11232 | -0.028553 |
| 3 1 3 1 | 8 1 1 2 | 151 57 | (+) 11382 | -0.014453 |
| 3 1 3 1 | 8 1 1 2 | 151 57 | (-) 11382 | -0.016654 |
| 3 1 3 1 | 10 1 1 2 | 153 57 | (+) 11685 | -0.014246 |
| 3 1 3 1 | 10 1 1 2 | 153 57 | (-) 11685 | -0.016834 |
| 3 1 3 1 | 13 1 1 2 | 156 57 | (+) 12147 | -0.008224 |
| 3 1 3 1 | 13 1 1 2 | 156 57 | (-) 12147 | -0.009886 |
| 3 1 3 1 | 15 1 1 2 | 158 57 | (+) 12460 | -0.008330 |
| 3 1 3 1 | 15 1 1 2 | 158 57 | (-) 12460 | -0.010939 |
| 3 1 3 1 | 1 3 1 2 | 144 59 | (+) 10355 | -0.008233 |
| 3 1 3 1 | 1 3 1 2 | 144 59 | (-) 10355 | -0.009796 |
| 3 1 3 1 | 2 3 1 2 | 145 59 | (+) 10499 | 0.014575 |
| 3 1 3 1 | 2 3 1 2 | 145 59 | (-) 10499 | 0.017401 |
| 3 1 3 1 | 3 3 1 2 | 146 59 | (+) 10644 | -0.014548 |
| 3 1 3 1 | 3 3 1 2 | 146 59 | (-) 10644 | -0.016707 |
| 3 1 3 1 | 4 3 1 2 | 147 59 | (+) 10790 | 0.017358 |
| 3 1 3 1 | 4 3 1 2 | 147 59 | (-) 10790 | 0.020446 |
| 3 1 3 1 | 7 3 1 2 | 150 59 | (+) 11234 | -0.015395 |
| 3 1 3 1 | 7 3 1 2 | 150 59 | (-) 11234 | -0.018398 |
| 3 1 3 1 | 8 3 1 2 | 151 59 | (+) 11384 | -0.010401 |
| 3 1 3 1 | 8 3 1 2 | 151 59 | (-) 11384 | -0.011995 |
| 3 1 3 1 | 10 3 1 2 | 153 59 | (+) 11687 | -0.009486 |
| 3 1 3 1 | 10 3 1 2 | 153 59 | (-) 11687 | -0.011301 |
| 3 1 3 1 | 15 3 1 2 | 158 59 | (-) 12462 | -0.007420 |
| 3 1 3 1 | 2 6 1 2 | 145 62 | (-) 10502 | -0.007341 |
| 3 1 3 1 | 4 6 1 2 | 147 62 | (+) 10793 | -0.007388 |
| 3 1 3 1 | 4 6 1 2 | 147 62 | (-) 10793 | -0.009183 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9472
Printed all single excitations greater than 0.196776
Printed all double excitations greater than 0.007153
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7749 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1339 %
Double Excitation Contribution (+/-): 1.0647 % / 1.8014 %
||T1||/||T2|| : 5.8216
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 | | -0.744432 |
| 1 1 | 4 2 | 60 | | 0.357709 |
| 1 1 | 7 2 | 63 | | 0.267964 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 14 2 2 1 | 70 2 | (+) 2417 | 0.007522 |
| 1 1 1 1 | 2 8 2 1 | 58 8 | (-) 1661 | -0.009035 |
| 1 1 1 1 | 2 14 2 1 | 58 14 | (-) 1667 | 0.010490 |
| 1 1 1 1 | 2 24 2 1 | 58 24 | (-) 1677 | -0.009438 |
| 1 1 1 1 | 6 2 2 2 | 62 58 | (-) 1949 | 0.008101 |
| 1 1 1 1 | 7 2 2 2 | 63 58 | (-) 2011 | -0.023112 |
| 1 1 1 1 | 10 2 2 2 | 66 58 | (-) 2203 | -0.012602 |
| 1 1 1 1 | 13 2 2 2 | 69 58 | (-) 2404 | 0.025483 |
| 1 1 1 1 | 16 2 2 2 | 72 58 | (-) 2614 | 0.019810 |
| 1 1 1 1 | 18 2 2 2 | 74 58 | (-) 2759 | -0.013979 |
| 1 1 1 1 | 22 2 2 2 | 78 58 | (-) 3061 | 0.012756 |
| 1 1 1 1 | 24 2 2 2 | 80 58 | (-) 3218 | 0.007520 |
| 1 1 1 1 | 30 2 2 2 | 86 58 | (-) 3713 | -0.010439 |
| 1 1 1 1 | 7 4 2 2 | 63 60 | (-) 2013 | 0.010813 |
| 1 1 1 1 | 13 4 2 2 | 69 60 | (-) 2406 | -0.011656 |
| 1 1 1 1 | 16 4 2 2 | 72 60 | (-) 2616 | -0.009170 |
| 1 1 1 1 | 13 7 2 2 | 69 63 | (-) 2409 | -0.007408 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | (-) 6727 | 0.007182 |
| 2 1 2 1 | 1 2 1 2 | 113 58 | (+) 6386 | 0.014211 |
| 2 1 2 1 | 1 2 1 2 | 113 58 | (-) 6386 | 0.012343 |
| 2 1 2 1 | 2 2 1 2 | 114 58 | (+) 6499 | -0.022522 |
| 2 1 2 1 | 2 2 1 2 | 114 58 | (-) 6499 | -0.022381 |
| 2 1 2 1 | 3 2 1 2 | 115 58 | (+) 6613 | 0.023568 |
| 2 1 2 1 | 3 2 1 2 | 115 58 | (-) 6613 | 0.025428 |
| 2 1 2 1 | 4 2 1 2 | 116 58 | (+) 6728 | -0.023430 |
| 2 1 2 1 | 4 2 1 2 | 116 58 | (-) 6728 | -0.025595 |
| 2 1 2 1 | 7 2 1 2 | 119 58 | (+) 7079 | 0.024991 |
| 2 1 2 1 | 7 2 1 2 | 119 58 | (-) 7079 | 0.028762 |
| 2 1 2 1 | 8 2 1 2 | 120 58 | (+) 7198 | 0.011183 |
| 2 1 2 1 | 8 2 1 2 | 120 58 | (-) 7198 | 0.013072 |
| 2 1 2 1 | 9 2 1 2 | 121 58 | (+) 7318 | -0.007576 |
| 2 1 2 1 | 9 2 1 2 | 121 58 | (-) 7318 | -0.007966 |
| 2 1 2 1 | 10 2 1 2 | 122 58 | (+) 7439 | 0.013680 |
| 2 1 2 1 | 10 2 1 2 | 122 58 | (-) 7439 | 0.016128 |
| 2 1 2 1 | 13 2 1 2 | 125 58 | (+) 7808 | 0.007845 |
| 2 1 2 1 | 13 2 1 2 | 125 58 | (-) 7808 | 0.009435 |
| 2 1 2 1 | 15 2 1 2 | 127 58 | (+) 8059 | 0.007810 |
| 2 1 2 1 | 15 2 1 2 | 127 58 | (-) 8059 | 0.010351 |
| 2 1 2 1 | 2 4 1 2 | 114 60 | (+) 6501 | 0.009901 |
| 2 1 2 1 | 2 4 1 2 | 114 60 | (-) 6501 | 0.011076 |
| 2 1 2 1 | 3 4 1 2 | 115 60 | (+) 6615 | -0.009176 |
| 2 1 2 1 | 3 4 1 2 | 115 60 | (-) 6615 | -0.011788 |
| 2 1 2 1 | 4 4 1 2 | 116 60 | (+) 6730 | 0.011198 |
| 2 1 2 1 | 4 4 1 2 | 116 60 | (-) 6730 | 0.012627 |
| 2 1 2 1 | 7 4 1 2 | 119 60 | (+) 7081 | -0.010741 |
| 2 1 2 1 | 7 4 1 2 | 119 60 | (-) 7081 | -0.013321 |
| 2 1 2 1 | 8 4 1 2 | 120 60 | (-) 7200 | -0.006785 |
| 2 1 2 1 | 10 4 1 2 | 122 60 | (-) 7441 | -0.007692 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | (+) 6391 | -0.007571 |
| 2 1 2 1 | 2 7 1 2 | 114 63 | (+) 6504 | 0.008582 |
| 2 1 2 1 | 3 7 1 2 | 115 63 | (+) 6618 | -0.007663 |
| 2 1 2 1 | 7 7 1 2 | 119 63 | (+) 7084 | -0.008042 |
| 2 1 2 1 | 7 7 1 2 | 119 63 | (-) 7084 | -0.009323 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | (-) 10788 | 0.007182 |
| 3 1 3 1 | 1 2 1 2 | 144 58 | (+) 10354 | 0.014211 |
| 3 1 3 1 | 1 2 1 2 | 144 58 | (-) 10354 | 0.012343 |
| 3 1 3 1 | 2 2 1 2 | 145 58 | (+) 10498 | -0.022522 |
| 3 1 3 1 | 2 2 1 2 | 145 58 | (-) 10498 | -0.022381 |
| 3 1 3 1 | 3 2 1 2 | 146 58 | (+) 10643 | 0.023568 |
| 3 1 3 1 | 3 2 1 2 | 146 58 | (-) 10643 | 0.025428 |
| 3 1 3 1 | 4 2 1 2 | 147 58 | (+) 10789 | -0.023430 |
| 3 1 3 1 | 4 2 1 2 | 147 58 | (-) 10789 | -0.025595 |
| 3 1 3 1 | 7 2 1 2 | 150 58 | (+) 11233 | 0.024991 |
| 3 1 3 1 | 7 2 1 2 | 150 58 | (-) 11233 | 0.028762 |
| 3 1 3 1 | 8 2 1 2 | 151 58 | (+) 11383 | 0.011183 |
| 3 1 3 1 | 8 2 1 2 | 151 58 | (-) 11383 | 0.013072 |
| 3 1 3 1 | 9 2 1 2 | 152 58 | (+) 11534 | -0.007576 |
| 3 1 3 1 | 9 2 1 2 | 152 58 | (-) 11534 | -0.007966 |
| 3 1 3 1 | 10 2 1 2 | 153 58 | (+) 11686 | 0.013680 |
| 3 1 3 1 | 10 2 1 2 | 153 58 | (-) 11686 | 0.016128 |
| 3 1 3 1 | 13 2 1 2 | 156 58 | (+) 12148 | 0.007845 |
| 3 1 3 1 | 13 2 1 2 | 156 58 | (-) 12148 | 0.009435 |
| 3 1 3 1 | 15 2 1 2 | 158 58 | (+) 12461 | 0.007810 |
| 3 1 3 1 | 15 2 1 2 | 158 58 | (-) 12461 | 0.010351 |
| 3 1 3 1 | 2 4 1 2 | 145 60 | (+) 10500 | 0.009901 |
| 3 1 3 1 | 2 4 1 2 | 145 60 | (-) 10500 | 0.011076 |
| 3 1 3 1 | 3 4 1 2 | 146 60 | (+) 10645 | -0.009176 |
| 3 1 3 1 | 3 4 1 2 | 146 60 | (-) 10645 | -0.011788 |
| 3 1 3 1 | 4 4 1 2 | 147 60 | (+) 10791 | 0.011198 |
| 3 1 3 1 | 4 4 1 2 | 147 60 | (-) 10791 | 0.012627 |
| 3 1 3 1 | 7 4 1 2 | 150 60 | (+) 11235 | -0.010741 |
| 3 1 3 1 | 7 4 1 2 | 150 60 | (-) 11235 | -0.013321 |
| 3 1 3 1 | 8 4 1 2 | 151 60 | (-) 11385 | -0.006785 |
| 3 1 3 1 | 10 4 1 2 | 153 60 | (-) 11688 | -0.007692 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | (+) 10359 | -0.007571 |
| 3 1 3 1 | 2 7 1 2 | 145 63 | (+) 10503 | 0.008582 |
| 3 1 3 1 | 3 7 1 2 | 146 63 | (+) 10648 | -0.007663 |
| 3 1 3 1 | 7 7 1 2 | 150 63 | (+) 11238 | -0.008042 |
| 3 1 3 1 | 7 7 1 2 | 150 63 | (-) 11238 | -0.009323 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.007022 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | -0.006945 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | -0.006945 |
| 3 2 3 2 | 2 2 1 1 | 145 114 | (+) 10554 | 0.007190 |
| 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | 0.007022 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8793
Printed all single excitations greater than 0.197113
Printed all double excitations greater than 0.006772
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.279544
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.279622 7.608912
Converged root to diff. -0.000078 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -106.914173994160819
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6089 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9007 %
Double Excitation Contribution (+/-): 1.0476 % / 2.0517 %
||T1||/||T2|| : 5.5915
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 | | 0.755918 |
| 1 1 | 3 2 | 59 | | 0.506463 |
| 1 1 | 6 2 | 62 | | -0.213243 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 14 1 2 1 | 70 1 | (+) 2416 | -0.007796 |
| 1 1 1 1 | 1 8 2 1 | 57 8 | (-) 1604 | 0.009451 |
| 1 1 1 1 | 1 14 2 1 | 57 14 | (-) 1610 | -0.010945 |
| 1 1 1 1 | 3 14 2 1 | 59 14 | (-) 1725 | -0.007360 |
| 1 1 1 1 | 1 24 2 1 | 57 24 | (-) 1620 | 0.009351 |
| 1 1 1 1 | 6 1 2 2 | 62 57 | (-) 1948 | -0.010096 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | 0.024014 |
| 1 1 1 1 | 10 1 2 2 | 66 57 | (-) 2202 | 0.011855 |
| 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | -0.025271 |
| 1 1 1 1 | 16 1 2 2 | 72 57 | (-) 2613 | -0.019924 |
| 1 1 1 1 | 18 1 2 2 | 74 57 | (-) 2758 | 0.012083 |
| 1 1 1 1 | 22 1 2 2 | 78 57 | (-) 3060 | -0.014078 |
| 1 1 1 1 | 23 1 2 2 | 79 57 | (-) 3138 | -0.007044 |
| 1 1 1 1 | 25 1 2 2 | 81 57 | (-) 3297 | -0.007639 |
| 1 1 1 1 | 28 1 2 2 | 84 57 | (-) 3543 | 0.007163 |
| 1 1 1 1 | 30 1 2 2 | 86 57 | (-) 3712 | 0.009913 |
| 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | 0.015233 |
| 1 1 1 1 | 10 3 2 2 | 66 59 | (-) 2204 | 0.007442 |
| 1 1 1 1 | 13 3 2 2 | 69 59 | (-) 2405 | -0.016396 |
| 1 1 1 1 | 16 3 2 2 | 72 59 | (-) 2615 | -0.013146 |
| 1 1 1 1 | 18 3 2 2 | 74 59 | (-) 2760 | 0.007353 |
| 1 1 1 1 | 22 3 2 2 | 78 59 | (-) 3062 | -0.009770 |
| 1 1 1 1 | 7 6 2 2 | 63 62 | (-) 2015 | -0.007456 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (+) 6385 | -0.012735 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | -0.014483 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | (+) 6498 | 0.022143 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | 0.025377 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | -0.022676 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | -0.025462 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | (+) 6727 | 0.025508 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | (-) 6727 | 0.029330 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | (+) 7078 | -0.024057 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | (-) 7078 | -0.028197 |
| 2 1 2 1 | 8 1 1 2 | 120 57 | (+) 7197 | -0.014244 |
| 2 1 2 1 | 8 1 1 2 | 120 57 | (-) 7197 | -0.016451 |
| 2 1 2 1 | 10 1 1 2 | 122 57 | (+) 7438 | -0.014163 |
| 2 1 2 1 | 10 1 1 2 | 122 57 | (-) 7438 | -0.016755 |
| 2 1 2 1 | 13 1 1 2 | 125 57 | (+) 7807 | -0.008202 |
| 2 1 2 1 | 13 1 1 2 | 125 57 | (-) 7807 | -0.009866 |
| 2 1 2 1 | 15 1 1 2 | 127 57 | (+) 8058 | -0.008328 |
| 2 1 2 1 | 15 1 1 2 | 127 57 | (-) 8058 | -0.010932 |
| 2 1 2 1 | 1 3 1 2 | 113 59 | (+) 6387 | -0.007930 |
| 2 1 2 1 | 1 3 1 2 | 113 59 | (-) 6387 | -0.009503 |
| 2 1 2 1 | 2 3 1 2 | 114 59 | (+) 6500 | 0.014119 |
| 2 1 2 1 | 2 3 1 2 | 114 59 | (-) 6500 | 0.016963 |
| 2 1 2 1 | 3 3 1 2 | 115 59 | (+) 6614 | -0.014159 |
| 2 1 2 1 | 3 3 1 2 | 115 59 | (-) 6614 | -0.016330 |
| 2 1 2 1 | 4 3 1 2 | 116 59 | (+) 6729 | 0.016972 |
| 2 1 2 1 | 4 3 1 2 | 116 59 | (-) 6729 | 0.020076 |
| 2 1 2 1 | 7 3 1 2 | 119 59 | (+) 7080 | -0.015175 |
| 2 1 2 1 | 7 3 1 2 | 119 59 | (-) 7080 | -0.018181 |
| 2 1 2 1 | 8 3 1 2 | 120 59 | (+) 7199 | -0.010263 |
| 2 1 2 1 | 8 3 1 2 | 120 59 | (-) 7199 | -0.011862 |
| 2 1 2 1 | 10 3 1 2 | 122 59 | (+) 7440 | -0.009432 |
| 2 1 2 1 | 10 3 1 2 | 122 59 | (-) 7440 | -0.011249 |
| 2 1 2 1 | 15 3 1 2 | 127 59 | (-) 8060 | -0.007414 |
| 2 1 2 1 | 2 6 1 2 | 114 62 | (-) 6503 | -0.007171 |
| 2 1 2 1 | 4 6 1 2 | 116 62 | (+) 6732 | -0.007233 |
| 2 1 2 1 | 4 6 1 2 | 116 62 | (-) 6732 | -0.009041 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (+) 10353 | -0.012735 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | -0.014483 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | (+) 10497 | 0.022143 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | 0.025377 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | -0.022676 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | -0.025462 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | (+) 10788 | 0.025508 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | (-) 10788 | 0.029330 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | (+) 11232 | -0.024057 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | (-) 11232 | -0.028197 |
| 3 1 3 1 | 8 1 1 2 | 151 57 | (+) 11382 | -0.014244 |
| 3 1 3 1 | 8 1 1 2 | 151 57 | (-) 11382 | -0.016451 |
| 3 1 3 1 | 10 1 1 2 | 153 57 | (+) 11685 | -0.014163 |
| 3 1 3 1 | 10 1 1 2 | 153 57 | (-) 11685 | -0.016755 |
| 3 1 3 1 | 13 1 1 2 | 156 57 | (+) 12147 | -0.008202 |
| 3 1 3 1 | 13 1 1 2 | 156 57 | (-) 12147 | -0.009866 |
| 3 1 3 1 | 15 1 1 2 | 158 57 | (+) 12460 | -0.008328 |
| 3 1 3 1 | 15 1 1 2 | 158 57 | (-) 12460 | -0.010932 |
| 3 1 3 1 | 1 3 1 2 | 144 59 | (+) 10355 | -0.007930 |
| 3 1 3 1 | 1 3 1 2 | 144 59 | (-) 10355 | -0.009503 |
| 3 1 3 1 | 2 3 1 2 | 145 59 | (+) 10499 | 0.014119 |
| 3 1 3 1 | 2 3 1 2 | 145 59 | (-) 10499 | 0.016963 |
| 3 1 3 1 | 3 3 1 2 | 146 59 | (+) 10644 | -0.014159 |
| 3 1 3 1 | 3 3 1 2 | 146 59 | (-) 10644 | -0.016330 |
| 3 1 3 1 | 4 3 1 2 | 147 59 | (+) 10790 | 0.016972 |
| 3 1 3 1 | 4 3 1 2 | 147 59 | (-) 10790 | 0.020076 |
| 3 1 3 1 | 7 3 1 2 | 150 59 | (+) 11234 | -0.015175 |
| 3 1 3 1 | 7 3 1 2 | 150 59 | (-) 11234 | -0.018181 |
| 3 1 3 1 | 8 3 1 2 | 151 59 | (+) 11384 | -0.010263 |
| 3 1 3 1 | 8 3 1 2 | 151 59 | (-) 11384 | -0.011862 |
| 3 1 3 1 | 10 3 1 2 | 153 59 | (+) 11687 | -0.009432 |
| 3 1 3 1 | 10 3 1 2 | 153 59 | (-) 11687 | -0.011249 |
| 3 1 3 1 | 15 3 1 2 | 158 59 | (-) 12462 | -0.007414 |
| 3 1 3 1 | 2 6 1 2 | 145 62 | (-) 10502 | -0.007171 |
| 3 1 3 1 | 4 6 1 2 | 147 62 | (+) 10793 | -0.007233 |
| 3 1 3 1 | 4 6 1 2 | 147 62 | (-) 10793 | -0.009041 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9471
Printed all single excitations greater than 0.196876
Printed all double excitations greater than 0.007042
*******************************************************************************
--------------------------
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= 0.385660
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3037394131 8.2651698690
2 0.3518984517 9.5756439722
3 0.3851294063 10.4799042441
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.890056960357612
@@ 2 2 -106.841897921733121
@@ 2 3 -106.808666967183470
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2652 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2853 %
Double Excitation Contribution : 7.7147 %
||T1||/||T2|| : 3.4587
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 | | 0.749106 |
| 1 2 | 3 1 | 65 | | 0.489160 |
| 1 2 | 6 1 | 68 | | -0.202405 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 26 2 2 | 49 82 | 10903 | -0.055565 |
| 2 1 1 1 | 19 26 2 2 | 50 82 | 10904 | 0.064363 |
| 2 1 1 1 | 22 26 2 2 | 53 82 | 10907 | -0.062890 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9234
Printed all single excitations greater than 0.192130
Printed all double excitations greater than 0.055551
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5756 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2076 %
Double Excitation Contribution : 7.7924 %
||T1||/||T2|| : 3.4399
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 | | 0.754089 |
| 2 1 | 2 2 | 33 | | -0.511704 |
| 2 1 | 3 2 | 34 | | 0.211372 |
| 2 1 | 4 2 | 35 | | -0.196134 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 42 1 1 | 16 42 | 5510 | 0.056758 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | 5513 | -0.058383 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | 5544 | -0.057616 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.192050
Printed all double excitations greater than 0.055830
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.4799 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6904 %
Double Excitation Contribution : 7.3096 %
||T1||/||T2|| : 3.5610
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 | | 0.798715 |
| 1 2 | 4 1 | 66 | | -0.376398 |
| 1 2 | 7 1 | 69 | | -0.235374 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 27 27 1 2 | 89 83 | 11077 | -0.060491 |
| 1 1 2 1 | 28 27 1 2 | 90 83 | 11078 | 0.060960 |
| 1 1 2 1 | 31 27 1 2 | 93 83 | 11081 | -0.068595 |
| 4 1 3 1 | 6 27 1 2 | 124 83 | 11112 | -0.057669 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9222
Printed all single excitations greater than 0.192552
Printed all double excitations greater than 0.054072
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= 0.385129
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.303738 8.265143
2 0.351897 9.575610
3 0.385128 10.479871
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 -106.808668181377655
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2651 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2853 %
Double Excitation Contribution : 7.7147 %
||T1||/||T2|| : 3.4587
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 | | 0.749106 |
| 1 2 | 3 1 | 65 | | 0.489160 |
| 1 2 | 6 1 | 68 | | -0.202405 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 26 2 2 | 49 82 | 10903 | -0.055565 |
| 2 1 1 1 | 19 26 2 2 | 50 82 | 10904 | 0.064363 |
| 2 1 1 1 | 22 26 2 2 | 53 82 | 10907 | -0.062890 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9234
Printed all single excitations greater than 0.192130
Printed all double excitations greater than 0.055551
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5756 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2076 %
Double Excitation Contribution : 7.7924 %
||T1||/||T2|| : 3.4399
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 | | 0.754089 |
| 2 1 | 2 2 | 33 | | -0.511704 |
| 2 1 | 3 2 | 34 | | 0.211372 |
| 2 1 | 4 2 | 35 | | -0.196134 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 42 1 1 | 16 42 | 5510 | 0.056758 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | 5513 | -0.058383 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | 5544 | -0.057616 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.192050
Printed all double excitations greater than 0.055830
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.4799 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6904 %
Double Excitation Contribution : 7.3096 %
||T1||/||T2|| : 3.5610
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 | | 0.798715 |
| 1 2 | 4 1 | 66 | | -0.376399 |
| 1 2 | 7 1 | 69 | | -0.235374 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 27 27 1 2 | 89 83 | 11077 | -0.060491 |
| 1 1 2 1 | 28 27 1 2 | 90 83 | 11078 | 0.060960 |
| 1 1 2 1 | 31 27 1 2 | 93 83 | 11081 | -0.068595 |
| 4 1 3 1 | 6 27 1 2 | 124 83 | 11112 | -0.057669 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9222
Printed all single excitations greater than 0.192552
Printed all double excitations greater than 0.054072
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= 0.351897
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.303744 8.265285
2 0.351926 9.576383
Converged root to diff. -0.000028 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -106.841870749178696
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2653 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3585 %
Double Excitation Contribution : 7.6415 %
||T1||/||T2|| : 3.4766
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 | | 0.749435 |
| 1 2 | 3 1 | 65 | | 0.489340 |
| 1 2 | 6 1 | 68 | | -0.202451 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 26 2 2 | 50 82 | 10904 | 0.064002 |
| 2 1 1 1 | 22 26 2 2 | 53 82 | 10907 | -0.062669 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9220
Printed all single excitations greater than 0.192207
Printed all double excitations greater than 0.055286
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5764 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2896 %
Double Excitation Contribution : 7.7104 %
||T1||/||T2|| : 3.4597
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 | | 0.754512 |
| 2 1 | 2 2 | 33 | | -0.511851 |
| 2 1 | 3 2 | 34 | | 0.211471 |
| 2 1 | 4 2 | 35 | | -0.196108 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 42 1 1 | 16 42 | 5510 | 0.056300 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | 5513 | -0.058101 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | 5544 | -0.057330 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9614
Printed all single excitations greater than 0.192135
Printed all double excitations greater than 0.055535
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.303744
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.303749 8.265418
Converged root to diff. -0.000005 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -106.890047858577901
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2654 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4572 %
Double Excitation Contribution : 7.5428 %
||T1||/||T2|| : 3.5011
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 | | 0.749866 |
| 1 2 | 3 1 | 65 | | 0.489575 |
| 1 2 | 6 1 | 68 | | -0.202524 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 26 2 2 | 50 82 | 10904 | 0.063514 |
| 2 1 1 1 | 22 26 2 2 | 53 82 | 10907 | -0.062368 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9225
Printed all single excitations greater than 0.192309
Printed all double excitations greater than 0.054928
*******************************************************************************
--------------------------
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= 0.382888
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3012299397 8.1968836235
2 0.3501463885 9.5279679070
3 0.3827308519 10.4146362606
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.892566433779351
@@ 2 2 -106.843649984943994
@@ 2 3 -106.811065521515587
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1969 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3611 %
Double Excitation Contribution (+/-): 0.7359 % / 1.9031 %
||T1||/||T2|| : 6.0741
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 | | 0.756024 |
| 1 2 | 3 1 | 65 | | 0.500789 |
| 1 2 | 6 1 | 68 | | -0.208674 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 26 1 2 | 3 82 | (-) 10857 | 0.019738 |
| 2 1 1 1 | 6 26 1 2 | 6 82 | (-) 10860 | 0.015491 |
| 2 1 1 1 | 8 26 1 2 | 8 82 | (-) 10862 | -0.009630 |
| 2 1 1 1 | 12 26 1 2 | 12 82 | (-) 10866 | 0.010353 |
| 2 1 1 1 | 20 26 1 2 | 20 82 | (-) 10874 | -0.007850 |
| 2 1 1 1 | 16 26 2 2 | 47 82 | (-) 10901 | 0.014498 |
| 2 1 1 1 | 17 26 2 2 | 48 82 | (-) 10902 | -0.025648 |
| 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | 0.027178 |
| 2 1 1 1 | 19 26 2 2 | 50 82 | (-) 10904 | -0.030874 |
| 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | 0.031123 |
| 2 1 1 1 | 23 26 2 2 | 54 82 | (-) 10908 | 0.018440 |
| 2 1 1 1 | 24 26 2 2 | 55 82 | (-) 10909 | -0.009062 |
| 2 1 1 1 | 25 26 2 2 | 56 82 | (-) 10910 | 0.019803 |
| 2 1 1 1 | 28 26 2 2 | 59 82 | (-) 10913 | 0.011583 |
| 2 1 1 1 | 30 26 2 2 | 61 82 | (-) 10915 | 0.011305 |
| 2 1 1 1 | 28 28 1 2 | 28 84 | (-) 11150 | -0.006784 |
| 2 1 1 1 | 2 29 1 2 | 2 85 | (-) 11258 | 0.013071 |
| 2 1 1 1 | 5 29 1 2 | 5 85 | (-) 11261 | 0.007696 |
| 2 1 1 1 | 7 29 1 2 | 7 85 | (-) 11263 | 0.007565 |
| 2 1 1 1 | 24 29 1 2 | 24 85 | (+) 11280 | -0.007548 |
| 2 1 1 1 | 24 29 1 2 | 24 85 | (-) 11280 | 0.009030 |
| 2 1 1 1 | 25 29 1 2 | 25 85 | (+) 11281 | 0.013438 |
| 2 1 1 1 | 25 29 1 2 | 25 85 | (-) 11281 | -0.016074 |
| 2 1 1 1 | 26 29 1 2 | 26 85 | (+) 11282 | -0.013399 |
| 2 1 1 1 | 26 29 1 2 | 26 85 | (-) 11282 | 0.015468 |
| 2 1 1 1 | 27 29 1 2 | 27 85 | (+) 11283 | 0.016142 |
| 2 1 1 1 | 27 29 1 2 | 27 85 | (-) 11283 | -0.019019 |
| 2 1 1 1 | 30 29 1 2 | 30 85 | (+) 11286 | -0.014236 |
| 2 1 1 1 | 30 29 1 2 | 30 85 | (-) 11286 | 0.016820 |
| 2 1 1 1 | 31 29 1 2 | 31 85 | (+) 11287 | -0.009728 |
| 2 1 1 1 | 31 29 1 2 | 31 85 | (-) 11287 | 0.011300 |
| 2 1 1 1 | 2 29 2 2 | 33 85 | (+) 11289 | -0.008796 |
| 2 1 1 1 | 2 29 2 2 | 33 85 | (-) 11289 | 0.010610 |
| 2 1 1 1 | 26 32 2 2 | 57 88 | (+) 11715 | 0.007473 |
| 2 1 1 1 | 11 33 1 2 | 11 89 | (-) 11803 | 0.006880 |
| 2 1 1 1 | 13 33 1 2 | 13 89 | (+) 11805 | -0.006759 |
| 2 1 1 1 | 13 33 1 2 | 13 89 | (-) 11805 | 0.008655 |
| 2 1 1 1 | 22 42 2 2 | 53 98 | (+) 13051 | -0.007706 |
| 2 1 1 1 | 24 45 2 2 | 55 101 | (+) 13455 | 0.013583 |
| 2 1 1 1 | 26 45 2 2 | 57 101 | (+) 13457 | 0.008775 |
| 2 1 1 1 | 1 48 1 2 | 1 104 | (+) 13803 | -0.007933 |
| 2 1 1 1 | 27 53 1 2 | 27 109 | (+) 14499 | 0.009247 |
| 2 1 1 1 | 29 53 1 2 | 29 109 | (+) 14501 | 0.006530 |
| 1 1 2 1 | 14 25 1 2 | 76 81 | (-) 10796 | 0.008767 |
| 1 1 2 1 | 20 25 1 2 | 82 81 | (-) 10802 | -0.010191 |
| 1 1 2 1 | 30 25 1 2 | 92 81 | (-) 10812 | 0.007320 |
| 1 1 2 1 | 1 26 1 2 | 63 82 | (-) 10917 | 0.008502 |
| 1 1 2 1 | 16 26 1 2 | 78 82 | (+) 10932 | -0.012317 |
| 1 1 2 1 | 16 26 1 2 | 78 82 | (-) 10932 | 0.013934 |
| 1 1 2 1 | 17 26 1 2 | 79 82 | (+) 10933 | 0.021358 |
| 1 1 2 1 | 17 26 1 2 | 79 82 | (-) 10933 | -0.024307 |
| 1 1 2 1 | 18 26 1 2 | 80 82 | (+) 10934 | -0.021826 |
| 1 1 2 1 | 18 26 1 2 | 80 82 | (-) 10934 | 0.024456 |
| 1 1 2 1 | 19 26 1 2 | 81 82 | (+) 10935 | 0.024502 |
| 1 1 2 1 | 19 26 1 2 | 81 82 | (-) 10935 | -0.028018 |
| 1 1 2 1 | 22 26 1 2 | 84 82 | (+) 10938 | -0.022933 |
| 1 1 2 1 | 22 26 1 2 | 84 82 | (-) 10938 | 0.026463 |
| 1 1 2 1 | 23 26 1 2 | 85 82 | (+) 10939 | -0.013549 |
| 1 1 2 1 | 23 26 1 2 | 85 82 | (-) 10939 | 0.015726 |
| 1 1 2 1 | 24 26 1 2 | 86 82 | (-) 10940 | -0.006907 |
| 1 1 2 1 | 25 26 1 2 | 87 82 | (+) 10941 | -0.013347 |
| 1 1 2 1 | 25 26 1 2 | 87 82 | (-) 10941 | 0.015951 |
| 1 1 2 1 | 28 26 1 2 | 90 82 | (+) 10944 | -0.007625 |
| 1 1 2 1 | 28 26 1 2 | 90 82 | (-) 10944 | 0.009198 |
| 1 1 2 1 | 30 26 1 2 | 92 82 | (+) 10946 | -0.007680 |
| 1 1 2 1 | 30 26 1 2 | 92 82 | (-) 10946 | 0.009130 |
| 1 1 2 1 | 27 27 1 2 | 89 83 | (-) 11077 | 0.006671 |
| 1 1 2 1 | 28 27 1 2 | 90 83 | (-) 11078 | -0.006965 |
| 1 1 2 1 | 31 27 1 2 | 93 83 | (-) 11081 | 0.007918 |
| 1 1 2 1 | 15 28 1 2 | 77 84 | (-) 11199 | -0.013025 |
| 1 1 2 1 | 21 28 1 2 | 83 84 | (-) 11205 | 0.012538 |
| 1 1 2 1 | 24 28 1 2 | 86 84 | (-) 11208 | 0.010082 |
| 1 1 2 1 | 30 28 1 2 | 92 84 | (-) 11214 | 0.007269 |
| 1 1 2 1 | 54 32 1 2 | 116 88 | (-) 11774 | 0.008515 |
| 1 1 2 1 | 35 33 1 2 | 97 89 | (+) 11889 | -0.018561 |
| 1 1 2 1 | 37 33 1 2 | 99 89 | (+) 11891 | -0.011240 |
| 1 1 2 1 | 19 34 1 2 | 81 90 | (+) 12007 | 0.006926 |
| 1 1 2 1 | 21 37 1 2 | 83 93 | (+) 12411 | -0.008518 |
| 1 1 2 1 | 7 41 1 2 | 69 97 | (+) 12933 | 0.017537 |
| 1 1 2 1 | 9 41 1 2 | 71 97 | (+) 12935 | 0.011038 |
| 4 1 3 1 | 8 25 1 2 | 126 81 | (-) 10846 | 0.006780 |
| 4 1 3 1 | 12 25 1 2 | 130 81 | (-) 10850 | 0.006854 |
| 4 1 3 1 | 13 25 1 2 | 131 81 | (-) 10851 | -0.021067 |
| 4 1 3 1 | 16 25 1 2 | 134 81 | (-) 10854 | -0.009419 |
| 4 1 3 1 | 6 27 1 2 | 124 83 | (-) 11112 | 0.006944 |
| 4 1 3 1 | 9 28 1 2 | 127 84 | (-) 11249 | 0.009147 |
| 4 1 3 1 | 10 28 1 2 | 128 84 | (-) 11250 | -0.016444 |
| 4 1 3 1 | 11 28 1 2 | 129 84 | (-) 11251 | 0.017186 |
| 4 1 3 1 | 12 28 1 2 | 130 84 | (-) 11252 | -0.020366 |
| 4 1 3 1 | 15 28 1 2 | 133 84 | (-) 11255 | 0.019828 |
| 4 1 3 1 | 16 28 1 2 | 134 84 | (-) 11256 | 0.012829 |
| 4 1 3 1 | 1 32 1 2 | 119 88 | (-) 11777 | -0.007530 |
| 1 2 2 2 | 55 5 1 1 | 117 117 | (-) 15661 | 0.007617 |
| 1 3 2 3 | 21 21 1 1 | 83 164 | (-) 21925 | -0.007617 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9412
Printed all single excitations greater than 0.197343
Printed all double excitations greater than 0.006498
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5280 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1105 %
Double Excitation Contribution (+/-): 0.9227 % / 1.9668 %
||T1||/||T2|| : 5.7972
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 | | 0.760194 |
| 2 1 | 2 2 | 33 | | -0.532700 |
| 2 1 | 3 2 | 34 | | 0.225670 |
| 2 1 | 4 2 | 35 | | -0.214298 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 41 2 1 | 41 41 | (-) 5401 | -0.007103 |
| 2 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | 0.009464 |
| 2 1 1 1 | 17 41 2 1 | 48 41 | (+) 5408 | 0.007788 |
| 2 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | -0.010829 |
| 2 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | 0.009479 |
| 2 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.013753 |
| 2 1 1 1 | 14 42 1 1 | 14 42 | (+) 5508 | 0.014292 |
| 2 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | -0.024443 |
| 2 1 1 1 | 15 42 1 1 | 15 42 | (+) 5509 | -0.021152 |
| 2 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.026139 |
| 2 1 1 1 | 16 42 1 1 | 16 42 | (+) 5510 | 0.022689 |
| 2 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | -0.027984 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | (+) 5513 | -0.025220 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.029131 |
| 2 1 1 1 | 20 42 1 1 | 20 42 | (+) 5514 | -0.012581 |
| 2 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | 0.014879 |
| 2 1 1 1 | 22 42 1 1 | 22 42 | (+) 5516 | -0.014248 |
| 2 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | 0.016599 |
| 2 1 1 1 | 25 42 1 1 | 25 42 | (+) 5519 | -0.008238 |
| 2 1 1 1 | 25 42 1 1 | 25 42 | (-) 5519 | 0.009737 |
| 2 1 1 1 | 27 42 1 1 | 27 42 | (+) 5521 | -0.008318 |
| 2 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | 0.010767 |
| 2 1 1 1 | 13 42 2 1 | 44 42 | (+) 5538 | -0.013644 |
| 2 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.014559 |
| 2 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | 0.023084 |
| 2 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | -0.024950 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | -0.024113 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.026307 |
| 2 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | 0.025309 |
| 2 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | -0.028086 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.025303 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.029003 |
| 2 1 1 1 | 20 42 2 1 | 51 42 | (+) 5545 | -0.012896 |
| 2 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | 0.014870 |
| 2 1 1 1 | 21 42 2 1 | 52 42 | (-) 5546 | -0.006829 |
| 2 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | -0.014107 |
| 2 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | 0.016528 |
| 2 1 1 1 | 25 42 2 1 | 56 42 | (+) 5550 | -0.008101 |
| 2 1 1 1 | 25 42 2 1 | 56 42 | (-) 5550 | 0.009686 |
| 2 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | -0.008140 |
| 2 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | 0.010698 |
| 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.016588 |
| 2 1 1 1 | 6 43 1 1 | 6 43 | (-) 5634 | 0.007734 |
| 2 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.017162 |
| 2 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | -0.013502 |
| 2 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | 0.008061 |
| 2 1 1 1 | 18 43 1 1 | 18 43 | (-) 5646 | -0.009693 |
| 2 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | -0.007854 |
| 2 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.015837 |
| 2 1 1 1 | 24 43 2 1 | 55 43 | (+) 5683 | 0.010262 |
| 2 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | -0.016381 |
| 2 1 1 1 | 25 43 2 1 | 56 43 | (+) 5684 | -0.012767 |
| 2 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | 0.019535 |
| 2 1 1 1 | 28 43 2 1 | 59 43 | (+) 5687 | 0.016007 |
| 2 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.018869 |
| 2 1 1 1 | 29 43 2 1 | 60 43 | (+) 5688 | 0.009279 |
| 2 1 1 1 | 29 43 2 1 | 60 43 | (-) 5688 | -0.011340 |
| 2 1 1 1 | 31 43 2 1 | 62 43 | (+) 5690 | 0.009886 |
| 2 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | -0.011400 |
| 2 1 1 1 | 18 44 2 1 | 49 44 | (-) 5811 | 0.006958 |
| 2 1 1 1 | 2 46 1 1 | 2 46 | (-) 6032 | 0.007065 |
| 2 1 1 1 | 2 46 2 1 | 33 46 | (-) 6063 | 0.007442 |
| 1 1 2 1 | 30 41 1 1 | 92 41 | (-) 5452 | 0.008406 |
| 1 1 2 1 | 34 41 1 1 | 96 41 | (-) 5456 | 0.009600 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | -0.025869 |
| 1 1 2 1 | 38 41 1 1 | 100 41 | (-) 5460 | -0.012436 |
| 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | 0.026073 |
| 1 1 2 1 | 44 41 1 1 | 106 41 | (-) 5466 | 0.020080 |
| 1 1 2 1 | 46 41 1 1 | 108 41 | (-) 5468 | -0.013175 |
| 1 1 2 1 | 50 41 1 1 | 112 41 | (-) 5472 | 0.013502 |
| 1 1 2 1 | 52 41 1 1 | 114 41 | (-) 5474 | 0.007357 |
| 1 1 2 1 | 26 42 1 1 | 88 42 | (-) 5582 | 0.007466 |
| 1 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | -0.007514 |
| 1 1 2 1 | 22 43 1 1 | 84 43 | (+) 5712 | 0.008840 |
| 1 1 2 1 | 22 43 1 1 | 84 43 | (-) 5712 | -0.009584 |
| 1 1 2 1 | 23 43 1 1 | 85 43 | (+) 5713 | -0.015470 |
| 1 1 2 1 | 23 43 1 1 | 85 43 | (-) 5713 | 0.016883 |
| 1 1 2 1 | 24 43 1 1 | 86 43 | (+) 5714 | 0.015238 |
| 1 1 2 1 | 24 43 1 1 | 86 43 | (-) 5714 | -0.016912 |
| 1 1 2 1 | 25 43 1 1 | 87 43 | (+) 5715 | -0.017770 |
| 1 1 2 1 | 25 43 1 1 | 87 43 | (-) 5715 | 0.019713 |
| 1 1 2 1 | 28 43 1 1 | 90 43 | (+) 5718 | 0.016215 |
| 1 1 2 1 | 28 43 1 1 | 90 43 | (-) 5718 | -0.018864 |
| 1 1 2 1 | 29 43 1 1 | 91 43 | (+) 5719 | 0.009967 |
| 1 1 2 1 | 29 43 1 1 | 91 43 | (-) 5719 | -0.011245 |
| 1 1 2 1 | 31 43 1 1 | 93 43 | (+) 5721 | 0.009651 |
| 1 1 2 1 | 31 43 1 1 | 93 43 | (-) 5721 | -0.011312 |
| 1 1 2 1 | 36 43 1 1 | 98 43 | (-) 5726 | -0.007448 |
| 1 1 2 1 | 37 44 1 1 | 99 44 | (-) 5861 | 0.007786 |
| 4 1 3 1 | 2 41 1 1 | 120 41 | (-) 5480 | -0.010152 |
| 4 1 3 1 | 12 44 1 1 | 130 44 | (-) 5892 | 0.007719 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.197089
Printed all double excitations greater than 0.006799
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.4146 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4149 %
Double Excitation Contribution (+/-): 0.7296 % / 1.8555 %
||T1||/||T2|| : 6.1387
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 | | -0.213810 |
| 1 2 | 2 1 | 64 | | 0.792809 |
| 1 2 | 4 1 | 66 | | -0.399092 |
| 1 2 | 7 1 | 69 | | -0.258372 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 31 27 1 2 | 93 83 | (-) 11081 | 0.033323 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9494
Printed all single excitations greater than 0.197398
Printed all double excitations greater than 0.032156
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= 0.382731
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.301228 8.196844
2 0.350145 9.527924
3 0.382729 10.414599
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 -106.811066904129603
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1968 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3611 %
Double Excitation Contribution (+/-): 0.7359 % / 1.9031 %
||T1||/||T2|| : 6.0741
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 | | 0.756024 |
| 1 2 | 3 1 | 65 | | 0.500789 |
| 1 2 | 6 1 | 68 | | -0.208674 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 26 1 2 | 3 82 | (-) 10857 | 0.019738 |
| 2 1 1 1 | 6 26 1 2 | 6 82 | (-) 10860 | 0.015491 |
| 2 1 1 1 | 8 26 1 2 | 8 82 | (-) 10862 | -0.009630 |
| 2 1 1 1 | 12 26 1 2 | 12 82 | (-) 10866 | 0.010353 |
| 2 1 1 1 | 20 26 1 2 | 20 82 | (-) 10874 | -0.007850 |
| 2 1 1 1 | 16 26 2 2 | 47 82 | (-) 10901 | 0.014498 |
| 2 1 1 1 | 17 26 2 2 | 48 82 | (-) 10902 | -0.025648 |
| 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | 0.027178 |
| 2 1 1 1 | 19 26 2 2 | 50 82 | (-) 10904 | -0.030874 |
| 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | 0.031123 |
| 2 1 1 1 | 23 26 2 2 | 54 82 | (-) 10908 | 0.018440 |
| 2 1 1 1 | 24 26 2 2 | 55 82 | (-) 10909 | -0.009062 |
| 2 1 1 1 | 25 26 2 2 | 56 82 | (-) 10910 | 0.019803 |
| 2 1 1 1 | 28 26 2 2 | 59 82 | (-) 10913 | 0.011583 |
| 2 1 1 1 | 30 26 2 2 | 61 82 | (-) 10915 | 0.011305 |
| 2 1 1 1 | 28 28 1 2 | 28 84 | (-) 11150 | -0.006784 |
| 2 1 1 1 | 2 29 1 2 | 2 85 | (-) 11258 | 0.013071 |
| 2 1 1 1 | 5 29 1 2 | 5 85 | (-) 11261 | 0.007696 |
| 2 1 1 1 | 7 29 1 2 | 7 85 | (-) 11263 | 0.007565 |
| 2 1 1 1 | 24 29 1 2 | 24 85 | (+) 11280 | -0.007548 |
| 2 1 1 1 | 24 29 1 2 | 24 85 | (-) 11280 | 0.009030 |
| 2 1 1 1 | 25 29 1 2 | 25 85 | (+) 11281 | 0.013438 |
| 2 1 1 1 | 25 29 1 2 | 25 85 | (-) 11281 | -0.016074 |
| 2 1 1 1 | 26 29 1 2 | 26 85 | (+) 11282 | -0.013399 |
| 2 1 1 1 | 26 29 1 2 | 26 85 | (-) 11282 | 0.015468 |
| 2 1 1 1 | 27 29 1 2 | 27 85 | (+) 11283 | 0.016142 |
| 2 1 1 1 | 27 29 1 2 | 27 85 | (-) 11283 | -0.019019 |
| 2 1 1 1 | 30 29 1 2 | 30 85 | (+) 11286 | -0.014236 |
| 2 1 1 1 | 30 29 1 2 | 30 85 | (-) 11286 | 0.016820 |
| 2 1 1 1 | 31 29 1 2 | 31 85 | (+) 11287 | -0.009728 |
| 2 1 1 1 | 31 29 1 2 | 31 85 | (-) 11287 | 0.011300 |
| 2 1 1 1 | 2 29 2 2 | 33 85 | (+) 11289 | -0.008796 |
| 2 1 1 1 | 2 29 2 2 | 33 85 | (-) 11289 | 0.010610 |
| 2 1 1 1 | 26 32 2 2 | 57 88 | (+) 11715 | 0.007473 |
| 2 1 1 1 | 11 33 1 2 | 11 89 | (-) 11803 | 0.006880 |
| 2 1 1 1 | 13 33 1 2 | 13 89 | (+) 11805 | -0.006759 |
| 2 1 1 1 | 13 33 1 2 | 13 89 | (-) 11805 | 0.008655 |
| 2 1 1 1 | 22 42 2 2 | 53 98 | (+) 13051 | -0.007706 |
| 2 1 1 1 | 24 45 2 2 | 55 101 | (+) 13455 | 0.013583 |
| 2 1 1 1 | 26 45 2 2 | 57 101 | (+) 13457 | 0.008775 |
| 2 1 1 1 | 1 48 1 2 | 1 104 | (+) 13803 | -0.007933 |
| 2 1 1 1 | 27 53 1 2 | 27 109 | (+) 14499 | 0.009247 |
| 2 1 1 1 | 29 53 1 2 | 29 109 | (+) 14501 | 0.006530 |
| 1 1 2 1 | 14 25 1 2 | 76 81 | (-) 10796 | 0.008767 |
| 1 1 2 1 | 20 25 1 2 | 82 81 | (-) 10802 | -0.010191 |
| 1 1 2 1 | 30 25 1 2 | 92 81 | (-) 10812 | 0.007320 |
| 1 1 2 1 | 1 26 1 2 | 63 82 | (-) 10917 | 0.008502 |
| 1 1 2 1 | 16 26 1 2 | 78 82 | (+) 10932 | -0.012317 |
| 1 1 2 1 | 16 26 1 2 | 78 82 | (-) 10932 | 0.013934 |
| 1 1 2 1 | 17 26 1 2 | 79 82 | (+) 10933 | 0.021358 |
| 1 1 2 1 | 17 26 1 2 | 79 82 | (-) 10933 | -0.024307 |
| 1 1 2 1 | 18 26 1 2 | 80 82 | (+) 10934 | -0.021826 |
| 1 1 2 1 | 18 26 1 2 | 80 82 | (-) 10934 | 0.024456 |
| 1 1 2 1 | 19 26 1 2 | 81 82 | (+) 10935 | 0.024502 |
| 1 1 2 1 | 19 26 1 2 | 81 82 | (-) 10935 | -0.028018 |
| 1 1 2 1 | 22 26 1 2 | 84 82 | (+) 10938 | -0.022933 |
| 1 1 2 1 | 22 26 1 2 | 84 82 | (-) 10938 | 0.026463 |
| 1 1 2 1 | 23 26 1 2 | 85 82 | (+) 10939 | -0.013549 |
| 1 1 2 1 | 23 26 1 2 | 85 82 | (-) 10939 | 0.015726 |
| 1 1 2 1 | 24 26 1 2 | 86 82 | (-) 10940 | -0.006907 |
| 1 1 2 1 | 25 26 1 2 | 87 82 | (+) 10941 | -0.013347 |
| 1 1 2 1 | 25 26 1 2 | 87 82 | (-) 10941 | 0.015951 |
| 1 1 2 1 | 28 26 1 2 | 90 82 | (+) 10944 | -0.007625 |
| 1 1 2 1 | 28 26 1 2 | 90 82 | (-) 10944 | 0.009198 |
| 1 1 2 1 | 30 26 1 2 | 92 82 | (+) 10946 | -0.007680 |
| 1 1 2 1 | 30 26 1 2 | 92 82 | (-) 10946 | 0.009130 |
| 1 1 2 1 | 27 27 1 2 | 89 83 | (-) 11077 | 0.006671 |
| 1 1 2 1 | 28 27 1 2 | 90 83 | (-) 11078 | -0.006965 |
| 1 1 2 1 | 31 27 1 2 | 93 83 | (-) 11081 | 0.007918 |
| 1 1 2 1 | 15 28 1 2 | 77 84 | (-) 11199 | -0.013025 |
| 1 1 2 1 | 21 28 1 2 | 83 84 | (-) 11205 | 0.012538 |
| 1 1 2 1 | 24 28 1 2 | 86 84 | (-) 11208 | 0.010082 |
| 1 1 2 1 | 30 28 1 2 | 92 84 | (-) 11214 | 0.007269 |
| 1 1 2 1 | 54 32 1 2 | 116 88 | (-) 11774 | 0.008515 |
| 1 1 2 1 | 35 33 1 2 | 97 89 | (+) 11889 | -0.018561 |
| 1 1 2 1 | 37 33 1 2 | 99 89 | (+) 11891 | -0.011240 |
| 1 1 2 1 | 19 34 1 2 | 81 90 | (+) 12007 | 0.006926 |
| 1 1 2 1 | 21 37 1 2 | 83 93 | (+) 12411 | -0.008518 |
| 1 1 2 1 | 7 41 1 2 | 69 97 | (+) 12933 | 0.017537 |
| 1 1 2 1 | 9 41 1 2 | 71 97 | (+) 12935 | 0.011038 |
| 4 1 3 1 | 8 25 1 2 | 126 81 | (-) 10846 | 0.006780 |
| 4 1 3 1 | 12 25 1 2 | 130 81 | (-) 10850 | 0.006854 |
| 4 1 3 1 | 13 25 1 2 | 131 81 | (-) 10851 | -0.021067 |
| 4 1 3 1 | 16 25 1 2 | 134 81 | (-) 10854 | -0.009419 |
| 4 1 3 1 | 6 27 1 2 | 124 83 | (-) 11112 | 0.006944 |
| 4 1 3 1 | 9 28 1 2 | 127 84 | (-) 11249 | 0.009147 |
| 4 1 3 1 | 10 28 1 2 | 128 84 | (-) 11250 | -0.016444 |
| 4 1 3 1 | 11 28 1 2 | 129 84 | (-) 11251 | 0.017186 |
| 4 1 3 1 | 12 28 1 2 | 130 84 | (-) 11252 | -0.020366 |
| 4 1 3 1 | 15 28 1 2 | 133 84 | (-) 11255 | 0.019828 |
| 4 1 3 1 | 16 28 1 2 | 134 84 | (-) 11256 | 0.012829 |
| 4 1 3 1 | 1 32 1 2 | 119 88 | (-) 11777 | -0.007530 |
| 1 2 2 2 | 55 5 1 1 | 117 117 | (-) 15661 | 0.007617 |
| 1 3 2 3 | 21 21 1 1 | 83 164 | (-) 21925 | -0.007617 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9412
Printed all single excitations greater than 0.197343
Printed all double excitations greater than 0.006498
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5279 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1105 %
Double Excitation Contribution (+/-): 0.9227 % / 1.9668 %
||T1||/||T2|| : 5.7972
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 | | 0.760194 |
| 2 1 | 2 2 | 33 | | -0.532700 |
| 2 1 | 3 2 | 34 | | 0.225670 |
| 2 1 | 4 2 | 35 | | -0.214298 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 41 2 1 | 41 41 | (-) 5401 | -0.007103 |
| 2 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | 0.009464 |
| 2 1 1 1 | 17 41 2 1 | 48 41 | (+) 5408 | 0.007788 |
| 2 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | -0.010829 |
| 2 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | 0.009479 |
| 2 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.013753 |
| 2 1 1 1 | 14 42 1 1 | 14 42 | (+) 5508 | 0.014292 |
| 2 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | -0.024443 |
| 2 1 1 1 | 15 42 1 1 | 15 42 | (+) 5509 | -0.021152 |
| 2 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.026139 |
| 2 1 1 1 | 16 42 1 1 | 16 42 | (+) 5510 | 0.022689 |
| 2 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | -0.027984 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | (+) 5513 | -0.025220 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.029131 |
| 2 1 1 1 | 20 42 1 1 | 20 42 | (+) 5514 | -0.012581 |
| 2 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | 0.014879 |
| 2 1 1 1 | 22 42 1 1 | 22 42 | (+) 5516 | -0.014248 |
| 2 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | 0.016599 |
| 2 1 1 1 | 25 42 1 1 | 25 42 | (+) 5519 | -0.008238 |
| 2 1 1 1 | 25 42 1 1 | 25 42 | (-) 5519 | 0.009737 |
| 2 1 1 1 | 27 42 1 1 | 27 42 | (+) 5521 | -0.008318 |
| 2 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | 0.010767 |
| 2 1 1 1 | 13 42 2 1 | 44 42 | (+) 5538 | -0.013644 |
| 2 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.014559 |
| 2 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | 0.023084 |
| 2 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | -0.024950 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | -0.024113 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.026307 |
| 2 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | 0.025309 |
| 2 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | -0.028086 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.025303 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.029003 |
| 2 1 1 1 | 20 42 2 1 | 51 42 | (+) 5545 | -0.012896 |
| 2 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | 0.014870 |
| 2 1 1 1 | 21 42 2 1 | 52 42 | (-) 5546 | -0.006829 |
| 2 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | -0.014107 |
| 2 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | 0.016528 |
| 2 1 1 1 | 25 42 2 1 | 56 42 | (+) 5550 | -0.008101 |
| 2 1 1 1 | 25 42 2 1 | 56 42 | (-) 5550 | 0.009686 |
| 2 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | -0.008140 |
| 2 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | 0.010698 |
| 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.016588 |
| 2 1 1 1 | 6 43 1 1 | 6 43 | (-) 5634 | 0.007734 |
| 2 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.017162 |
| 2 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | -0.013502 |
| 2 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | 0.008061 |
| 2 1 1 1 | 18 43 1 1 | 18 43 | (-) 5646 | -0.009693 |
| 2 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | -0.007854 |
| 2 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.015837 |
| 2 1 1 1 | 24 43 2 1 | 55 43 | (+) 5683 | 0.010262 |
| 2 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | -0.016381 |
| 2 1 1 1 | 25 43 2 1 | 56 43 | (+) 5684 | -0.012767 |
| 2 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | 0.019535 |
| 2 1 1 1 | 28 43 2 1 | 59 43 | (+) 5687 | 0.016007 |
| 2 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.018869 |
| 2 1 1 1 | 29 43 2 1 | 60 43 | (+) 5688 | 0.009279 |
| 2 1 1 1 | 29 43 2 1 | 60 43 | (-) 5688 | -0.011340 |
| 2 1 1 1 | 31 43 2 1 | 62 43 | (+) 5690 | 0.009886 |
| 2 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | -0.011400 |
| 2 1 1 1 | 18 44 2 1 | 49 44 | (-) 5811 | 0.006958 |
| 2 1 1 1 | 2 46 1 1 | 2 46 | (-) 6032 | 0.007065 |
| 2 1 1 1 | 2 46 2 1 | 33 46 | (-) 6063 | 0.007442 |
| 1 1 2 1 | 30 41 1 1 | 92 41 | (-) 5452 | 0.008406 |
| 1 1 2 1 | 34 41 1 1 | 96 41 | (-) 5456 | 0.009600 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | -0.025869 |
| 1 1 2 1 | 38 41 1 1 | 100 41 | (-) 5460 | -0.012436 |
| 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | 0.026073 |
| 1 1 2 1 | 44 41 1 1 | 106 41 | (-) 5466 | 0.020080 |
| 1 1 2 1 | 46 41 1 1 | 108 41 | (-) 5468 | -0.013175 |
| 1 1 2 1 | 50 41 1 1 | 112 41 | (-) 5472 | 0.013502 |
| 1 1 2 1 | 52 41 1 1 | 114 41 | (-) 5474 | 0.007357 |
| 1 1 2 1 | 26 42 1 1 | 88 42 | (-) 5582 | 0.007466 |
| 1 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | -0.007514 |
| 1 1 2 1 | 22 43 1 1 | 84 43 | (+) 5712 | 0.008840 |
| 1 1 2 1 | 22 43 1 1 | 84 43 | (-) 5712 | -0.009584 |
| 1 1 2 1 | 23 43 1 1 | 85 43 | (+) 5713 | -0.015470 |
| 1 1 2 1 | 23 43 1 1 | 85 43 | (-) 5713 | 0.016883 |
| 1 1 2 1 | 24 43 1 1 | 86 43 | (+) 5714 | 0.015238 |
| 1 1 2 1 | 24 43 1 1 | 86 43 | (-) 5714 | -0.016912 |
| 1 1 2 1 | 25 43 1 1 | 87 43 | (+) 5715 | -0.017770 |
| 1 1 2 1 | 25 43 1 1 | 87 43 | (-) 5715 | 0.019713 |
| 1 1 2 1 | 28 43 1 1 | 90 43 | (+) 5718 | 0.016215 |
| 1 1 2 1 | 28 43 1 1 | 90 43 | (-) 5718 | -0.018864 |
| 1 1 2 1 | 29 43 1 1 | 91 43 | (+) 5719 | 0.009967 |
| 1 1 2 1 | 29 43 1 1 | 91 43 | (-) 5719 | -0.011245 |
| 1 1 2 1 | 31 43 1 1 | 93 43 | (+) 5721 | 0.009651 |
| 1 1 2 1 | 31 43 1 1 | 93 43 | (-) 5721 | -0.011312 |
| 1 1 2 1 | 36 43 1 1 | 98 43 | (-) 5726 | -0.007448 |
| 1 1 2 1 | 37 44 1 1 | 99 44 | (-) 5861 | 0.007786 |
| 4 1 3 1 | 2 41 1 1 | 120 41 | (-) 5480 | -0.010152 |
| 4 1 3 1 | 12 44 1 1 | 130 44 | (-) 5892 | 0.007719 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.197089
Printed all double excitations greater than 0.006799
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.4146 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4149 %
Double Excitation Contribution (+/-): 0.7296 % / 1.8555 %
||T1||/||T2|| : 6.1387
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 | | -0.213809 |
| 1 2 | 2 1 | 64 | | 0.792809 |
| 1 2 | 4 1 | 66 | | -0.399092 |
| 1 2 | 7 1 | 69 | | -0.258373 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 31 27 1 2 | 93 83 | (-) 11081 | 0.033323 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9494
Printed all single excitations greater than 0.197398
Printed all double excitations greater than 0.032156
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= 0.350145
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.301214 8.196458
2 0.350156 9.528221
Converged root to diff. -0.000011 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -106.843640695310725
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1965 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3890 %
Double Excitation Contribution (+/-): 0.7264 % / 1.8846 %
||T1||/||T2|| : 6.1073
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 | | 0.756153 |
| 1 2 | 3 1 | 65 | | 0.500855 |
| 1 2 | 6 1 | 68 | | -0.208685 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 26 1 2 | 3 82 | (-) 10857 | 0.019630 |
| 2 1 1 1 | 6 26 1 2 | 6 82 | (-) 10860 | 0.015446 |
| 2 1 1 1 | 8 26 1 2 | 8 82 | (-) 10862 | -0.009607 |
| 2 1 1 1 | 12 26 1 2 | 12 82 | (-) 10866 | 0.010337 |
| 2 1 1 1 | 20 26 1 2 | 20 82 | (-) 10874 | -0.007862 |
| 2 1 1 1 | 16 26 2 2 | 47 82 | (-) 10901 | 0.014358 |
| 2 1 1 1 | 17 26 2 2 | 48 82 | (-) 10902 | -0.025435 |
| 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | 0.026986 |
| 2 1 1 1 | 19 26 2 2 | 50 82 | (-) 10904 | -0.030693 |
| 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | 0.031008 |
| 2 1 1 1 | 23 26 2 2 | 54 82 | (-) 10908 | 0.018379 |
| 2 1 1 1 | 24 26 2 2 | 55 82 | (-) 10909 | -0.009047 |
| 2 1 1 1 | 25 26 2 2 | 56 82 | (-) 10910 | 0.019776 |
| 2 1 1 1 | 28 26 2 2 | 59 82 | (-) 10913 | 0.011577 |
| 2 1 1 1 | 30 26 2 2 | 61 82 | (-) 10915 | 0.011306 |
| 2 1 1 1 | 28 28 1 2 | 28 84 | (-) 11150 | -0.006775 |
| 2 1 1 1 | 2 29 1 2 | 2 85 | (-) 11258 | 0.013054 |
| 2 1 1 1 | 5 29 1 2 | 5 85 | (-) 11261 | 0.007691 |
| 2 1 1 1 | 7 29 1 2 | 7 85 | (-) 11263 | 0.007564 |
| 2 1 1 1 | 24 29 1 2 | 24 85 | (+) 11280 | -0.007450 |
| 2 1 1 1 | 24 29 1 2 | 24 85 | (-) 11280 | 0.008931 |
| 2 1 1 1 | 25 29 1 2 | 25 85 | (+) 11281 | 0.013289 |
| 2 1 1 1 | 25 29 1 2 | 25 85 | (-) 11281 | -0.015926 |
| 2 1 1 1 | 26 29 1 2 | 26 85 | (+) 11282 | -0.013269 |
| 2 1 1 1 | 26 29 1 2 | 26 85 | (-) 11282 | 0.015339 |
| 2 1 1 1 | 27 29 1 2 | 27 85 | (+) 11283 | 0.016015 |
| 2 1 1 1 | 27 29 1 2 | 27 85 | (-) 11283 | -0.018894 |
| 2 1 1 1 | 30 29 1 2 | 30 85 | (+) 11286 | -0.014161 |
| 2 1 1 1 | 30 29 1 2 | 30 85 | (-) 11286 | 0.016745 |
| 2 1 1 1 | 31 29 1 2 | 31 85 | (+) 11287 | -0.009684 |
| 2 1 1 1 | 31 29 1 2 | 31 85 | (-) 11287 | 0.011256 |
| 2 1 1 1 | 2 29 2 2 | 33 85 | (+) 11289 | -0.008779 |
| 2 1 1 1 | 2 29 2 2 | 33 85 | (-) 11289 | 0.010592 |
| 2 1 1 1 | 26 32 2 2 | 57 88 | (+) 11715 | 0.007380 |
| 2 1 1 1 | 11 33 1 2 | 11 89 | (-) 11803 | 0.006824 |
| 2 1 1 1 | 13 33 1 2 | 13 89 | (+) 11805 | -0.006711 |
| 2 1 1 1 | 13 33 1 2 | 13 89 | (-) 11805 | 0.008608 |
| 2 1 1 1 | 22 42 2 2 | 53 98 | (+) 13051 | -0.007695 |
| 2 1 1 1 | 24 45 2 2 | 55 101 | (+) 13455 | 0.013536 |
| 2 1 1 1 | 26 45 2 2 | 57 101 | (+) 13457 | 0.008745 |
| 2 1 1 1 | 1 48 1 2 | 1 104 | (+) 13803 | -0.007911 |
| 2 1 1 1 | 27 53 1 2 | 27 109 | (+) 14499 | 0.009231 |
| 2 1 1 1 | 29 53 1 2 | 29 109 | (+) 14501 | 0.006518 |
| 1 1 2 1 | 14 25 1 2 | 76 81 | (-) 10796 | 0.008746 |
| 1 1 2 1 | 20 25 1 2 | 82 81 | (-) 10802 | -0.010180 |
| 1 1 2 1 | 30 25 1 2 | 92 81 | (-) 10812 | 0.007325 |
| 1 1 2 1 | 1 26 1 2 | 63 82 | (-) 10917 | 0.008513 |
| 1 1 2 1 | 16 26 1 2 | 78 82 | (+) 10932 | -0.012149 |
| 1 1 2 1 | 16 26 1 2 | 78 82 | (-) 10932 | 0.013771 |
| 1 1 2 1 | 17 26 1 2 | 79 82 | (+) 10933 | 0.021108 |
| 1 1 2 1 | 17 26 1 2 | 79 82 | (-) 10933 | -0.024063 |
| 1 1 2 1 | 18 26 1 2 | 80 82 | (+) 10934 | -0.021604 |
| 1 1 2 1 | 18 26 1 2 | 80 82 | (-) 10934 | 0.024241 |
| 1 1 2 1 | 19 26 1 2 | 81 82 | (+) 10935 | 0.024294 |
| 1 1 2 1 | 19 26 1 2 | 81 82 | (-) 10935 | -0.027816 |
| 1 1 2 1 | 22 26 1 2 | 84 82 | (+) 10938 | -0.022808 |
| 1 1 2 1 | 22 26 1 2 | 84 82 | (-) 10938 | 0.026340 |
| 1 1 2 1 | 23 26 1 2 | 85 82 | (+) 10939 | -0.013483 |
| 1 1 2 1 | 23 26 1 2 | 85 82 | (-) 10939 | 0.015660 |
| 1 1 2 1 | 24 26 1 2 | 86 82 | (-) 10940 | -0.006895 |
| 1 1 2 1 | 25 26 1 2 | 87 82 | (+) 10941 | -0.013322 |
| 1 1 2 1 | 25 26 1 2 | 87 82 | (-) 10941 | 0.015925 |
| 1 1 2 1 | 28 26 1 2 | 90 82 | (+) 10944 | -0.007620 |
| 1 1 2 1 | 28 26 1 2 | 90 82 | (-) 10944 | 0.009193 |
| 1 1 2 1 | 30 26 1 2 | 92 82 | (+) 10946 | -0.007682 |
| 1 1 2 1 | 30 26 1 2 | 92 82 | (-) 10946 | 0.009131 |
| 1 1 2 1 | 27 27 1 2 | 89 83 | (-) 11077 | 0.006628 |
| 1 1 2 1 | 28 27 1 2 | 90 83 | (-) 11078 | -0.006927 |
| 1 1 2 1 | 31 27 1 2 | 93 83 | (-) 11081 | 0.007892 |
| 1 1 2 1 | 15 28 1 2 | 77 84 | (-) 11199 | -0.012898 |
| 1 1 2 1 | 21 28 1 2 | 83 84 | (-) 11205 | 0.012473 |
| 1 1 2 1 | 24 28 1 2 | 86 84 | (-) 11208 | 0.010054 |
| 1 1 2 1 | 30 28 1 2 | 92 84 | (-) 11214 | 0.007257 |
| 1 1 2 1 | 54 32 1 2 | 116 88 | (-) 11774 | 0.008471 |
| 1 1 2 1 | 35 33 1 2 | 97 89 | (+) 11889 | -0.018347 |
| 1 1 2 1 | 37 33 1 2 | 99 89 | (+) 11891 | -0.011115 |
| 1 1 2 1 | 19 34 1 2 | 81 90 | (+) 12007 | 0.006905 |
| 1 1 2 1 | 21 37 1 2 | 83 93 | (+) 12411 | -0.008449 |
| 1 1 2 1 | 7 41 1 2 | 69 97 | (+) 12933 | 0.017426 |
| 1 1 2 1 | 9 41 1 2 | 71 97 | (+) 12935 | 0.010970 |
| 4 1 3 1 | 8 25 1 2 | 126 81 | (-) 10846 | 0.006683 |
| 4 1 3 1 | 12 25 1 2 | 130 81 | (-) 10850 | 0.006784 |
| 4 1 3 1 | 13 25 1 2 | 131 81 | (-) 10851 | -0.020852 |
| 4 1 3 1 | 16 25 1 2 | 134 81 | (-) 10854 | -0.009354 |
| 4 1 3 1 | 6 27 1 2 | 124 83 | (-) 11112 | 0.006916 |
| 4 1 3 1 | 9 28 1 2 | 127 84 | (-) 11249 | 0.009061 |
| 4 1 3 1 | 10 28 1 2 | 128 84 | (-) 11250 | -0.016313 |
| 4 1 3 1 | 11 28 1 2 | 129 84 | (-) 11251 | 0.017068 |
| 4 1 3 1 | 12 28 1 2 | 130 84 | (-) 11252 | -0.020252 |
| 4 1 3 1 | 15 28 1 2 | 133 84 | (-) 11255 | 0.019757 |
| 4 1 3 1 | 16 28 1 2 | 134 84 | (-) 11256 | 0.012789 |
| 4 1 3 1 | 1 32 1 2 | 119 88 | (-) 11777 | -0.007505 |
| 1 2 2 2 | 55 5 1 1 | 117 117 | (-) 15661 | 0.007613 |
| 1 3 2 3 | 21 21 1 1 | 83 164 | (-) 21925 | -0.007613 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9412
Printed all single excitations greater than 0.197372
Printed all double excitations greater than 0.006463
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5282 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1439 %
Double Excitation Contribution (+/-): 0.9104 % / 1.9457 %
||T1||/||T2|| : 5.8320
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 | | 0.760414 |
| 2 1 | 2 2 | 33 | | -0.532720 |
| 2 1 | 3 2 | 34 | | 0.225723 |
| 2 1 | 4 2 | 35 | | -0.214228 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 41 2 1 | 41 41 | (-) 5401 | -0.007080 |
| 2 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | 0.009439 |
| 2 1 1 1 | 17 41 2 1 | 48 41 | (+) 5408 | 0.007774 |
| 2 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | -0.010815 |
| 2 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | 0.009485 |
| 2 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.013566 |
| 2 1 1 1 | 14 42 1 1 | 14 42 | (+) 5508 | 0.014116 |
| 2 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | -0.024169 |
| 2 1 1 1 | 15 42 1 1 | 15 42 | (+) 5509 | -0.020927 |
| 2 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.025894 |
| 2 1 1 1 | 16 42 1 1 | 16 42 | (+) 5510 | 0.022483 |
| 2 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | -0.027758 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | (+) 5513 | -0.025075 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.028986 |
| 2 1 1 1 | 20 42 1 1 | 20 42 | (+) 5514 | -0.012515 |
| 2 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | 0.014809 |
| 2 1 1 1 | 21 42 1 1 | 21 42 | (-) 5515 | -0.006767 |
| 2 1 1 1 | 22 42 1 1 | 22 42 | (+) 5516 | -0.014221 |
| 2 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | 0.016573 |
| 2 1 1 1 | 25 42 1 1 | 25 42 | (+) 5519 | -0.008234 |
| 2 1 1 1 | 25 42 1 1 | 25 42 | (-) 5519 | 0.009733 |
| 2 1 1 1 | 27 42 1 1 | 27 42 | (+) 5521 | -0.008322 |
| 2 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | 0.010769 |
| 2 1 1 1 | 13 42 2 1 | 44 42 | (+) 5538 | -0.013451 |
| 2 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.014374 |
| 2 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | 0.022797 |
| 2 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | -0.024673 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | -0.023858 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.026058 |
| 2 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | 0.025076 |
| 2 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | -0.027857 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.025158 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.028857 |
| 2 1 1 1 | 20 42 2 1 | 51 42 | (+) 5545 | -0.012826 |
| 2 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | 0.014801 |
| 2 1 1 1 | 21 42 2 1 | 52 42 | (-) 5546 | -0.006817 |
| 2 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | -0.014080 |
| 2 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | 0.016502 |
| 2 1 1 1 | 25 42 2 1 | 56 42 | (+) 5550 | -0.008097 |
| 2 1 1 1 | 25 42 2 1 | 56 42 | (-) 5550 | 0.009682 |
| 2 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | -0.008144 |
| 2 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | 0.010701 |
| 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.016450 |
| 2 1 1 1 | 6 43 1 1 | 6 43 | (-) 5634 | 0.007691 |
| 2 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.017083 |
| 2 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | -0.013467 |
| 2 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | 0.008046 |
| 2 1 1 1 | 18 43 1 1 | 18 43 | (-) 5646 | -0.009676 |
| 2 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | -0.007746 |
| 2 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.015681 |
| 2 1 1 1 | 24 43 2 1 | 55 43 | (+) 5683 | 0.010161 |
| 2 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | -0.016244 |
| 2 1 1 1 | 25 43 2 1 | 56 43 | (+) 5684 | -0.012666 |
| 2 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | 0.019401 |
| 2 1 1 1 | 28 43 2 1 | 59 43 | (+) 5687 | 0.015920 |
| 2 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.018783 |
| 2 1 1 1 | 29 43 2 1 | 60 43 | (+) 5688 | 0.009233 |
| 2 1 1 1 | 29 43 2 1 | 60 43 | (-) 5688 | -0.011290 |
| 2 1 1 1 | 31 43 2 1 | 62 43 | (+) 5690 | 0.009863 |
| 2 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | -0.011379 |
| 2 1 1 1 | 18 44 2 1 | 49 44 | (-) 5811 | 0.006935 |
| 2 1 1 1 | 2 46 1 1 | 2 46 | (-) 6032 | 0.007038 |
| 2 1 1 1 | 2 46 2 1 | 33 46 | (-) 6063 | 0.007409 |
| 1 1 2 1 | 30 41 1 1 | 92 41 | (-) 5452 | 0.008302 |
| 1 1 2 1 | 34 41 1 1 | 96 41 | (-) 5456 | 0.009514 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | -0.025634 |
| 1 1 2 1 | 38 41 1 1 | 100 41 | (-) 5460 | -0.012364 |
| 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | 0.025945 |
| 1 1 2 1 | 44 41 1 1 | 106 41 | (-) 5466 | 0.020027 |
| 1 1 2 1 | 46 41 1 1 | 108 41 | (-) 5468 | -0.013150 |
| 1 1 2 1 | 50 41 1 1 | 112 41 | (-) 5472 | 0.013483 |
| 1 1 2 1 | 51 41 1 1 | 113 41 | (-) 5473 | 0.006772 |
| 1 1 2 1 | 52 41 1 1 | 114 41 | (-) 5474 | 0.007353 |
| 1 1 2 1 | 53 41 1 1 | 115 41 | (-) 5475 | 0.006785 |
| 1 1 2 1 | 26 42 1 1 | 88 42 | (-) 5582 | 0.007455 |
| 1 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | -0.007510 |
| 1 1 2 1 | 22 43 1 1 | 84 43 | (+) 5712 | 0.008728 |
| 1 1 2 1 | 22 43 1 1 | 84 43 | (-) 5712 | -0.009479 |
| 1 1 2 1 | 23 43 1 1 | 85 43 | (+) 5713 | -0.015302 |
| 1 1 2 1 | 23 43 1 1 | 85 43 | (-) 5713 | 0.016722 |
| 1 1 2 1 | 24 43 1 1 | 86 43 | (+) 5714 | 0.015092 |
| 1 1 2 1 | 24 43 1 1 | 86 43 | (-) 5714 | -0.016770 |
| 1 1 2 1 | 25 43 1 1 | 87 43 | (+) 5715 | -0.017627 |
| 1 1 2 1 | 25 43 1 1 | 87 43 | (-) 5715 | 0.019574 |
| 1 1 2 1 | 28 43 1 1 | 90 43 | (+) 5718 | 0.016128 |
| 1 1 2 1 | 28 43 1 1 | 90 43 | (-) 5718 | -0.018776 |
| 1 1 2 1 | 29 43 1 1 | 91 43 | (+) 5719 | 0.009916 |
| 1 1 2 1 | 29 43 1 1 | 91 43 | (-) 5719 | -0.011195 |
| 1 1 2 1 | 31 43 1 1 | 93 43 | (+) 5721 | 0.009630 |
| 1 1 2 1 | 31 43 1 1 | 93 43 | (-) 5721 | -0.011291 |
| 1 1 2 1 | 36 43 1 1 | 98 43 | (-) 5726 | -0.007445 |
| 1 1 2 1 | 37 44 1 1 | 99 44 | (-) 5861 | 0.007765 |
| 4 1 3 1 | 2 41 1 1 | 120 41 | (-) 5480 | -0.010170 |
| 4 1 3 1 | 12 44 1 1 | 130 44 | (-) 5892 | 0.007695 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.197123
Printed all double excitations greater than 0.006760
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.301214
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.301189 8.195782
Converged root to diff. 0.000025 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -106.892606901315574
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1958 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4285 %
Double Excitation Contribution (+/-): 0.7127 % / 1.8588 %
||T1||/||T2|| : 6.1553
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 | | 0.756287 |
| 1 2 | 3 1 | 65 | | 0.500928 |
| 1 2 | 6 1 | 68 | | -0.208712 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 26 1 2 | 3 82 | (-) 10857 | 0.019477 |
| 2 1 1 1 | 6 26 1 2 | 6 82 | (-) 10860 | 0.015382 |
| 2 1 1 1 | 8 26 1 2 | 8 82 | (-) 10862 | -0.009575 |
| 2 1 1 1 | 12 26 1 2 | 12 82 | (-) 10866 | 0.010315 |
| 2 1 1 1 | 20 26 1 2 | 20 82 | (-) 10874 | -0.007875 |
| 2 1 1 1 | 16 26 2 2 | 47 82 | (-) 10901 | 0.014159 |
| 2 1 1 1 | 17 26 2 2 | 48 82 | (-) 10902 | -0.025134 |
| 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | 0.026714 |
| 2 1 1 1 | 19 26 2 2 | 50 82 | (-) 10904 | -0.030434 |
| 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | 0.030845 |
| 2 1 1 1 | 23 26 2 2 | 54 82 | (-) 10908 | 0.018289 |
| 2 1 1 1 | 24 26 2 2 | 55 82 | (-) 10909 | -0.009026 |
| 2 1 1 1 | 25 26 2 2 | 56 82 | (-) 10910 | 0.019735 |
| 2 1 1 1 | 28 26 2 2 | 59 82 | (-) 10913 | 0.011565 |
| 2 1 1 1 | 30 26 2 2 | 61 82 | (-) 10915 | 0.011303 |
| 2 1 1 1 | 28 28 1 2 | 28 84 | (-) 11150 | -0.006766 |
| 2 1 1 1 | 2 29 1 2 | 2 85 | (-) 11258 | 0.013029 |
| 2 1 1 1 | 5 29 1 2 | 5 85 | (-) 11261 | 0.007683 |
| 2 1 1 1 | 7 29 1 2 | 7 85 | (-) 11263 | 0.007563 |
| 2 1 1 1 | 24 29 1 2 | 24 85 | (+) 11280 | -0.007301 |
| 2 1 1 1 | 24 29 1 2 | 24 85 | (-) 11280 | 0.008790 |
| 2 1 1 1 | 25 29 1 2 | 25 85 | (+) 11281 | 0.013066 |
| 2 1 1 1 | 25 29 1 2 | 25 85 | (-) 11281 | -0.015715 |
| 2 1 1 1 | 26 29 1 2 | 26 85 | (+) 11282 | -0.013075 |
| 2 1 1 1 | 26 29 1 2 | 26 85 | (-) 11282 | 0.015155 |
| 2 1 1 1 | 27 29 1 2 | 27 85 | (+) 11283 | 0.015826 |
| 2 1 1 1 | 27 29 1 2 | 27 85 | (-) 11283 | -0.018717 |
| 2 1 1 1 | 30 29 1 2 | 30 85 | (+) 11286 | -0.014051 |
| 2 1 1 1 | 30 29 1 2 | 30 85 | (-) 11286 | 0.016640 |
| 2 1 1 1 | 31 29 1 2 | 31 85 | (+) 11287 | -0.009617 |
| 2 1 1 1 | 31 29 1 2 | 31 85 | (-) 11287 | 0.011193 |
| 2 1 1 1 | 2 29 2 2 | 33 85 | (+) 11289 | -0.008752 |
| 2 1 1 1 | 2 29 2 2 | 33 85 | (-) 11289 | 0.010567 |
| 2 1 1 1 | 26 32 2 2 | 57 88 | (+) 11715 | 0.007246 |
| 2 1 1 1 | 11 33 1 2 | 11 89 | (-) 11803 | 0.006741 |
| 2 1 1 1 | 13 33 1 2 | 13 89 | (+) 11805 | -0.006637 |
| 2 1 1 1 | 13 33 1 2 | 13 89 | (-) 11805 | 0.008540 |
| 2 1 1 1 | 22 42 2 2 | 53 98 | (+) 13051 | -0.007680 |
| 2 1 1 1 | 24 45 2 2 | 55 101 | (+) 13455 | 0.013469 |
| 2 1 1 1 | 26 45 2 2 | 57 101 | (+) 13457 | 0.008706 |
| 2 1 1 1 | 1 48 1 2 | 1 104 | (+) 13803 | -0.007876 |
| 2 1 1 1 | 27 53 1 2 | 27 109 | (+) 14499 | 0.009209 |
| 2 1 1 1 | 29 53 1 2 | 29 109 | (+) 14501 | 0.006503 |
| 1 1 2 1 | 14 25 1 2 | 76 81 | (-) 10796 | 0.008718 |
| 1 1 2 1 | 20 25 1 2 | 82 81 | (-) 10802 | -0.010163 |
| 1 1 2 1 | 30 25 1 2 | 92 81 | (-) 10812 | 0.007330 |
| 1 1 2 1 | 1 26 1 2 | 63 82 | (-) 10917 | 0.008525 |
| 1 1 2 1 | 16 26 1 2 | 78 82 | (+) 10932 | -0.011905 |
| 1 1 2 1 | 16 26 1 2 | 78 82 | (-) 10932 | 0.013544 |
| 1 1 2 1 | 17 26 1 2 | 79 82 | (+) 10933 | 0.020744 |
| 1 1 2 1 | 17 26 1 2 | 79 82 | (-) 10933 | -0.023724 |
| 1 1 2 1 | 18 26 1 2 | 80 82 | (+) 10934 | -0.021284 |
| 1 1 2 1 | 18 26 1 2 | 80 82 | (-) 10934 | 0.023939 |
| 1 1 2 1 | 19 26 1 2 | 81 82 | (+) 10935 | 0.023989 |
| 1 1 2 1 | 19 26 1 2 | 81 82 | (-) 10935 | -0.027530 |
| 1 1 2 1 | 22 26 1 2 | 84 82 | (+) 10938 | -0.022622 |
| 1 1 2 1 | 22 26 1 2 | 84 82 | (-) 10938 | 0.026163 |
| 1 1 2 1 | 23 26 1 2 | 85 82 | (+) 10939 | -0.013378 |
| 1 1 2 1 | 23 26 1 2 | 85 82 | (-) 10939 | 0.015561 |
| 1 1 2 1 | 24 26 1 2 | 86 82 | (-) 10940 | -0.006879 |
| 1 1 2 1 | 25 26 1 2 | 87 82 | (+) 10941 | -0.013277 |
| 1 1 2 1 | 25 26 1 2 | 87 82 | (-) 10941 | 0.015882 |
| 1 1 2 1 | 28 26 1 2 | 90 82 | (+) 10944 | -0.007607 |
| 1 1 2 1 | 28 26 1 2 | 90 82 | (-) 10944 | 0.009180 |
| 1 1 2 1 | 30 26 1 2 | 92 82 | (+) 10946 | -0.007678 |
| 1 1 2 1 | 30 26 1 2 | 92 82 | (-) 10946 | 0.009128 |
| 1 1 2 1 | 27 27 1 2 | 89 83 | (-) 11077 | 0.006568 |
| 1 1 2 1 | 28 27 1 2 | 90 83 | (-) 11078 | -0.006873 |
| 1 1 2 1 | 31 27 1 2 | 93 83 | (-) 11081 | 0.007856 |
| 1 1 2 1 | 15 28 1 2 | 77 84 | (-) 11199 | -0.012712 |
| 1 1 2 1 | 21 28 1 2 | 83 84 | (-) 11205 | 0.012381 |
| 1 1 2 1 | 24 28 1 2 | 86 84 | (-) 11208 | 0.010016 |
| 1 1 2 1 | 30 28 1 2 | 92 84 | (-) 11214 | 0.007243 |
| 1 1 2 1 | 54 32 1 2 | 116 88 | (-) 11774 | 0.008409 |
| 1 1 2 1 | 35 33 1 2 | 97 89 | (+) 11889 | -0.018040 |
| 1 1 2 1 | 37 33 1 2 | 99 89 | (+) 11891 | -0.010930 |
| 1 1 2 1 | 19 34 1 2 | 81 90 | (+) 12007 | 0.006876 |
| 1 1 2 1 | 21 37 1 2 | 83 93 | (+) 12411 | -0.008350 |
| 1 1 2 1 | 7 41 1 2 | 69 97 | (+) 12933 | 0.017269 |
| 1 1 2 1 | 9 41 1 2 | 71 97 | (+) 12935 | 0.010876 |
| 4 1 3 1 | 8 25 1 2 | 126 81 | (-) 10846 | 0.006541 |
| 4 1 3 1 | 12 25 1 2 | 130 81 | (-) 10850 | 0.006688 |
| 4 1 3 1 | 13 25 1 2 | 131 81 | (-) 10851 | -0.020546 |
| 4 1 3 1 | 16 25 1 2 | 134 81 | (-) 10854 | -0.009267 |
| 4 1 3 1 | 6 27 1 2 | 124 83 | (-) 11112 | 0.006878 |
| 4 1 3 1 | 9 28 1 2 | 127 84 | (-) 11249 | 0.008942 |
| 4 1 3 1 | 10 28 1 2 | 128 84 | (-) 11250 | -0.016129 |
| 4 1 3 1 | 11 28 1 2 | 129 84 | (-) 11251 | 0.016903 |
| 4 1 3 1 | 12 28 1 2 | 130 84 | (-) 11252 | -0.020092 |
| 4 1 3 1 | 15 28 1 2 | 133 84 | (-) 11255 | 0.019659 |
| 4 1 3 1 | 16 28 1 2 | 134 84 | (-) 11256 | 0.012731 |
| 4 1 3 1 | 1 32 1 2 | 119 88 | (-) 11777 | -0.007471 |
| 1 2 2 2 | 55 5 1 1 | 117 117 | (-) 15661 | 0.007605 |
| 1 2 2 2 | 17 7 1 1 | 79 119 | (+) 15891 | -0.006470 |
| 1 3 2 3 | 21 21 1 1 | 83 164 | (-) 21925 | -0.007605 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9412
Printed all single excitations greater than 0.197412
Printed all double excitations greater than 0.006414
*******************************************************************************
--------------------------
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= 0.385660
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3037394131 8.2651698690
2 0.3518984517 9.5756439722
3 0.3851294063 10.4799042441
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.890056960357640
@@ 3 2 -106.841897921733121
@@ 3 3 -106.808666967183498
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2652 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2853 %
Double Excitation Contribution : 7.7147 %
||T1||/||T2|| : 3.4587
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 | | 0.749106 |
| 1 3 | 3 1 | 81 | | 0.489160 |
| 1 3 | 6 1 | 84 | | -0.202405 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 47 2 2 | 50 103 | 13718 | -0.055565 |
| 3 1 1 1 | 20 47 2 2 | 51 103 | 13719 | 0.064363 |
| 3 1 1 1 | 23 47 2 2 | 54 103 | 13722 | -0.062890 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9234
Printed all single excitations greater than 0.192130
Printed all double excitations greater than 0.055551
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5756 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2076 %
Double Excitation Contribution : 7.7924 %
||T1||/||T2|| : 3.4399
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 | | 0.754089 |
| 3 1 | 2 2 | 33 | | -0.511704 |
| 3 1 | 3 2 | 34 | | 0.211372 |
| 3 1 | 4 2 | 35 | | -0.196134 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 42 1 1 | 19 42 | 5513 | -0.057616 |
| 3 1 1 1 | 16 42 2 1 | 47 42 | 5541 | 0.056758 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | 5544 | -0.058383 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.192050
Printed all double excitations greater than 0.055830
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.4799 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6904 %
Double Excitation Contribution : 7.3096 %
||T1||/||T2|| : 3.5610
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 | | 0.798715 |
| 1 3 | 4 1 | 82 | | -0.376398 |
| 1 3 | 7 1 | 85 | | -0.235374 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 48 1 2 | 63 104 | 13865 | -0.057669 |
| 1 1 3 1 | 12 48 1 2 | 90 104 | 13892 | -0.060491 |
| 1 1 3 1 | 13 48 1 2 | 91 104 | 13893 | 0.060960 |
| 1 1 3 1 | 16 48 1 2 | 94 104 | 13896 | -0.068595 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9222
Printed all single excitations greater than 0.192552
Printed all double excitations greater than 0.054072
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= 0.385129
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.303738 8.265143
2 0.351897 9.575610
3 0.385128 10.479871
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 -106.808668181377683
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2651 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2853 %
Double Excitation Contribution : 7.7147 %
||T1||/||T2|| : 3.4587
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 | | 0.749106 |
| 1 3 | 3 1 | 81 | | 0.489160 |
| 1 3 | 6 1 | 84 | | -0.202405 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 47 2 2 | 50 103 | 13718 | -0.055565 |
| 3 1 1 1 | 20 47 2 2 | 51 103 | 13719 | 0.064363 |
| 3 1 1 1 | 23 47 2 2 | 54 103 | 13722 | -0.062890 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9234
Printed all single excitations greater than 0.192130
Printed all double excitations greater than 0.055551
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5756 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2076 %
Double Excitation Contribution : 7.7924 %
||T1||/||T2|| : 3.4399
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 | | 0.754089 |
| 3 1 | 2 2 | 33 | | -0.511704 |
| 3 1 | 3 2 | 34 | | 0.211372 |
| 3 1 | 4 2 | 35 | | -0.196134 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 42 1 1 | 19 42 | 5513 | -0.057616 |
| 3 1 1 1 | 16 42 2 1 | 47 42 | 5541 | 0.056758 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | 5544 | -0.058383 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.192050
Printed all double excitations greater than 0.055830
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.4799 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6904 %
Double Excitation Contribution : 7.3096 %
||T1||/||T2|| : 3.5610
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 | | 0.798715 |
| 1 3 | 4 1 | 82 | | -0.376399 |
| 1 3 | 7 1 | 85 | | -0.235374 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 48 1 2 | 63 104 | 13865 | -0.057669 |
| 1 1 3 1 | 12 48 1 2 | 90 104 | 13892 | -0.060491 |
| 1 1 3 1 | 13 48 1 2 | 91 104 | 13893 | 0.060960 |
| 1 1 3 1 | 16 48 1 2 | 94 104 | 13896 | -0.068595 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9222
Printed all single excitations greater than 0.192552
Printed all double excitations greater than 0.054072
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= 0.351897
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.303744 8.265285
2 0.351926 9.576383
Converged root to diff. -0.000028 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -106.841870749178696
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2653 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3585 %
Double Excitation Contribution : 7.6415 %
||T1||/||T2|| : 3.4766
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 | | 0.749435 |
| 1 3 | 3 1 | 81 | | 0.489340 |
| 1 3 | 6 1 | 84 | | -0.202451 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 47 2 2 | 51 103 | 13719 | 0.064002 |
| 3 1 1 1 | 23 47 2 2 | 54 103 | 13722 | -0.062669 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9220
Printed all single excitations greater than 0.192207
Printed all double excitations greater than 0.055286
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5764 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2896 %
Double Excitation Contribution : 7.7104 %
||T1||/||T2|| : 3.4597
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 | | 0.754512 |
| 3 1 | 2 2 | 33 | | -0.511851 |
| 3 1 | 3 2 | 34 | | 0.211471 |
| 3 1 | 4 2 | 35 | | -0.196108 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 42 1 1 | 19 42 | 5513 | -0.057330 |
| 3 1 1 1 | 16 42 2 1 | 47 42 | 5541 | 0.056300 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | 5544 | -0.058101 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9614
Printed all single excitations greater than 0.192135
Printed all double excitations greater than 0.055535
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.303744
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.303749 8.265418
Converged root to diff. -0.000005 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -106.890047858577930
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2654 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4572 %
Double Excitation Contribution : 7.5428 %
||T1||/||T2|| : 3.5011
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 | | 0.749866 |
| 1 3 | 3 1 | 81 | | 0.489575 |
| 1 3 | 6 1 | 84 | | -0.202524 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 47 2 2 | 51 103 | 13719 | 0.063514 |
| 3 1 1 1 | 23 47 2 2 | 54 103 | 13722 | -0.062368 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9225
Printed all single excitations greater than 0.192309
Printed all double excitations greater than 0.054928
*******************************************************************************
--------------------------
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= 0.382888
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3012299397 8.1968836235
2 0.3501463885 9.5279679070
3 0.3827308519 10.4146362606
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.892566433779379
@@ 3 2 -106.843649984943994
@@ 3 3 -106.811065521515602
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1969 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3611 %
Double Excitation Contribution (+/-): 0.7359 % / 1.9031 %
||T1||/||T2|| : 6.0741
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 | | 0.756024 |
| 1 3 | 3 1 | 81 | | 0.500789 |
| 1 3 | 6 1 | 84 | | -0.208674 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 15 46 2 2 | 46 102 | (-) 13580 | 0.008767 |
| 3 1 1 1 | 21 46 2 2 | 52 102 | (-) 13586 | -0.010191 |
| 3 1 1 1 | 31 46 2 2 | 62 102 | (-) 13596 | 0.007320 |
| 3 1 1 1 | 17 47 1 2 | 17 103 | (-) 13685 | 0.013934 |
| 3 1 1 1 | 18 47 1 2 | 18 103 | (-) 13686 | -0.024307 |
| 3 1 1 1 | 19 47 1 2 | 19 103 | (-) 13687 | 0.024456 |
| 3 1 1 1 | 20 47 1 2 | 20 103 | (-) 13688 | -0.028018 |
| 3 1 1 1 | 23 47 1 2 | 23 103 | (-) 13691 | 0.026463 |
| 3 1 1 1 | 24 47 1 2 | 24 103 | (-) 13692 | 0.015726 |
| 3 1 1 1 | 25 47 1 2 | 25 103 | (-) 13693 | -0.006907 |
| 3 1 1 1 | 26 47 1 2 | 26 103 | (-) 13694 | 0.015951 |
| 3 1 1 1 | 29 47 1 2 | 29 103 | (-) 13697 | 0.009198 |
| 3 1 1 1 | 31 47 1 2 | 31 103 | (-) 13699 | 0.009130 |
| 3 1 1 1 | 17 47 2 2 | 48 103 | (-) 13716 | 0.014498 |
| 3 1 1 1 | 18 47 2 2 | 49 103 | (-) 13717 | -0.025648 |
| 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | 0.027178 |
| 3 1 1 1 | 20 47 2 2 | 51 103 | (-) 13719 | -0.030874 |
| 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | 0.031123 |
| 3 1 1 1 | 24 47 2 2 | 55 103 | (-) 13723 | 0.018440 |
| 3 1 1 1 | 25 47 2 2 | 56 103 | (-) 13724 | -0.009062 |
| 3 1 1 1 | 26 47 2 2 | 57 103 | (-) 13725 | 0.019803 |
| 3 1 1 1 | 29 47 2 2 | 60 103 | (-) 13728 | 0.011583 |
| 3 1 1 1 | 31 47 2 2 | 62 103 | (-) 13730 | 0.011305 |
| 3 1 1 1 | 16 49 2 2 | 47 105 | (-) 13983 | -0.013025 |
| 3 1 1 1 | 22 49 2 2 | 53 105 | (-) 13989 | 0.012538 |
| 3 1 1 1 | 25 49 2 2 | 56 105 | (-) 13992 | 0.010082 |
| 3 1 1 1 | 31 49 2 2 | 62 105 | (-) 13998 | 0.007269 |
| 3 1 1 1 | 1 50 1 2 | 1 106 | (-) 14071 | 0.012829 |
| 3 1 1 1 | 3 50 1 2 | 3 106 | (-) 14073 | 0.013071 |
| 3 1 1 1 | 6 50 1 2 | 6 106 | (-) 14076 | 0.007696 |
| 3 1 1 1 | 8 50 1 2 | 8 106 | (-) 14078 | 0.007565 |
| 3 1 1 1 | 27 53 1 2 | 27 109 | (+) 14499 | 0.007473 |
| 3 1 1 1 | 20 55 2 2 | 51 111 | (+) 14791 | 0.006926 |
| 4 1 2 1 | 2 47 1 2 | 64 103 | (-) 13732 | 0.008502 |
| 4 1 2 1 | 1 48 1 2 | 63 104 | (-) 13865 | 0.006944 |
| 4 1 2 1 | 5 54 1 2 | 67 110 | (+) 14673 | -0.018561 |
| 4 1 2 1 | 7 54 1 2 | 69 110 | (+) 14675 | -0.011240 |
| 1 1 3 1 | 43 35 1 2 | 121 91 | (-) 12181 | -0.007617 |
| 1 1 3 1 | 18 46 1 2 | 96 102 | (-) 13630 | 0.006780 |
| 1 1 3 1 | 22 46 1 2 | 100 102 | (-) 13634 | 0.006854 |
| 1 1 3 1 | 23 46 1 2 | 101 102 | (-) 13635 | -0.021067 |
| 1 1 3 1 | 26 46 1 2 | 104 102 | (-) 13638 | -0.009419 |
| 1 1 3 1 | 29 46 1 2 | 107 102 | (-) 13641 | 0.019738 |
| 1 1 3 1 | 32 46 1 2 | 110 102 | (-) 13644 | 0.015491 |
| 1 1 3 1 | 34 46 1 2 | 112 102 | (-) 13646 | -0.009630 |
| 1 1 3 1 | 38 46 1 2 | 116 102 | (-) 13650 | 0.010353 |
| 1 1 3 1 | 46 46 1 2 | 124 102 | (-) 13658 | -0.007850 |
| 1 1 3 1 | 12 48 1 2 | 90 104 | (-) 13892 | 0.006671 |
| 1 1 3 1 | 13 48 1 2 | 91 104 | (-) 13893 | -0.006965 |
| 1 1 3 1 | 16 48 1 2 | 94 104 | (-) 13896 | 0.007918 |
| 1 1 3 1 | 54 48 1 2 | 132 104 | (-) 13934 | -0.006784 |
| 1 1 3 1 | 19 49 1 2 | 97 105 | (-) 14033 | 0.009030 |
| 1 1 3 1 | 20 49 1 2 | 98 105 | (-) 14034 | -0.016074 |
| 1 1 3 1 | 21 49 1 2 | 99 105 | (-) 14035 | 0.015468 |
| 1 1 3 1 | 22 49 1 2 | 100 105 | (-) 14036 | -0.019019 |
| 1 1 3 1 | 25 49 1 2 | 103 105 | (-) 14039 | 0.016820 |
| 1 1 3 1 | 26 49 1 2 | 104 105 | (-) 14040 | 0.011300 |
| 1 1 3 1 | 28 49 1 2 | 106 105 | (-) 14042 | 0.010610 |
| 1 1 3 1 | 50 49 1 2 | 128 105 | (-) 14064 | 0.009147 |
| 1 1 3 1 | 51 49 1 2 | 129 105 | (-) 14065 | -0.016444 |
| 1 1 3 1 | 52 49 1 2 | 130 105 | (-) 14066 | 0.017186 |
| 1 1 3 1 | 53 49 1 2 | 131 105 | (-) 14067 | -0.020366 |
| 1 1 3 1 | 56 49 1 2 | 134 105 | (-) 14070 | 0.019828 |
| 1 1 3 1 | 6 53 1 2 | 84 109 | (-) 14556 | 0.006880 |
| 1 1 3 1 | 8 53 1 2 | 86 109 | (-) 14558 | 0.008655 |
| 1 1 3 1 | 39 53 1 2 | 117 109 | (-) 14589 | 0.008515 |
| 1 1 3 1 | 42 53 1 2 | 120 109 | (-) 14592 | -0.007530 |
| 3 2 1 2 | 22 2 2 1 | 53 114 | (+) 15195 | -0.008518 |
| 3 2 1 2 | 8 6 2 1 | 39 118 | (+) 15717 | 0.017537 |
| 3 2 1 2 | 10 6 2 1 | 41 118 | (+) 15719 | 0.011038 |
| 3 2 1 2 | 23 7 1 1 | 23 119 | (+) 15835 | -0.007706 |
| 3 2 1 2 | 25 10 1 1 | 25 122 | (+) 16239 | 0.013583 |
| 3 2 1 2 | 27 10 1 1 | 27 122 | (+) 16241 | 0.008775 |
| 1 2 3 2 | 27 12 1 1 | 105 124 | (+) 16587 | -0.007933 |
| 1 2 3 2 | 53 17 1 1 | 131 129 | (+) 17283 | 0.009247 |
| 1 2 3 2 | 55 17 1 1 | 133 129 | (+) 17285 | 0.006530 |
| 1 2 3 2 | 9 26 1 1 | 87 138 | (-) 18445 | -0.007617 |
| 4 1 1 2 | 15 32 2 1 | 31 94 | (+) 32089 | 0.021826 |
| 4 1 1 2 | 3 38 1 1 | 3 100 | (+) 32625 | 0.022933 |
| 4 1 1 2 | 5 38 1 1 | 5 100 | (+) 32627 | 0.014236 |
| 4 1 1 2 | 13 42 2 1 | 29 104 | (+) 33027 | 0.013347 |
| 4 1 1 2 | 15 42 2 1 | 31 104 | (+) 33029 | 0.008796 |
| 3 1 2 2 | 13 29 1 1 | 45 91 | (+) 31821 | 0.012317 |
| 3 1 2 2 | 15 29 1 1 | 47 91 | (+) 31823 | 0.007548 |
| 3 1 2 2 | 1 32 1 1 | 33 94 | (+) 32091 | 0.013399 |
| 3 1 2 2 | 11 39 1 1 | 43 101 | (+) 32759 | 0.013549 |
| 3 1 2 2 | 13 39 1 1 | 45 101 | (+) 32761 | 0.009728 |
| 3 1 2 2 | 23 46 1 1 | 55 108 | (+) 33429 | 0.007625 |
| 3 1 2 2 | 9 49 1 1 | 41 111 | (+) 33697 | 0.007680 |
| 2 1 3 2 | 22 30 1 1 | 85 92 | (+) 31955 | -0.021358 |
| 2 1 3 2 | 24 30 1 1 | 87 92 | (+) 31957 | -0.013438 |
| 2 1 3 2 | 8 33 1 1 | 71 95 | (+) 32223 | -0.024502 |
| 2 1 3 2 | 10 33 1 1 | 73 95 | (+) 32225 | -0.016142 |
| 2 1 3 2 | 13 33 1 1 | 76 95 | (+) 32228 | 0.006759 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9412
Printed all single excitations greater than 0.197343
Printed all double excitations greater than 0.006498
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5280 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1105 %
Double Excitation Contribution (+/-): 0.9227 % / 1.9668 %
||T1||/||T2|| : 5.7972
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 | | 0.760194 |
| 3 1 | 2 2 | 33 | | -0.532700 |
| 3 1 | 3 2 | 34 | | 0.225670 |
| 3 1 | 4 2 | 35 | | -0.214298 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 41 2 1 | 41 41 | (-) 5401 | -0.007103 |
| 3 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | 0.009464 |
| 3 1 1 1 | 17 41 2 1 | 48 41 | (+) 5408 | 0.007788 |
| 3 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | -0.010829 |
| 3 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | 0.009479 |
| 3 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.014559 |
| 3 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | -0.024950 |
| 3 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.026307 |
| 3 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | -0.028086 |
| 3 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.029003 |
| 3 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | 0.014870 |
| 3 1 1 1 | 21 42 1 1 | 21 42 | (-) 5515 | -0.006829 |
| 3 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | 0.016528 |
| 3 1 1 1 | 25 42 1 1 | 25 42 | (-) 5519 | 0.009686 |
| 3 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | 0.010698 |
| 3 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.013753 |
| 3 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | 0.014292 |
| 3 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | -0.024443 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | -0.021152 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.026139 |
| 3 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | 0.022689 |
| 3 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | -0.027984 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.025220 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.029131 |
| 3 1 1 1 | 20 42 2 1 | 51 42 | (+) 5545 | -0.012581 |
| 3 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | 0.014879 |
| 3 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | -0.014248 |
| 3 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | 0.016599 |
| 3 1 1 1 | 25 42 2 1 | 56 42 | (+) 5550 | -0.008238 |
| 3 1 1 1 | 25 42 2 1 | 56 42 | (-) 5550 | 0.009737 |
| 3 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | -0.008318 |
| 3 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | 0.010767 |
| 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.016588 |
| 3 1 1 1 | 6 43 1 1 | 6 43 | (-) 5634 | 0.007734 |
| 3 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.017162 |
| 3 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | -0.013502 |
| 3 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | 0.008061 |
| 3 1 1 1 | 18 43 1 1 | 18 43 | (-) 5646 | -0.009693 |
| 3 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | -0.009584 |
| 3 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.016883 |
| 3 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | -0.016912 |
| 3 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | 0.019713 |
| 3 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.018864 |
| 3 1 1 1 | 29 43 2 1 | 60 43 | (-) 5688 | -0.011245 |
| 3 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | -0.011312 |
| 3 1 1 1 | 18 44 2 1 | 49 44 | (-) 5811 | 0.006958 |
| 3 1 1 1 | 2 46 1 1 | 2 46 | (-) 6032 | 0.007442 |
| 3 1 1 1 | 2 46 2 1 | 33 46 | (-) 6063 | 0.007065 |
| 4 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | -0.007448 |
| 1 1 3 1 | 14 41 1 1 | 92 41 | (-) 5452 | 0.008406 |
| 1 1 3 1 | 18 41 1 1 | 96 41 | (-) 5456 | 0.009600 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | -0.025869 |
| 1 1 3 1 | 22 41 1 1 | 100 41 | (-) 5460 | -0.012436 |
| 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | 0.026073 |
| 1 1 3 1 | 28 41 1 1 | 106 41 | (-) 5466 | 0.020080 |
| 1 1 3 1 | 30 41 1 1 | 108 41 | (-) 5468 | -0.013175 |
| 1 1 3 1 | 34 41 1 1 | 112 41 | (-) 5472 | 0.013502 |
| 1 1 3 1 | 36 41 1 1 | 114 41 | (-) 5474 | 0.007357 |
| 1 1 3 1 | 42 41 1 1 | 120 41 | (-) 5480 | -0.010152 |
| 1 1 3 1 | 10 42 1 1 | 88 42 | (-) 5582 | 0.007466 |
| 1 1 3 1 | 6 43 1 1 | 84 43 | (-) 5712 | -0.007854 |
| 1 1 3 1 | 7 43 1 1 | 85 43 | (-) 5713 | 0.015837 |
| 1 1 3 1 | 8 43 1 1 | 86 43 | (+) 5714 | 0.010262 |
| 1 1 3 1 | 8 43 1 1 | 86 43 | (-) 5714 | -0.016381 |
| 1 1 3 1 | 9 43 1 1 | 87 43 | (+) 5715 | -0.012767 |
| 1 1 3 1 | 9 43 1 1 | 87 43 | (-) 5715 | 0.019535 |
| 1 1 3 1 | 12 43 1 1 | 90 43 | (+) 5718 | 0.016007 |
| 1 1 3 1 | 12 43 1 1 | 90 43 | (-) 5718 | -0.018869 |
| 1 1 3 1 | 13 43 1 1 | 91 43 | (+) 5719 | 0.009279 |
| 1 1 3 1 | 13 43 1 1 | 91 43 | (-) 5719 | -0.011340 |
| 1 1 3 1 | 15 43 1 1 | 93 43 | (+) 5721 | 0.009886 |
| 1 1 3 1 | 15 43 1 1 | 93 43 | (-) 5721 | -0.011400 |
| 1 1 3 1 | 20 43 1 1 | 98 43 | (-) 5726 | -0.007514 |
| 1 1 3 1 | 21 44 1 1 | 99 44 | (-) 5861 | 0.007719 |
| 1 1 3 1 | 52 44 1 1 | 130 44 | (-) 5892 | 0.007786 |
| 4 2 1 1 | 2 16 1 2 | 2 47 | (+) 27642 | 0.025303 |
| 4 2 1 1 | 3 16 1 2 | 3 47 | (+) 27643 | 0.012896 |
| 4 2 1 1 | 5 16 1 2 | 5 47 | (+) 27645 | 0.014107 |
| 4 2 1 1 | 8 16 1 2 | 8 47 | (+) 27648 | 0.008101 |
| 4 2 1 1 | 10 16 1 2 | 10 47 | (+) 27650 | 0.008140 |
| 3 2 2 1 | 4 17 1 2 | 36 48 | (+) 27770 | -0.008840 |
| 3 2 2 1 | 5 17 1 2 | 37 48 | (+) 27771 | 0.015470 |
| 3 2 2 1 | 6 17 1 2 | 38 48 | (+) 27772 | -0.015238 |
| 3 2 2 1 | 7 17 1 2 | 39 48 | (+) 27773 | 0.017770 |
| 3 2 2 1 | 10 17 1 2 | 42 48 | (+) 27776 | -0.016215 |
| 3 2 2 1 | 11 17 1 2 | 43 48 | (+) 27777 | -0.009967 |
| 3 2 2 1 | 13 17 1 2 | 45 48 | (+) 27779 | -0.009651 |
| 2 2 3 1 | 27 15 1 2 | 90 46 | (+) 27636 | 0.013644 |
| 2 2 3 1 | 28 15 1 2 | 91 46 | (+) 27637 | -0.023084 |
| 2 2 3 1 | 29 15 1 2 | 92 46 | (+) 27638 | 0.024113 |
| 2 2 3 1 | 30 15 1 2 | 93 46 | (+) 27639 | -0.025309 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.197089
Printed all double excitations greater than 0.006799
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.4146 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4149 %
Double Excitation Contribution (+/-): 0.7296 % / 1.8555 %
||T1||/||T2|| : 6.1387
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 | | -0.213810 |
| 1 3 | 2 1 | 80 | | 0.792809 |
| 1 3 | 4 1 | 82 | | -0.399092 |
| 1 3 | 7 1 | 85 | | -0.258372 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 16 48 1 2 | 94 104 | (-) 13896 | 0.033323 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9494
Printed all single excitations greater than 0.197398
Printed all double excitations greater than 0.032156
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= 0.382731
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.301228 8.196844
2 0.350145 9.527924
3 0.382729 10.414599
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 -106.811066904129618
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1968 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3611 %
Double Excitation Contribution (+/-): 0.7359 % / 1.9031 %
||T1||/||T2|| : 6.0741
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 | | 0.756024 |
| 1 3 | 3 1 | 81 | | 0.500789 |
| 1 3 | 6 1 | 84 | | -0.208674 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 15 46 2 2 | 46 102 | (-) 13580 | 0.008767 |
| 3 1 1 1 | 21 46 2 2 | 52 102 | (-) 13586 | -0.010191 |
| 3 1 1 1 | 31 46 2 2 | 62 102 | (-) 13596 | 0.007320 |
| 3 1 1 1 | 17 47 1 2 | 17 103 | (-) 13685 | 0.013934 |
| 3 1 1 1 | 18 47 1 2 | 18 103 | (-) 13686 | -0.024307 |
| 3 1 1 1 | 19 47 1 2 | 19 103 | (-) 13687 | 0.024456 |
| 3 1 1 1 | 20 47 1 2 | 20 103 | (-) 13688 | -0.028018 |
| 3 1 1 1 | 23 47 1 2 | 23 103 | (-) 13691 | 0.026463 |
| 3 1 1 1 | 24 47 1 2 | 24 103 | (-) 13692 | 0.015726 |
| 3 1 1 1 | 25 47 1 2 | 25 103 | (-) 13693 | -0.006907 |
| 3 1 1 1 | 26 47 1 2 | 26 103 | (-) 13694 | 0.015951 |
| 3 1 1 1 | 29 47 1 2 | 29 103 | (-) 13697 | 0.009198 |
| 3 1 1 1 | 31 47 1 2 | 31 103 | (-) 13699 | 0.009130 |
| 3 1 1 1 | 17 47 2 2 | 48 103 | (-) 13716 | 0.014498 |
| 3 1 1 1 | 18 47 2 2 | 49 103 | (-) 13717 | -0.025648 |
| 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | 0.027178 |
| 3 1 1 1 | 20 47 2 2 | 51 103 | (-) 13719 | -0.030874 |
| 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | 0.031123 |
| 3 1 1 1 | 24 47 2 2 | 55 103 | (-) 13723 | 0.018440 |
| 3 1 1 1 | 25 47 2 2 | 56 103 | (-) 13724 | -0.009062 |
| 3 1 1 1 | 26 47 2 2 | 57 103 | (-) 13725 | 0.019803 |
| 3 1 1 1 | 29 47 2 2 | 60 103 | (-) 13728 | 0.011583 |
| 3 1 1 1 | 31 47 2 2 | 62 103 | (-) 13730 | 0.011305 |
| 3 1 1 1 | 16 49 2 2 | 47 105 | (-) 13983 | -0.013025 |
| 3 1 1 1 | 22 49 2 2 | 53 105 | (-) 13989 | 0.012538 |
| 3 1 1 1 | 25 49 2 2 | 56 105 | (-) 13992 | 0.010082 |
| 3 1 1 1 | 31 49 2 2 | 62 105 | (-) 13998 | 0.007269 |
| 3 1 1 1 | 1 50 1 2 | 1 106 | (-) 14071 | 0.012829 |
| 3 1 1 1 | 3 50 1 2 | 3 106 | (-) 14073 | 0.013071 |
| 3 1 1 1 | 6 50 1 2 | 6 106 | (-) 14076 | 0.007696 |
| 3 1 1 1 | 8 50 1 2 | 8 106 | (-) 14078 | 0.007565 |
| 3 1 1 1 | 27 53 1 2 | 27 109 | (+) 14499 | 0.007473 |
| 3 1 1 1 | 20 55 2 2 | 51 111 | (+) 14791 | 0.006926 |
| 4 1 2 1 | 2 47 1 2 | 64 103 | (-) 13732 | 0.008502 |
| 4 1 2 1 | 1 48 1 2 | 63 104 | (-) 13865 | 0.006944 |
| 4 1 2 1 | 5 54 1 2 | 67 110 | (+) 14673 | -0.018561 |
| 4 1 2 1 | 7 54 1 2 | 69 110 | (+) 14675 | -0.011240 |
| 1 1 3 1 | 43 35 1 2 | 121 91 | (-) 12181 | -0.007617 |
| 1 1 3 1 | 18 46 1 2 | 96 102 | (-) 13630 | 0.006780 |
| 1 1 3 1 | 22 46 1 2 | 100 102 | (-) 13634 | 0.006854 |
| 1 1 3 1 | 23 46 1 2 | 101 102 | (-) 13635 | -0.021067 |
| 1 1 3 1 | 26 46 1 2 | 104 102 | (-) 13638 | -0.009419 |
| 1 1 3 1 | 29 46 1 2 | 107 102 | (-) 13641 | 0.019738 |
| 1 1 3 1 | 32 46 1 2 | 110 102 | (-) 13644 | 0.015491 |
| 1 1 3 1 | 34 46 1 2 | 112 102 | (-) 13646 | -0.009630 |
| 1 1 3 1 | 38 46 1 2 | 116 102 | (-) 13650 | 0.010353 |
| 1 1 3 1 | 46 46 1 2 | 124 102 | (-) 13658 | -0.007850 |
| 1 1 3 1 | 12 48 1 2 | 90 104 | (-) 13892 | 0.006671 |
| 1 1 3 1 | 13 48 1 2 | 91 104 | (-) 13893 | -0.006965 |
| 1 1 3 1 | 16 48 1 2 | 94 104 | (-) 13896 | 0.007918 |
| 1 1 3 1 | 54 48 1 2 | 132 104 | (-) 13934 | -0.006784 |
| 1 1 3 1 | 19 49 1 2 | 97 105 | (-) 14033 | 0.009030 |
| 1 1 3 1 | 20 49 1 2 | 98 105 | (-) 14034 | -0.016074 |
| 1 1 3 1 | 21 49 1 2 | 99 105 | (-) 14035 | 0.015468 |
| 1 1 3 1 | 22 49 1 2 | 100 105 | (-) 14036 | -0.019019 |
| 1 1 3 1 | 25 49 1 2 | 103 105 | (-) 14039 | 0.016820 |
| 1 1 3 1 | 26 49 1 2 | 104 105 | (-) 14040 | 0.011300 |
| 1 1 3 1 | 28 49 1 2 | 106 105 | (-) 14042 | 0.010610 |
| 1 1 3 1 | 50 49 1 2 | 128 105 | (-) 14064 | 0.009147 |
| 1 1 3 1 | 51 49 1 2 | 129 105 | (-) 14065 | -0.016444 |
| 1 1 3 1 | 52 49 1 2 | 130 105 | (-) 14066 | 0.017186 |
| 1 1 3 1 | 53 49 1 2 | 131 105 | (-) 14067 | -0.020366 |
| 1 1 3 1 | 56 49 1 2 | 134 105 | (-) 14070 | 0.019828 |
| 1 1 3 1 | 6 53 1 2 | 84 109 | (-) 14556 | 0.006880 |
| 1 1 3 1 | 8 53 1 2 | 86 109 | (-) 14558 | 0.008655 |
| 1 1 3 1 | 39 53 1 2 | 117 109 | (-) 14589 | 0.008515 |
| 1 1 3 1 | 42 53 1 2 | 120 109 | (-) 14592 | -0.007530 |
| 3 2 1 2 | 22 2 2 1 | 53 114 | (+) 15195 | -0.008518 |
| 3 2 1 2 | 8 6 2 1 | 39 118 | (+) 15717 | 0.017537 |
| 3 2 1 2 | 10 6 2 1 | 41 118 | (+) 15719 | 0.011038 |
| 3 2 1 2 | 23 7 1 1 | 23 119 | (+) 15835 | -0.007706 |
| 3 2 1 2 | 25 10 1 1 | 25 122 | (+) 16239 | 0.013583 |
| 3 2 1 2 | 27 10 1 1 | 27 122 | (+) 16241 | 0.008775 |
| 1 2 3 2 | 27 12 1 1 | 105 124 | (+) 16587 | -0.007933 |
| 1 2 3 2 | 53 17 1 1 | 131 129 | (+) 17283 | 0.009247 |
| 1 2 3 2 | 55 17 1 1 | 133 129 | (+) 17285 | 0.006530 |
| 1 2 3 2 | 9 26 1 1 | 87 138 | (-) 18445 | -0.007617 |
| 4 1 1 2 | 15 32 2 1 | 31 94 | (+) 32089 | 0.021826 |
| 4 1 1 2 | 3 38 1 1 | 3 100 | (+) 32625 | 0.022933 |
| 4 1 1 2 | 5 38 1 1 | 5 100 | (+) 32627 | 0.014236 |
| 4 1 1 2 | 13 42 2 1 | 29 104 | (+) 33027 | 0.013347 |
| 4 1 1 2 | 15 42 2 1 | 31 104 | (+) 33029 | 0.008796 |
| 3 1 2 2 | 13 29 1 1 | 45 91 | (+) 31821 | 0.012317 |
| 3 1 2 2 | 15 29 1 1 | 47 91 | (+) 31823 | 0.007548 |
| 3 1 2 2 | 1 32 1 1 | 33 94 | (+) 32091 | 0.013399 |
| 3 1 2 2 | 11 39 1 1 | 43 101 | (+) 32759 | 0.013549 |
| 3 1 2 2 | 13 39 1 1 | 45 101 | (+) 32761 | 0.009728 |
| 3 1 2 2 | 23 46 1 1 | 55 108 | (+) 33429 | 0.007625 |
| 3 1 2 2 | 9 49 1 1 | 41 111 | (+) 33697 | 0.007680 |
| 2 1 3 2 | 22 30 1 1 | 85 92 | (+) 31955 | -0.021358 |
| 2 1 3 2 | 24 30 1 1 | 87 92 | (+) 31957 | -0.013438 |
| 2 1 3 2 | 8 33 1 1 | 71 95 | (+) 32223 | -0.024502 |
| 2 1 3 2 | 10 33 1 1 | 73 95 | (+) 32225 | -0.016142 |
| 2 1 3 2 | 13 33 1 1 | 76 95 | (+) 32228 | 0.006759 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9412
Printed all single excitations greater than 0.197343
Printed all double excitations greater than 0.006498
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5279 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1105 %
Double Excitation Contribution (+/-): 0.9227 % / 1.9668 %
||T1||/||T2|| : 5.7972
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 | | 0.760194 |
| 3 1 | 2 2 | 33 | | -0.532700 |
| 3 1 | 3 2 | 34 | | 0.225670 |
| 3 1 | 4 2 | 35 | | -0.214298 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 41 2 1 | 41 41 | (-) 5401 | -0.007103 |
| 3 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | 0.009464 |
| 3 1 1 1 | 17 41 2 1 | 48 41 | (+) 5408 | 0.007788 |
| 3 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | -0.010829 |
| 3 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | 0.009479 |
| 3 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.014559 |
| 3 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | -0.024950 |
| 3 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.026307 |
| 3 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | -0.028086 |
| 3 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.029003 |
| 3 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | 0.014870 |
| 3 1 1 1 | 21 42 1 1 | 21 42 | (-) 5515 | -0.006829 |
| 3 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | 0.016528 |
| 3 1 1 1 | 25 42 1 1 | 25 42 | (-) 5519 | 0.009686 |
| 3 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | 0.010698 |
| 3 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.013753 |
| 3 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | 0.014292 |
| 3 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | -0.024443 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | -0.021152 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.026139 |
| 3 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | 0.022689 |
| 3 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | -0.027984 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.025220 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.029131 |
| 3 1 1 1 | 20 42 2 1 | 51 42 | (+) 5545 | -0.012581 |
| 3 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | 0.014879 |
| 3 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | -0.014248 |
| 3 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | 0.016599 |
| 3 1 1 1 | 25 42 2 1 | 56 42 | (+) 5550 | -0.008238 |
| 3 1 1 1 | 25 42 2 1 | 56 42 | (-) 5550 | 0.009737 |
| 3 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | -0.008318 |
| 3 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | 0.010767 |
| 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.016588 |
| 3 1 1 1 | 6 43 1 1 | 6 43 | (-) 5634 | 0.007734 |
| 3 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.017162 |
| 3 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | -0.013502 |
| 3 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | 0.008061 |
| 3 1 1 1 | 18 43 1 1 | 18 43 | (-) 5646 | -0.009693 |
| 3 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | -0.009584 |
| 3 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.016883 |
| 3 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | -0.016912 |
| 3 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | 0.019713 |
| 3 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.018864 |
| 3 1 1 1 | 29 43 2 1 | 60 43 | (-) 5688 | -0.011245 |
| 3 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | -0.011312 |
| 3 1 1 1 | 18 44 2 1 | 49 44 | (-) 5811 | 0.006958 |
| 3 1 1 1 | 2 46 1 1 | 2 46 | (-) 6032 | 0.007442 |
| 3 1 1 1 | 2 46 2 1 | 33 46 | (-) 6063 | 0.007065 |
| 4 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | -0.007448 |
| 1 1 3 1 | 14 41 1 1 | 92 41 | (-) 5452 | 0.008406 |
| 1 1 3 1 | 18 41 1 1 | 96 41 | (-) 5456 | 0.009600 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | -0.025869 |
| 1 1 3 1 | 22 41 1 1 | 100 41 | (-) 5460 | -0.012436 |
| 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | 0.026073 |
| 1 1 3 1 | 28 41 1 1 | 106 41 | (-) 5466 | 0.020080 |
| 1 1 3 1 | 30 41 1 1 | 108 41 | (-) 5468 | -0.013175 |
| 1 1 3 1 | 34 41 1 1 | 112 41 | (-) 5472 | 0.013502 |
| 1 1 3 1 | 36 41 1 1 | 114 41 | (-) 5474 | 0.007357 |
| 1 1 3 1 | 42 41 1 1 | 120 41 | (-) 5480 | -0.010152 |
| 1 1 3 1 | 10 42 1 1 | 88 42 | (-) 5582 | 0.007466 |
| 1 1 3 1 | 6 43 1 1 | 84 43 | (-) 5712 | -0.007854 |
| 1 1 3 1 | 7 43 1 1 | 85 43 | (-) 5713 | 0.015837 |
| 1 1 3 1 | 8 43 1 1 | 86 43 | (+) 5714 | 0.010262 |
| 1 1 3 1 | 8 43 1 1 | 86 43 | (-) 5714 | -0.016381 |
| 1 1 3 1 | 9 43 1 1 | 87 43 | (+) 5715 | -0.012767 |
| 1 1 3 1 | 9 43 1 1 | 87 43 | (-) 5715 | 0.019535 |
| 1 1 3 1 | 12 43 1 1 | 90 43 | (+) 5718 | 0.016007 |
| 1 1 3 1 | 12 43 1 1 | 90 43 | (-) 5718 | -0.018869 |
| 1 1 3 1 | 13 43 1 1 | 91 43 | (+) 5719 | 0.009279 |
| 1 1 3 1 | 13 43 1 1 | 91 43 | (-) 5719 | -0.011340 |
| 1 1 3 1 | 15 43 1 1 | 93 43 | (+) 5721 | 0.009886 |
| 1 1 3 1 | 15 43 1 1 | 93 43 | (-) 5721 | -0.011400 |
| 1 1 3 1 | 20 43 1 1 | 98 43 | (-) 5726 | -0.007514 |
| 1 1 3 1 | 21 44 1 1 | 99 44 | (-) 5861 | 0.007719 |
| 1 1 3 1 | 52 44 1 1 | 130 44 | (-) 5892 | 0.007786 |
| 4 2 1 1 | 2 16 1 2 | 2 47 | (+) 27642 | 0.025303 |
| 4 2 1 1 | 3 16 1 2 | 3 47 | (+) 27643 | 0.012896 |
| 4 2 1 1 | 5 16 1 2 | 5 47 | (+) 27645 | 0.014107 |
| 4 2 1 1 | 8 16 1 2 | 8 47 | (+) 27648 | 0.008101 |
| 4 2 1 1 | 10 16 1 2 | 10 47 | (+) 27650 | 0.008140 |
| 3 2 2 1 | 4 17 1 2 | 36 48 | (+) 27770 | -0.008840 |
| 3 2 2 1 | 5 17 1 2 | 37 48 | (+) 27771 | 0.015470 |
| 3 2 2 1 | 6 17 1 2 | 38 48 | (+) 27772 | -0.015238 |
| 3 2 2 1 | 7 17 1 2 | 39 48 | (+) 27773 | 0.017770 |
| 3 2 2 1 | 10 17 1 2 | 42 48 | (+) 27776 | -0.016215 |
| 3 2 2 1 | 11 17 1 2 | 43 48 | (+) 27777 | -0.009967 |
| 3 2 2 1 | 13 17 1 2 | 45 48 | (+) 27779 | -0.009651 |
| 2 2 3 1 | 27 15 1 2 | 90 46 | (+) 27636 | 0.013644 |
| 2 2 3 1 | 28 15 1 2 | 91 46 | (+) 27637 | -0.023084 |
| 2 2 3 1 | 29 15 1 2 | 92 46 | (+) 27638 | 0.024113 |
| 2 2 3 1 | 30 15 1 2 | 93 46 | (+) 27639 | -0.025309 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.197089
Printed all double excitations greater than 0.006799
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.4146 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4149 %
Double Excitation Contribution (+/-): 0.7296 % / 1.8555 %
||T1||/||T2|| : 6.1387
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 | | -0.213809 |
| 1 3 | 2 1 | 80 | | 0.792809 |
| 1 3 | 4 1 | 82 | | -0.399092 |
| 1 3 | 7 1 | 85 | | -0.258373 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 16 48 1 2 | 94 104 | (-) 13896 | 0.033323 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9494
Printed all single excitations greater than 0.197398
Printed all double excitations greater than 0.032156
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= 0.350145
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.301214 8.196458
2 0.350156 9.528221
Converged root to diff. -0.000011 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -106.843640695310725
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1965 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3890 %
Double Excitation Contribution (+/-): 0.7264 % / 1.8846 %
||T1||/||T2|| : 6.1073
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 | | 0.756153 |
| 1 3 | 3 1 | 81 | | 0.500855 |
| 1 3 | 6 1 | 84 | | -0.208685 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 15 46 2 2 | 46 102 | (-) 13580 | 0.008746 |
| 3 1 1 1 | 21 46 2 2 | 52 102 | (-) 13586 | -0.010180 |
| 3 1 1 1 | 31 46 2 2 | 62 102 | (-) 13596 | 0.007325 |
| 3 1 1 1 | 17 47 1 2 | 17 103 | (-) 13685 | 0.013771 |
| 3 1 1 1 | 18 47 1 2 | 18 103 | (-) 13686 | -0.024063 |
| 3 1 1 1 | 19 47 1 2 | 19 103 | (-) 13687 | 0.024241 |
| 3 1 1 1 | 20 47 1 2 | 20 103 | (-) 13688 | -0.027816 |
| 3 1 1 1 | 23 47 1 2 | 23 103 | (-) 13691 | 0.026340 |
| 3 1 1 1 | 24 47 1 2 | 24 103 | (-) 13692 | 0.015660 |
| 3 1 1 1 | 25 47 1 2 | 25 103 | (-) 13693 | -0.006895 |
| 3 1 1 1 | 26 47 1 2 | 26 103 | (-) 13694 | 0.015925 |
| 3 1 1 1 | 29 47 1 2 | 29 103 | (-) 13697 | 0.009193 |
| 3 1 1 1 | 31 47 1 2 | 31 103 | (-) 13699 | 0.009131 |
| 3 1 1 1 | 17 47 2 2 | 48 103 | (-) 13716 | 0.014358 |
| 3 1 1 1 | 18 47 2 2 | 49 103 | (-) 13717 | -0.025435 |
| 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | 0.026986 |
| 3 1 1 1 | 20 47 2 2 | 51 103 | (-) 13719 | -0.030693 |
| 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | 0.031008 |
| 3 1 1 1 | 24 47 2 2 | 55 103 | (-) 13723 | 0.018379 |
| 3 1 1 1 | 25 47 2 2 | 56 103 | (-) 13724 | -0.009047 |
| 3 1 1 1 | 26 47 2 2 | 57 103 | (-) 13725 | 0.019776 |
| 3 1 1 1 | 29 47 2 2 | 60 103 | (-) 13728 | 0.011577 |
| 3 1 1 1 | 31 47 2 2 | 62 103 | (-) 13730 | 0.011306 |
| 3 1 1 1 | 16 49 2 2 | 47 105 | (-) 13983 | -0.012898 |
| 3 1 1 1 | 22 49 2 2 | 53 105 | (-) 13989 | 0.012473 |
| 3 1 1 1 | 25 49 2 2 | 56 105 | (-) 13992 | 0.010054 |
| 3 1 1 1 | 31 49 2 2 | 62 105 | (-) 13998 | 0.007257 |
| 3 1 1 1 | 1 50 1 2 | 1 106 | (-) 14071 | 0.012789 |
| 3 1 1 1 | 3 50 1 2 | 3 106 | (-) 14073 | 0.013054 |
| 3 1 1 1 | 6 50 1 2 | 6 106 | (-) 14076 | 0.007691 |
| 3 1 1 1 | 8 50 1 2 | 8 106 | (-) 14078 | 0.007564 |
| 3 1 1 1 | 27 53 1 2 | 27 109 | (+) 14499 | 0.007380 |
| 3 1 1 1 | 20 55 2 2 | 51 111 | (+) 14791 | 0.006905 |
| 4 1 2 1 | 2 47 1 2 | 64 103 | (-) 13732 | 0.008513 |
| 4 1 2 1 | 1 48 1 2 | 63 104 | (-) 13865 | 0.006916 |
| 4 1 2 1 | 5 54 1 2 | 67 110 | (+) 14673 | -0.018347 |
| 4 1 2 1 | 7 54 1 2 | 69 110 | (+) 14675 | -0.011115 |
| 1 1 3 1 | 43 35 1 2 | 121 91 | (-) 12181 | -0.007613 |
| 1 1 3 1 | 18 46 1 2 | 96 102 | (-) 13630 | 0.006683 |
| 1 1 3 1 | 22 46 1 2 | 100 102 | (-) 13634 | 0.006784 |
| 1 1 3 1 | 23 46 1 2 | 101 102 | (-) 13635 | -0.020852 |
| 1 1 3 1 | 26 46 1 2 | 104 102 | (-) 13638 | -0.009354 |
| 1 1 3 1 | 29 46 1 2 | 107 102 | (-) 13641 | 0.019630 |
| 1 1 3 1 | 32 46 1 2 | 110 102 | (-) 13644 | 0.015446 |
| 1 1 3 1 | 34 46 1 2 | 112 102 | (-) 13646 | -0.009607 |
| 1 1 3 1 | 38 46 1 2 | 116 102 | (-) 13650 | 0.010337 |
| 1 1 3 1 | 46 46 1 2 | 124 102 | (-) 13658 | -0.007862 |
| 1 1 3 1 | 12 48 1 2 | 90 104 | (-) 13892 | 0.006628 |
| 1 1 3 1 | 13 48 1 2 | 91 104 | (-) 13893 | -0.006927 |
| 1 1 3 1 | 16 48 1 2 | 94 104 | (-) 13896 | 0.007892 |
| 1 1 3 1 | 54 48 1 2 | 132 104 | (-) 13934 | -0.006775 |
| 1 1 3 1 | 19 49 1 2 | 97 105 | (-) 14033 | 0.008931 |
| 1 1 3 1 | 20 49 1 2 | 98 105 | (-) 14034 | -0.015926 |
| 1 1 3 1 | 21 49 1 2 | 99 105 | (-) 14035 | 0.015339 |
| 1 1 3 1 | 22 49 1 2 | 100 105 | (-) 14036 | -0.018894 |
| 1 1 3 1 | 25 49 1 2 | 103 105 | (-) 14039 | 0.016745 |
| 1 1 3 1 | 26 49 1 2 | 104 105 | (-) 14040 | 0.011256 |
| 1 1 3 1 | 28 49 1 2 | 106 105 | (-) 14042 | 0.010592 |
| 1 1 3 1 | 50 49 1 2 | 128 105 | (-) 14064 | 0.009061 |
| 1 1 3 1 | 51 49 1 2 | 129 105 | (-) 14065 | -0.016313 |
| 1 1 3 1 | 52 49 1 2 | 130 105 | (-) 14066 | 0.017068 |
| 1 1 3 1 | 53 49 1 2 | 131 105 | (-) 14067 | -0.020252 |
| 1 1 3 1 | 56 49 1 2 | 134 105 | (-) 14070 | 0.019757 |
| 1 1 3 1 | 6 53 1 2 | 84 109 | (-) 14556 | 0.006824 |
| 1 1 3 1 | 8 53 1 2 | 86 109 | (-) 14558 | 0.008608 |
| 1 1 3 1 | 39 53 1 2 | 117 109 | (-) 14589 | 0.008471 |
| 1 1 3 1 | 42 53 1 2 | 120 109 | (-) 14592 | -0.007505 |
| 3 2 1 2 | 22 2 2 1 | 53 114 | (+) 15195 | -0.008449 |
| 3 2 1 2 | 8 6 2 1 | 39 118 | (+) 15717 | 0.017426 |
| 3 2 1 2 | 10 6 2 1 | 41 118 | (+) 15719 | 0.010970 |
| 3 2 1 2 | 23 7 1 1 | 23 119 | (+) 15835 | -0.007695 |
| 3 2 1 2 | 25 10 1 1 | 25 122 | (+) 16239 | 0.013536 |
| 3 2 1 2 | 27 10 1 1 | 27 122 | (+) 16241 | 0.008745 |
| 1 2 3 2 | 27 12 1 1 | 105 124 | (+) 16587 | -0.007911 |
| 1 2 3 2 | 53 17 1 1 | 131 129 | (+) 17283 | 0.009231 |
| 1 2 3 2 | 55 17 1 1 | 133 129 | (+) 17285 | 0.006518 |
| 1 2 3 2 | 9 26 1 1 | 87 138 | (-) 18445 | -0.007613 |
| 4 1 1 2 | 15 32 2 1 | 31 94 | (+) 32089 | 0.021604 |
| 4 1 1 2 | 3 38 1 1 | 3 100 | (+) 32625 | 0.022808 |
| 4 1 1 2 | 5 38 1 1 | 5 100 | (+) 32627 | 0.014161 |
| 4 1 1 2 | 13 42 2 1 | 29 104 | (+) 33027 | 0.013322 |
| 4 1 1 2 | 15 42 2 1 | 31 104 | (+) 33029 | 0.008779 |
| 3 1 2 2 | 13 29 1 1 | 45 91 | (+) 31821 | 0.012149 |
| 3 1 2 2 | 15 29 1 1 | 47 91 | (+) 31823 | 0.007450 |
| 3 1 2 2 | 1 32 1 1 | 33 94 | (+) 32091 | 0.013269 |
| 3 1 2 2 | 11 39 1 1 | 43 101 | (+) 32759 | 0.013483 |
| 3 1 2 2 | 13 39 1 1 | 45 101 | (+) 32761 | 0.009684 |
| 3 1 2 2 | 23 46 1 1 | 55 108 | (+) 33429 | 0.007620 |
| 3 1 2 2 | 9 49 1 1 | 41 111 | (+) 33697 | 0.007682 |
| 2 1 3 2 | 22 30 1 1 | 85 92 | (+) 31955 | -0.021108 |
| 2 1 3 2 | 24 30 1 1 | 87 92 | (+) 31957 | -0.013289 |
| 2 1 3 2 | 8 33 1 1 | 71 95 | (+) 32223 | -0.024294 |
| 2 1 3 2 | 10 33 1 1 | 73 95 | (+) 32225 | -0.016015 |
| 2 1 3 2 | 13 33 1 1 | 76 95 | (+) 32228 | 0.006711 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9412
Printed all single excitations greater than 0.197372
Printed all double excitations greater than 0.006463
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5282 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1439 %
Double Excitation Contribution (+/-): 0.9104 % / 1.9457 %
||T1||/||T2|| : 5.8320
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 | | 0.760414 |
| 3 1 | 2 2 | 33 | | -0.532720 |
| 3 1 | 3 2 | 34 | | 0.225723 |
| 3 1 | 4 2 | 35 | | -0.214228 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 41 2 1 | 41 41 | (-) 5401 | -0.007080 |
| 3 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | 0.009439 |
| 3 1 1 1 | 17 41 2 1 | 48 41 | (+) 5408 | 0.007774 |
| 3 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | -0.010815 |
| 3 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | 0.009485 |
| 3 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.014374 |
| 3 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | -0.024673 |
| 3 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.026058 |
| 3 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | -0.027857 |
| 3 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.028857 |
| 3 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | 0.014801 |
| 3 1 1 1 | 21 42 1 1 | 21 42 | (-) 5515 | -0.006817 |
| 3 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | 0.016502 |
| 3 1 1 1 | 25 42 1 1 | 25 42 | (-) 5519 | 0.009682 |
| 3 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | 0.010701 |
| 3 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.013566 |
| 3 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | 0.014116 |
| 3 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | -0.024169 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | -0.020927 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.025894 |
| 3 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | 0.022483 |
| 3 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | -0.027758 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.025075 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.028986 |
| 3 1 1 1 | 20 42 2 1 | 51 42 | (+) 5545 | -0.012515 |
| 3 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | 0.014809 |
| 3 1 1 1 | 21 42 2 1 | 52 42 | (-) 5546 | -0.006767 |
| 3 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | -0.014221 |
| 3 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | 0.016573 |
| 3 1 1 1 | 25 42 2 1 | 56 42 | (+) 5550 | -0.008234 |
| 3 1 1 1 | 25 42 2 1 | 56 42 | (-) 5550 | 0.009733 |
| 3 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | -0.008322 |
| 3 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | 0.010769 |
| 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.016450 |
| 3 1 1 1 | 6 43 1 1 | 6 43 | (-) 5634 | 0.007691 |
| 3 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.017083 |
| 3 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | -0.013467 |
| 3 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | 0.008046 |
| 3 1 1 1 | 18 43 1 1 | 18 43 | (-) 5646 | -0.009676 |
| 3 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | -0.009479 |
| 3 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.016722 |
| 3 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | -0.016770 |
| 3 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | 0.019574 |
| 3 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.018776 |
| 3 1 1 1 | 29 43 2 1 | 60 43 | (-) 5688 | -0.011195 |
| 3 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | -0.011291 |
| 3 1 1 1 | 18 44 2 1 | 49 44 | (-) 5811 | 0.006935 |
| 3 1 1 1 | 2 46 1 1 | 2 46 | (-) 6032 | 0.007409 |
| 3 1 1 1 | 2 46 2 1 | 33 46 | (-) 6063 | 0.007038 |
| 4 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | -0.007445 |
| 1 1 3 1 | 14 41 1 1 | 92 41 | (-) 5452 | 0.008302 |
| 1 1 3 1 | 18 41 1 1 | 96 41 | (-) 5456 | 0.009514 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | -0.025634 |
| 1 1 3 1 | 22 41 1 1 | 100 41 | (-) 5460 | -0.012364 |
| 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | 0.025945 |
| 1 1 3 1 | 28 41 1 1 | 106 41 | (-) 5466 | 0.020027 |
| 1 1 3 1 | 30 41 1 1 | 108 41 | (-) 5468 | -0.013150 |
| 1 1 3 1 | 34 41 1 1 | 112 41 | (-) 5472 | 0.013483 |
| 1 1 3 1 | 35 41 1 1 | 113 41 | (-) 5473 | 0.006772 |
| 1 1 3 1 | 36 41 1 1 | 114 41 | (-) 5474 | 0.007353 |
| 1 1 3 1 | 37 41 1 1 | 115 41 | (-) 5475 | 0.006785 |
| 1 1 3 1 | 42 41 1 1 | 120 41 | (-) 5480 | -0.010170 |
| 1 1 3 1 | 10 42 1 1 | 88 42 | (-) 5582 | 0.007455 |
| 1 1 3 1 | 6 43 1 1 | 84 43 | (-) 5712 | -0.007746 |
| 1 1 3 1 | 7 43 1 1 | 85 43 | (-) 5713 | 0.015681 |
| 1 1 3 1 | 8 43 1 1 | 86 43 | (+) 5714 | 0.010161 |
| 1 1 3 1 | 8 43 1 1 | 86 43 | (-) 5714 | -0.016244 |
| 1 1 3 1 | 9 43 1 1 | 87 43 | (+) 5715 | -0.012666 |
| 1 1 3 1 | 9 43 1 1 | 87 43 | (-) 5715 | 0.019401 |
| 1 1 3 1 | 12 43 1 1 | 90 43 | (+) 5718 | 0.015920 |
| 1 1 3 1 | 12 43 1 1 | 90 43 | (-) 5718 | -0.018783 |
| 1 1 3 1 | 13 43 1 1 | 91 43 | (+) 5719 | 0.009233 |
| 1 1 3 1 | 13 43 1 1 | 91 43 | (-) 5719 | -0.011290 |
| 1 1 3 1 | 15 43 1 1 | 93 43 | (+) 5721 | 0.009863 |
| 1 1 3 1 | 15 43 1 1 | 93 43 | (-) 5721 | -0.011379 |
| 1 1 3 1 | 20 43 1 1 | 98 43 | (-) 5726 | -0.007510 |
| 1 1 3 1 | 21 44 1 1 | 99 44 | (-) 5861 | 0.007695 |
| 1 1 3 1 | 52 44 1 1 | 130 44 | (-) 5892 | 0.007765 |
| 4 2 1 1 | 2 16 1 2 | 2 47 | (+) 27642 | 0.025158 |
| 4 2 1 1 | 3 16 1 2 | 3 47 | (+) 27643 | 0.012826 |
| 4 2 1 1 | 5 16 1 2 | 5 47 | (+) 27645 | 0.014080 |
| 4 2 1 1 | 8 16 1 2 | 8 47 | (+) 27648 | 0.008097 |
| 4 2 1 1 | 10 16 1 2 | 10 47 | (+) 27650 | 0.008144 |
| 3 2 2 1 | 4 17 1 2 | 36 48 | (+) 27770 | -0.008728 |
| 3 2 2 1 | 5 17 1 2 | 37 48 | (+) 27771 | 0.015302 |
| 3 2 2 1 | 6 17 1 2 | 38 48 | (+) 27772 | -0.015092 |
| 3 2 2 1 | 7 17 1 2 | 39 48 | (+) 27773 | 0.017627 |
| 3 2 2 1 | 10 17 1 2 | 42 48 | (+) 27776 | -0.016128 |
| 3 2 2 1 | 11 17 1 2 | 43 48 | (+) 27777 | -0.009916 |
| 3 2 2 1 | 13 17 1 2 | 45 48 | (+) 27779 | -0.009630 |
| 2 2 3 1 | 27 15 1 2 | 90 46 | (+) 27636 | 0.013451 |
| 2 2 3 1 | 28 15 1 2 | 91 46 | (+) 27637 | -0.022797 |
| 2 2 3 1 | 29 15 1 2 | 92 46 | (+) 27638 | 0.023858 |
| 2 2 3 1 | 30 15 1 2 | 93 46 | (+) 27639 | -0.025076 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.197123
Printed all double excitations greater than 0.006760
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.301214
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.301189 8.195782
Converged root to diff. 0.000025 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -106.892606901315602
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1958 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4285 %
Double Excitation Contribution (+/-): 0.7127 % / 1.8588 %
||T1||/||T2|| : 6.1553
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 | | 0.756287 |
| 1 3 | 3 1 | 81 | | 0.500928 |
| 1 3 | 6 1 | 84 | | -0.208712 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 15 46 2 2 | 46 102 | (-) 13580 | 0.008718 |
| 3 1 1 1 | 21 46 2 2 | 52 102 | (-) 13586 | -0.010163 |
| 3 1 1 1 | 31 46 2 2 | 62 102 | (-) 13596 | 0.007330 |
| 3 1 1 1 | 17 47 1 2 | 17 103 | (-) 13685 | 0.013544 |
| 3 1 1 1 | 18 47 1 2 | 18 103 | (-) 13686 | -0.023724 |
| 3 1 1 1 | 19 47 1 2 | 19 103 | (-) 13687 | 0.023939 |
| 3 1 1 1 | 20 47 1 2 | 20 103 | (-) 13688 | -0.027530 |
| 3 1 1 1 | 23 47 1 2 | 23 103 | (-) 13691 | 0.026163 |
| 3 1 1 1 | 24 47 1 2 | 24 103 | (-) 13692 | 0.015561 |
| 3 1 1 1 | 25 47 1 2 | 25 103 | (-) 13693 | -0.006879 |
| 3 1 1 1 | 26 47 1 2 | 26 103 | (-) 13694 | 0.015882 |
| 3 1 1 1 | 29 47 1 2 | 29 103 | (-) 13697 | 0.009180 |
| 3 1 1 1 | 31 47 1 2 | 31 103 | (-) 13699 | 0.009128 |
| 3 1 1 1 | 17 47 2 2 | 48 103 | (-) 13716 | 0.014159 |
| 3 1 1 1 | 18 47 2 2 | 49 103 | (-) 13717 | -0.025134 |
| 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | 0.026714 |
| 3 1 1 1 | 20 47 2 2 | 51 103 | (-) 13719 | -0.030434 |
| 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | 0.030845 |
| 3 1 1 1 | 24 47 2 2 | 55 103 | (-) 13723 | 0.018289 |
| 3 1 1 1 | 25 47 2 2 | 56 103 | (-) 13724 | -0.009026 |
| 3 1 1 1 | 26 47 2 2 | 57 103 | (-) 13725 | 0.019735 |
| 3 1 1 1 | 29 47 2 2 | 60 103 | (-) 13728 | 0.011565 |
| 3 1 1 1 | 31 47 2 2 | 62 103 | (-) 13730 | 0.011303 |
| 3 1 1 1 | 16 49 2 2 | 47 105 | (-) 13983 | -0.012712 |
| 3 1 1 1 | 22 49 2 2 | 53 105 | (-) 13989 | 0.012381 |
| 3 1 1 1 | 25 49 2 2 | 56 105 | (-) 13992 | 0.010016 |
| 3 1 1 1 | 31 49 2 2 | 62 105 | (-) 13998 | 0.007243 |
| 3 1 1 1 | 1 50 1 2 | 1 106 | (-) 14071 | 0.012731 |
| 3 1 1 1 | 3 50 1 2 | 3 106 | (-) 14073 | 0.013029 |
| 3 1 1 1 | 6 50 1 2 | 6 106 | (-) 14076 | 0.007683 |
| 3 1 1 1 | 8 50 1 2 | 8 106 | (-) 14078 | 0.007563 |
| 3 1 1 1 | 27 53 1 2 | 27 109 | (+) 14499 | 0.007246 |
| 3 1 1 1 | 20 55 2 2 | 51 111 | (+) 14791 | 0.006876 |
| 4 1 2 1 | 2 47 1 2 | 64 103 | (-) 13732 | 0.008525 |
| 4 1 2 1 | 1 48 1 2 | 63 104 | (-) 13865 | 0.006878 |
| 4 1 2 1 | 5 54 1 2 | 67 110 | (+) 14673 | -0.018040 |
| 4 1 2 1 | 7 54 1 2 | 69 110 | (+) 14675 | -0.010930 |
| 1 1 3 1 | 43 35 1 2 | 121 91 | (-) 12181 | -0.007605 |
| 1 1 3 1 | 18 46 1 2 | 96 102 | (-) 13630 | 0.006541 |
| 1 1 3 1 | 22 46 1 2 | 100 102 | (-) 13634 | 0.006688 |
| 1 1 3 1 | 23 46 1 2 | 101 102 | (-) 13635 | -0.020546 |
| 1 1 3 1 | 26 46 1 2 | 104 102 | (-) 13638 | -0.009267 |
| 1 1 3 1 | 29 46 1 2 | 107 102 | (-) 13641 | 0.019477 |
| 1 1 3 1 | 32 46 1 2 | 110 102 | (-) 13644 | 0.015382 |
| 1 1 3 1 | 34 46 1 2 | 112 102 | (-) 13646 | -0.009575 |
| 1 1 3 1 | 38 46 1 2 | 116 102 | (-) 13650 | 0.010315 |
| 1 1 3 1 | 46 46 1 2 | 124 102 | (-) 13658 | -0.007875 |
| 1 1 3 1 | 12 48 1 2 | 90 104 | (-) 13892 | 0.006568 |
| 1 1 3 1 | 13 48 1 2 | 91 104 | (-) 13893 | -0.006873 |
| 1 1 3 1 | 16 48 1 2 | 94 104 | (-) 13896 | 0.007856 |
| 1 1 3 1 | 54 48 1 2 | 132 104 | (-) 13934 | -0.006766 |
| 1 1 3 1 | 19 49 1 2 | 97 105 | (-) 14033 | 0.008790 |
| 1 1 3 1 | 20 49 1 2 | 98 105 | (-) 14034 | -0.015715 |
| 1 1 3 1 | 21 49 1 2 | 99 105 | (-) 14035 | 0.015155 |
| 1 1 3 1 | 22 49 1 2 | 100 105 | (-) 14036 | -0.018717 |
| 1 1 3 1 | 25 49 1 2 | 103 105 | (-) 14039 | 0.016640 |
| 1 1 3 1 | 26 49 1 2 | 104 105 | (-) 14040 | 0.011193 |
| 1 1 3 1 | 28 49 1 2 | 106 105 | (-) 14042 | 0.010567 |
| 1 1 3 1 | 50 49 1 2 | 128 105 | (-) 14064 | 0.008942 |
| 1 1 3 1 | 51 49 1 2 | 129 105 | (-) 14065 | -0.016129 |
| 1 1 3 1 | 52 49 1 2 | 130 105 | (-) 14066 | 0.016903 |
| 1 1 3 1 | 53 49 1 2 | 131 105 | (-) 14067 | -0.020092 |
| 1 1 3 1 | 56 49 1 2 | 134 105 | (-) 14070 | 0.019659 |
| 1 1 3 1 | 6 53 1 2 | 84 109 | (-) 14556 | 0.006741 |
| 1 1 3 1 | 8 53 1 2 | 86 109 | (-) 14558 | 0.008540 |
| 1 1 3 1 | 39 53 1 2 | 117 109 | (-) 14589 | 0.008409 |
| 1 1 3 1 | 42 53 1 2 | 120 109 | (-) 14592 | -0.007471 |
| 3 2 1 2 | 22 2 2 1 | 53 114 | (+) 15195 | -0.008350 |
| 3 2 1 2 | 8 6 2 1 | 39 118 | (+) 15717 | 0.017269 |
| 3 2 1 2 | 10 6 2 1 | 41 118 | (+) 15719 | 0.010876 |
| 3 2 1 2 | 23 7 1 1 | 23 119 | (+) 15835 | -0.007680 |
| 3 2 1 2 | 25 10 1 1 | 25 122 | (+) 16239 | 0.013469 |
| 3 2 1 2 | 27 10 1 1 | 27 122 | (+) 16241 | 0.008706 |
| 3 2 1 2 | 18 28 2 1 | 49 140 | (+) 18675 | -0.006470 |
| 1 2 3 2 | 27 12 1 1 | 105 124 | (+) 16587 | -0.007876 |
| 1 2 3 2 | 53 17 1 1 | 131 129 | (+) 17283 | 0.009209 |
| 1 2 3 2 | 55 17 1 1 | 133 129 | (+) 17285 | 0.006503 |
| 1 2 3 2 | 9 26 1 1 | 87 138 | (-) 18445 | -0.007605 |
| 4 1 1 2 | 15 32 2 1 | 31 94 | (+) 32089 | 0.021284 |
| 4 1 1 2 | 3 38 1 1 | 3 100 | (+) 32625 | 0.022622 |
| 4 1 1 2 | 5 38 1 1 | 5 100 | (+) 32627 | 0.014051 |
| 4 1 1 2 | 13 42 2 1 | 29 104 | (+) 33027 | 0.013277 |
| 4 1 1 2 | 15 42 2 1 | 31 104 | (+) 33029 | 0.008752 |
| 3 1 2 2 | 13 29 1 1 | 45 91 | (+) 31821 | 0.011905 |
| 3 1 2 2 | 15 29 1 1 | 47 91 | (+) 31823 | 0.007301 |
| 3 1 2 2 | 1 32 1 1 | 33 94 | (+) 32091 | 0.013075 |
| 3 1 2 2 | 11 39 1 1 | 43 101 | (+) 32759 | 0.013378 |
| 3 1 2 2 | 13 39 1 1 | 45 101 | (+) 32761 | 0.009617 |
| 3 1 2 2 | 23 46 1 1 | 55 108 | (+) 33429 | 0.007607 |
| 3 1 2 2 | 9 49 1 1 | 41 111 | (+) 33697 | 0.007678 |
| 2 1 3 2 | 22 30 1 1 | 85 92 | (+) 31955 | -0.020744 |
| 2 1 3 2 | 24 30 1 1 | 87 92 | (+) 31957 | -0.013066 |
| 2 1 3 2 | 8 33 1 1 | 71 95 | (+) 32223 | -0.023989 |
| 2 1 3 2 | 10 33 1 1 | 73 95 | (+) 32225 | -0.015826 |
| 2 1 3 2 | 13 33 1 1 | 76 95 | (+) 32228 | 0.006637 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9412
Printed all single excitations greater than 0.197412
Printed all double excitations greater than 0.006414
*******************************************************************************
--------------------------
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= 0.445208
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3723148170 10.1312015328
2 0.3737466635 10.1701640573
3 0.4446456809 12.0994244607
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.821481556423493
@@ 4 2 -106.820049709948819
@@ 4 3 -106.749150692521766
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1312 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5826 %
Double Excitation Contribution : 7.4174 %
||T1||/||T2|| : 3.5329
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 | | 0.534541 |
| 2 3 | 2 1 | 65 | | -0.363005 |
| 3 2 | 1 1 | 33 | | 0.534541 |
| 3 2 | 2 1 | 34 | | -0.363005 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | -0.012262 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.015331 |
| 4 1 1 1 | 6 5 1 2 | 6 61 | 23602 | -0.013489 |
| 4 1 1 1 | 14 5 1 2 | 14 61 | 23610 | 0.011476 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.014964 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.025286 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.025637 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.029703 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | -0.011932 |
| 4 1 1 1 | 2 11 1 2 | 2 67 | 24162 | -0.011142 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | 0.014141 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.021703 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.037182 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.039778 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.043128 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.045110 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | -0.024288 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.014214 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.027712 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | -0.016107 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.015591 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.012378 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.029004 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | 0.017638 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.018520 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.014933 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.023873 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.022993 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.026790 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.031106 |
| 2 1 3 1 | 25 4 1 2 | 88 60 | 23590 | 0.014578 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | -0.028484 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | -0.021844 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.020705 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.034277 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.035887 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.037984 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.038651 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | -0.019992 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.011256 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.022264 |
| 2 1 3 1 | 21 5 1 2 | 84 61 | 23680 | -0.012773 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | -0.012607 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | -0.018647 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | 0.017740 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | 0.014039 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.024630 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | 0.015218 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.015018 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.031106 |
| 4 2 1 2 | 14 6 2 1 | 30 118 | 28984 | 0.014578 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.021703 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.037182 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.039778 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.043128 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.045110 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | -0.024288 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.014214 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.027712 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | -0.016107 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | -0.015591 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.012378 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | -0.018647 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | 0.017740 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.014039 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.025286 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | 0.025637 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.029703 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.029004 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | 0.017638 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | 0.018520 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | -0.028484 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.021844 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.015331 |
| 3 2 2 2 | 10 6 1 1 | 42 118 | 28996 | -0.013489 |
| 3 2 2 2 | 18 6 1 1 | 50 118 | 29004 | 0.011476 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.014933 |
| 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | -0.012262 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | 0.014141 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.020705 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.034277 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.035887 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.037984 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.038651 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | -0.019992 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.011256 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.022264 |
| 2 2 3 2 | 26 6 1 1 | 89 118 | 29043 | -0.012773 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | -0.012607 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.023873 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | 0.022993 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.026790 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.024630 |
| 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | 0.015218 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | 0.015018 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | 0.014964 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | -0.011932 |
| 2 2 3 2 | 6 12 1 1 | 69 124 | 29587 | -0.011142 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9442
Printed all single excitations greater than 0.192440
Printed all double excitations greater than 0.010894
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.1702 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7704 %
Double Excitation Contribution : 7.2296 %
||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 3 | 1 1 | 64 | | -0.537584 |
| 2 3 | 2 1 | 65 | | 0.360862 |
| 3 2 | 1 1 | 33 | | 0.537584 |
| 3 2 | 2 1 | 34 | | -0.360862 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 13 1 1 1 | 91 1 | 91 | 0.010882 |
| 1 2 3 1 | 49 1 1 1 | 127 1 | 127 | -0.010882 |
| 3 1 1 2 | 1 9 1 1 | 1 71 | 9381 | 0.010882 |
| 3 1 1 2 | 1 45 1 1 | 1 107 | 14205 | 0.010882 |
| 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | -0.012304 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.015413 |
| 4 1 1 1 | 6 5 1 2 | 6 61 | 23602 | -0.013557 |
| 4 1 1 1 | 14 5 1 2 | 14 61 | 23610 | 0.011530 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.012459 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.023438 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.024522 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.028783 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | -0.011289 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | 0.014203 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.020737 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.036569 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.039568 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.042963 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.045160 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | -0.024270 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.014285 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.027758 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | -0.016132 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.015612 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.012412 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.028396 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | 0.017291 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.018214 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.014655 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.023438 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.022722 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.026449 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | -0.010838 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.031288 |
| 2 1 3 1 | 25 4 1 2 | 88 60 | 23590 | 0.014660 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | -0.028644 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | -0.021956 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.020737 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.034373 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.036035 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.038161 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.038886 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | -0.020116 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.011359 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.022411 |
| 2 1 3 1 | 21 5 1 2 | 84 61 | 23680 | -0.012861 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | -0.012706 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | -0.018511 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | 0.017610 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | 0.013930 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.024498 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | 0.015126 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.014964 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | 0.010838 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.031288 |
| 4 2 1 2 | 14 6 2 1 | 30 118 | 28984 | -0.014660 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | 0.020737 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | -0.036569 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.039568 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | -0.042963 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | 0.045160 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | 0.024270 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | -0.014285 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.027758 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | 0.016132 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.015612 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | 0.012412 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | 0.018511 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | -0.017610 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | -0.013930 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | 0.023438 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.024522 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.028783 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.028396 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | -0.017291 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.018214 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | 0.028644 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | 0.021956 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | -0.015413 |
| 3 2 2 2 | 10 6 1 1 | 42 118 | 28996 | 0.013557 |
| 3 2 2 2 | 18 6 1 1 | 50 118 | 29004 | -0.011530 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.014655 |
| 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | 0.012304 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | -0.014203 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | 0.020737 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | -0.034373 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.036035 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | -0.038161 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | 0.038886 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | 0.020116 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | -0.011359 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.022411 |
| 2 2 3 2 | 26 6 1 1 | 89 118 | 29043 | 0.012861 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | 0.012706 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | 0.023438 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.022722 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.026449 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.024498 |
| 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | -0.015126 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.014964 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.012459 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | 0.011289 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9458
Printed all single excitations greater than 0.192635
Printed all double excitations greater than 0.010755
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.0994 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5611 %
Double Excitation Contribution : 7.4389 %
||T1||/||T2|| : 3.5274
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 | | 0.394650 |
| 2 3 | 2 1 | 65 | | 0.510621 |
| 2 3 | 4 1 | 67 | | 0.202035 |
| 3 2 | 1 1 | 33 | | 0.394652 |
| 3 2 | 2 1 | 34 | | 0.510623 |
| 3 2 | 4 1 | 36 | | 0.202036 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.012885 |
| 4 1 1 1 | 16 6 1 2 | 16 62 | 23706 | -0.011579 |
| 4 1 1 1 | 6 6 2 2 | 22 62 | 23712 | 0.013446 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | -0.018727 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | 0.035768 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.036455 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.041556 |
| 4 1 1 1 | 1 11 1 2 | 1 67 | 24161 | -0.012474 |
| 4 1 1 1 | 2 11 1 2 | 2 67 | 24162 | 0.017118 |
| 4 1 1 1 | 5 11 1 2 | 5 67 | 24165 | -0.014576 |
| 4 1 1 1 | 15 11 2 2 | 31 67 | 24191 | 0.015231 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.016472 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.026915 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.030618 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.031160 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.034651 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | -0.016897 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.011914 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.020731 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | -0.012005 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.011584 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.041923 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | -0.023993 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | 0.012659 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | -0.026369 |
| 3 1 2 1 | 7 7 1 2 | 39 63 | 23823 | -0.015364 |
| 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | -0.014871 |
| 3 1 2 1 | 11 7 1 2 | 43 63 | 23827 | -0.011572 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | -0.016316 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | 0.033639 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.032234 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.037099 |
| 3 1 2 1 | 1 11 1 2 | 33 67 | 24193 | 0.016120 |
| 3 1 2 1 | 4 11 1 2 | 36 67 | 24196 | -0.012008 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.025170 |
| 2 1 3 1 | 25 4 1 2 | 88 60 | 23590 | 0.012043 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | -0.022433 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | -0.016846 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.015771 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.023819 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.027821 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.026615 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.029793 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | -0.013243 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.016510 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | 0.027971 |
| 2 1 3 1 | 11 6 1 2 | 74 62 | 23764 | 0.013013 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | -0.026200 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.020505 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | 0.013639 |
| 2 1 3 1 | 23 6 1 2 | 86 62 | 23776 | -0.013229 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.035522 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | -0.020270 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | -0.021243 |
| 2 1 3 1 | 7 7 1 2 | 70 63 | 23854 | -0.012223 |
| 2 1 3 1 | 9 7 1 2 | 72 63 | 23856 | -0.012039 |
| 2 1 3 1 | 31 10 1 2 | 94 66 | 24160 | 0.015016 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.025169 |
| 4 2 1 2 | 14 6 2 1 | 30 118 | 28984 | 0.012043 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.016472 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.026915 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.030618 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.031160 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.034650 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | -0.016896 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.011914 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.020731 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | -0.012005 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | -0.011584 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | 0.027971 |
| 4 2 1 2 | 16 8 1 1 | 16 120 | 29158 | 0.013013 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | -0.026200 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | -0.020504 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | 0.013639 |
| 4 2 1 2 | 12 8 2 1 | 28 120 | 29170 | -0.013229 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | 0.035768 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.036454 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.041556 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.041922 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | -0.023993 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | 0.012659 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.026369 |
| 4 2 1 2 | 12 9 1 1 | 12 121 | 29248 | -0.015364 |
| 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | -0.014870 |
| 4 2 1 2 | 16 9 1 1 | 16 121 | 29252 | -0.011572 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | -0.022433 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.016846 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.012885 |
| 3 2 2 2 | 20 7 1 1 | 52 119 | 29100 | -0.011579 |
| 3 2 2 2 | 26 7 1 1 | 58 119 | 29106 | 0.013446 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.016316 |
| 3 2 2 2 | 4 12 1 1 | 36 124 | 29554 | 0.015231 |
| 3 2 2 2 | 6 12 1 1 | 38 124 | 29556 | 0.016120 |
| 3 2 2 2 | 9 12 1 1 | 41 124 | 29559 | -0.012008 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.015771 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.023819 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.027821 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.026615 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.029792 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | -0.013243 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.016510 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | 0.033639 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.032234 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.037099 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.035522 |
| 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | -0.020270 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.021243 |
| 2 2 3 2 | 12 8 1 1 | 75 120 | 29217 | -0.012223 |
| 2 2 3 2 | 14 8 1 1 | 77 120 | 29219 | -0.012039 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.018727 |
| 2 2 3 2 | 4 12 1 1 | 67 124 | 29585 | 0.015016 |
| 2 2 3 2 | 5 12 1 1 | 68 124 | 29586 | -0.012474 |
| 2 2 3 2 | 6 12 1 1 | 69 124 | 29587 | 0.017118 |
| 2 2 3 2 | 9 12 1 1 | 72 124 | 29590 | -0.014576 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.192417
Printed all double excitations greater than 0.010910
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= 0.444646
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.372314 10.131176
2 0.373746 10.170137
3 0.444644 12.099391
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -106.749151915628659
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1312 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5826 %
Double Excitation Contribution : 7.4174 %
||T1||/||T2|| : 3.5329
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 | | 0.534542 |
| 2 3 | 2 1 | 65 | | -0.363004 |
| 3 2 | 1 1 | 33 | | 0.534542 |
| 3 2 | 2 1 | 34 | | -0.363004 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | -0.012262 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.015331 |
| 4 1 1 1 | 6 5 1 2 | 6 61 | 23602 | -0.013489 |
| 4 1 1 1 | 14 5 1 2 | 14 61 | 23610 | 0.011476 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.014964 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.025286 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.025637 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.029703 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | -0.011932 |
| 4 1 1 1 | 2 11 1 2 | 2 67 | 24162 | -0.011142 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | 0.014141 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.021703 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.037182 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.039778 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.043128 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.045110 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | -0.024288 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.014214 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.027712 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | -0.016107 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.015591 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.012378 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.029004 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | 0.017638 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.018520 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.014933 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.023873 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.022993 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.026790 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.031106 |
| 2 1 3 1 | 25 4 1 2 | 88 60 | 23590 | 0.014578 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | -0.028485 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | -0.021844 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.020705 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.034277 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.035887 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.037984 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.038651 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | -0.019992 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.011256 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.022264 |
| 2 1 3 1 | 21 5 1 2 | 84 61 | 23680 | -0.012773 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | -0.012607 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | -0.018647 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | 0.017740 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | 0.014038 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.024630 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | 0.015218 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.015018 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.031106 |
| 4 2 1 2 | 14 6 2 1 | 30 118 | 28984 | 0.014578 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.021703 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.037182 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.039778 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.043128 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.045110 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | -0.024288 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.014214 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.027712 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | -0.016108 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | -0.015591 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.012378 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | -0.018647 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | 0.017740 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.014038 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.025286 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | 0.025637 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.029703 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.029004 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | 0.017638 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | 0.018520 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | -0.028485 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.021844 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.015331 |
| 3 2 2 2 | 10 6 1 1 | 42 118 | 28996 | -0.013489 |
| 3 2 2 2 | 18 6 1 1 | 50 118 | 29004 | 0.011476 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.014933 |
| 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | -0.012262 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | 0.014141 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.020705 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.034277 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.035887 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.037984 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.038651 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | -0.019992 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.011256 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.022264 |
| 2 2 3 2 | 26 6 1 1 | 89 118 | 29043 | -0.012773 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | -0.012607 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.023873 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | 0.022993 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.026790 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.024630 |
| 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | 0.015218 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | 0.015018 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | 0.014964 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | -0.011932 |
| 2 2 3 2 | 6 12 1 1 | 69 124 | 29587 | -0.011142 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9442
Printed all single excitations greater than 0.192440
Printed all double excitations greater than 0.010894
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.1701 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7704 %
Double Excitation Contribution : 7.2296 %
||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 3 | 1 1 | 64 | | -0.537584 |
| 2 3 | 2 1 | 65 | | 0.360862 |
| 3 2 | 1 1 | 33 | | 0.537584 |
| 3 2 | 2 1 | 34 | | -0.360862 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 13 1 1 1 | 91 1 | 91 | 0.010882 |
| 1 2 3 1 | 49 1 1 1 | 127 1 | 127 | -0.010882 |
| 3 1 1 2 | 1 9 1 1 | 1 71 | 9381 | 0.010882 |
| 3 1 1 2 | 1 45 1 1 | 1 107 | 14205 | 0.010882 |
| 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | -0.012304 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.015413 |
| 4 1 1 1 | 6 5 1 2 | 6 61 | 23602 | -0.013557 |
| 4 1 1 1 | 14 5 1 2 | 14 61 | 23610 | 0.011530 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.012459 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.023438 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.024522 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.028783 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | -0.011289 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | 0.014203 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.020737 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.036569 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.039568 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.042963 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.045160 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | -0.024270 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.014285 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.027758 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | -0.016132 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.015612 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.012412 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.028396 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | 0.017291 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.018214 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.014655 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.023438 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.022722 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.026449 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | -0.010838 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.031288 |
| 2 1 3 1 | 25 4 1 2 | 88 60 | 23590 | 0.014660 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | -0.028644 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | -0.021956 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.020737 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.034373 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.036035 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.038161 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.038886 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | -0.020116 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.011359 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.022411 |
| 2 1 3 1 | 21 5 1 2 | 84 61 | 23680 | -0.012861 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | -0.012706 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | -0.018511 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | 0.017610 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | 0.013930 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.024498 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | 0.015126 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.014964 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | 0.010838 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.031288 |
| 4 2 1 2 | 14 6 2 1 | 30 118 | 28984 | -0.014660 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | 0.020737 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | -0.036569 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.039568 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | -0.042963 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | 0.045160 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | 0.024270 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | -0.014285 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.027758 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | 0.016132 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.015612 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | 0.012412 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | 0.018511 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | -0.017610 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | -0.013930 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | 0.023438 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.024522 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.028783 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.028396 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | -0.017291 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.018214 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | 0.028644 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | 0.021956 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | -0.015413 |
| 3 2 2 2 | 10 6 1 1 | 42 118 | 28996 | 0.013557 |
| 3 2 2 2 | 18 6 1 1 | 50 118 | 29004 | -0.011530 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.014655 |
| 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | 0.012304 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | -0.014203 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | 0.020737 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | -0.034373 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.036035 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | -0.038161 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | 0.038886 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | 0.020116 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | -0.011359 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.022411 |
| 2 2 3 2 | 26 6 1 1 | 89 118 | 29043 | 0.012861 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | 0.012706 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | 0.023438 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.022722 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.026449 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.024498 |
| 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | -0.015126 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.014964 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.012459 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | 0.011289 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9458
Printed all single excitations greater than 0.192635
Printed all double excitations greater than 0.010755
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.0994 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5611 %
Double Excitation Contribution : 7.4389 %
||T1||/||T2|| : 3.5274
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 | | 0.394648 |
| 2 3 | 2 1 | 65 | | 0.510622 |
| 2 3 | 4 1 | 67 | | 0.202035 |
| 3 2 | 1 1 | 33 | | 0.394650 |
| 3 2 | 2 1 | 34 | | 0.510625 |
| 3 2 | 4 1 | 36 | | 0.202036 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.012885 |
| 4 1 1 1 | 16 6 1 2 | 16 62 | 23706 | -0.011579 |
| 4 1 1 1 | 6 6 2 2 | 22 62 | 23712 | 0.013446 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | -0.018727 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | 0.035768 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.036455 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.041556 |
| 4 1 1 1 | 1 11 1 2 | 1 67 | 24161 | -0.012474 |
| 4 1 1 1 | 2 11 1 2 | 2 67 | 24162 | 0.017118 |
| 4 1 1 1 | 5 11 1 2 | 5 67 | 24165 | -0.014576 |
| 4 1 1 1 | 15 11 2 2 | 31 67 | 24191 | 0.015231 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.016472 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.026915 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.030618 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.031160 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.034650 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | -0.016896 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.011914 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.020731 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | -0.012005 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.011584 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.041923 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | -0.023994 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | 0.012659 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | -0.026369 |
| 3 1 2 1 | 7 7 1 2 | 39 63 | 23823 | -0.015364 |
| 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | -0.014871 |
| 3 1 2 1 | 11 7 1 2 | 43 63 | 23827 | -0.011572 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | -0.016316 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | 0.033639 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.032234 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.037099 |
| 3 1 2 1 | 1 11 1 2 | 33 67 | 24193 | 0.016120 |
| 3 1 2 1 | 4 11 1 2 | 36 67 | 24196 | -0.012008 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.025169 |
| 2 1 3 1 | 25 4 1 2 | 88 60 | 23590 | 0.012043 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | -0.022433 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | -0.016846 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.015771 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.023819 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.027821 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.026615 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.029792 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | -0.013243 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.016510 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | 0.027971 |
| 2 1 3 1 | 11 6 1 2 | 74 62 | 23764 | 0.013013 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | -0.026200 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.020505 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | 0.013639 |
| 2 1 3 1 | 23 6 1 2 | 86 62 | 23776 | -0.013229 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.035522 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | -0.020270 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | -0.021243 |
| 2 1 3 1 | 7 7 1 2 | 70 63 | 23854 | -0.012223 |
| 2 1 3 1 | 9 7 1 2 | 72 63 | 23856 | -0.012039 |
| 2 1 3 1 | 31 10 1 2 | 94 66 | 24160 | 0.015016 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.025169 |
| 4 2 1 2 | 14 6 2 1 | 30 118 | 28984 | 0.012043 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.016472 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.026915 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.030618 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.031160 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.034650 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | -0.016896 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.011914 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.020731 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | -0.012005 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | -0.011584 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | 0.027971 |
| 4 2 1 2 | 16 8 1 1 | 16 120 | 29158 | 0.013013 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | -0.026200 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | -0.020504 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | 0.013639 |
| 4 2 1 2 | 12 8 2 1 | 28 120 | 29170 | -0.013229 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | 0.035768 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.036455 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.041556 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.041922 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | -0.023993 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | 0.012659 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.026369 |
| 4 2 1 2 | 12 9 1 1 | 12 121 | 29248 | -0.015364 |
| 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | -0.014871 |
| 4 2 1 2 | 16 9 1 1 | 16 121 | 29252 | -0.011572 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | -0.022432 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.016846 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.012885 |
| 3 2 2 2 | 20 7 1 1 | 52 119 | 29100 | -0.011579 |
| 3 2 2 2 | 26 7 1 1 | 58 119 | 29106 | 0.013446 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.016316 |
| 3 2 2 2 | 4 12 1 1 | 36 124 | 29554 | 0.015231 |
| 3 2 2 2 | 6 12 1 1 | 38 124 | 29556 | 0.016120 |
| 3 2 2 2 | 9 12 1 1 | 41 124 | 29559 | -0.012008 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.015771 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.023819 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.027821 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.026615 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.029792 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | -0.013243 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.016510 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | 0.033639 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.032234 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.037099 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.035522 |
| 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | -0.020270 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.021243 |
| 2 2 3 2 | 12 8 1 1 | 75 120 | 29217 | -0.012223 |
| 2 2 3 2 | 14 8 1 1 | 77 120 | 29219 | -0.012039 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.018727 |
| 2 2 3 2 | 4 12 1 1 | 67 124 | 29585 | 0.015016 |
| 2 2 3 2 | 5 12 1 1 | 68 124 | 29586 | -0.012474 |
| 2 2 3 2 | 6 12 1 1 | 69 124 | 29587 | 0.017118 |
| 2 2 3 2 | 9 12 1 1 | 72 124 | 29590 | -0.014576 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.192417
Printed all double excitations greater than 0.010910
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= 0.373746
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.372302 10.130849
2 0.373727 10.169617
Converged root to diff. 0.000019 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -106.820069823719223
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1308 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7177 %
Double Excitation Contribution : 7.2823 %
||T1||/||T2|| : 3.5682
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 | | 0.535057 |
| 2 3 | 2 1 | 65 | | -0.363181 |
| 3 2 | 1 1 | 33 | | 0.535057 |
| 3 2 | 2 1 | 34 | | -0.363181 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 13 1 1 1 | 91 1 | 91 | 0.010798 |
| 3 1 1 2 | 1 45 1 1 | 1 107 | 14205 | -0.010798 |
| 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | -0.012207 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.015258 |
| 4 1 1 1 | 6 5 1 2 | 6 61 | 23602 | -0.013454 |
| 4 1 1 1 | 14 5 1 2 | 14 61 | 23610 | 0.011512 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.014785 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.024974 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.025332 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.029416 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | -0.011874 |
| 4 1 1 1 | 2 11 1 2 | 2 67 | 24162 | -0.011087 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | 0.014113 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.021327 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.036590 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.039224 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.042622 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.044786 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | -0.024127 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.014166 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.027646 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | -0.016094 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.015596 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.012412 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.028816 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | 0.017535 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.018475 |
| 3 1 2 1 | 7 7 1 2 | 39 63 | 23823 | 0.010811 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.014728 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.023526 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.022658 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.026479 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.030456 |
| 2 1 3 1 | 25 4 1 2 | 88 60 | 23590 | 0.014380 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | -0.028166 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | -0.021714 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.020276 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.033608 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.035269 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.037421 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.038293 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | -0.019816 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.011211 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.022192 |
| 2 1 3 1 | 21 5 1 2 | 84 61 | 23680 | -0.012758 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | -0.012611 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | -0.018285 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | 0.017559 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | 0.013960 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.024429 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | 0.015105 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.014970 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.030456 |
| 4 2 1 2 | 14 6 2 1 | 30 118 | 28984 | 0.014380 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.021327 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.036590 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.039224 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.042622 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.044786 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | -0.024127 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.014166 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.027646 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | -0.016094 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | -0.015596 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.012412 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | -0.018285 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | 0.017559 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.013960 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.024974 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | 0.025332 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.029416 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.028816 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | 0.017535 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | 0.018475 |
| 4 2 1 2 | 12 9 1 1 | 12 121 | 29248 | 0.010811 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | -0.028166 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.021714 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.015258 |
| 3 2 2 2 | 10 6 1 1 | 42 118 | 28996 | -0.013454 |
| 3 2 2 2 | 18 6 1 1 | 50 118 | 29004 | 0.011512 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.014728 |
| 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | -0.012207 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | 0.014113 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.020276 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.033608 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.035269 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.037421 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.038293 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | -0.019816 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.011211 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.022192 |
| 2 2 3 2 | 26 6 1 1 | 89 118 | 29043 | -0.012758 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | -0.012611 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.023526 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | 0.022658 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.026479 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.024429 |
| 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | 0.015105 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | 0.014970 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | 0.014785 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | -0.011874 |
| 2 2 3 2 | 6 12 1 1 | 69 124 | 29587 | -0.011087 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9445
Printed all single excitations greater than 0.192580
Printed all double excitations greater than 0.010794
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.1696 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9083 %
Double Excitation Contribution : 7.0917 %
||T1||/||T2|| : 3.6195
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 | | -0.538102 |
| 2 3 | 2 1 | 65 | | 0.361025 |
| 3 2 | 1 1 | 33 | | 0.538102 |
| 3 2 | 2 1 | 34 | | -0.361025 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 13 1 1 1 | 91 1 | 91 | 0.010876 |
| 1 2 3 1 | 49 1 1 1 | 127 1 | 127 | -0.010876 |
| 3 1 1 2 | 1 9 1 1 | 1 71 | 9381 | 0.010876 |
| 3 1 1 2 | 1 45 1 1 | 1 107 | 14205 | 0.010876 |
| 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | -0.012248 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.015341 |
| 4 1 1 1 | 6 5 1 2 | 6 61 | 23602 | -0.013522 |
| 4 1 1 1 | 14 5 1 2 | 14 61 | 23610 | 0.011568 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.012192 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.023076 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.024203 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.028484 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | -0.011239 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | 0.014176 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.020298 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.035938 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.039000 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.042448 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.044832 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | -0.024108 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.014236 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.027693 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | -0.016120 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.015620 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.012447 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.028207 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | 0.017184 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.018167 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.014441 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.023076 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.022380 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.026128 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.030634 |
| 2 1 3 1 | 25 4 1 2 | 88 60 | 23590 | 0.014463 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | -0.028323 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | -0.021828 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.020298 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.033689 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.035406 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.037588 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.038522 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | -0.019938 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.011314 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.022340 |
| 2 1 3 1 | 21 5 1 2 | 84 61 | 23680 | -0.012847 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | -0.012711 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | -0.018153 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | 0.017430 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | 0.013853 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.024294 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | 0.015010 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.014914 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.030634 |
| 4 2 1 2 | 14 6 2 1 | 30 118 | 28984 | -0.014463 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | 0.020298 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | -0.035938 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.039000 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | -0.042448 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | 0.044832 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | 0.024108 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | -0.014236 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.027693 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | 0.016120 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.015620 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | 0.012447 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | 0.018153 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | -0.017430 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | -0.013853 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | 0.023076 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.024203 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.028484 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.028207 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | -0.017184 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.018167 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | 0.028323 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | 0.021828 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | -0.015341 |
| 3 2 2 2 | 10 6 1 1 | 42 118 | 28996 | 0.013522 |
| 3 2 2 2 | 18 6 1 1 | 50 118 | 29004 | -0.011568 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.014441 |
| 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | 0.012248 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | -0.014176 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | 0.020298 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | -0.033689 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.035406 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | -0.037588 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | 0.038522 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | 0.019938 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | -0.011314 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.022340 |
| 2 2 3 2 | 26 6 1 1 | 89 118 | 29043 | 0.012847 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | 0.012711 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | 0.023076 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.022380 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.026128 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.024294 |
| 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | -0.015010 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.014914 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.012192 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | 0.011239 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9457
Printed all single excitations greater than 0.192778
Printed all double excitations greater than 0.010652
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.372302
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.372299 10.130782
Converged root to diff. 0.000002 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -106.821496970017890
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1308 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7177 %
Double Excitation Contribution : 7.2823 %
||T1||/||T2|| : 3.5682
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 | | 0.535057 |
| 2 3 | 2 1 | 65 | | -0.363181 |
| 3 2 | 1 1 | 33 | | 0.535057 |
| 3 2 | 2 1 | 34 | | -0.363181 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 13 1 1 1 | 91 1 | 91 | 0.010798 |
| 3 1 1 2 | 1 45 1 1 | 1 107 | 14205 | -0.010798 |
| 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | -0.012207 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.015258 |
| 4 1 1 1 | 6 5 1 2 | 6 61 | 23602 | -0.013454 |
| 4 1 1 1 | 14 5 1 2 | 14 61 | 23610 | 0.011512 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.014785 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.024974 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.025332 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.029416 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | -0.011874 |
| 4 1 1 1 | 2 11 1 2 | 2 67 | 24162 | -0.011087 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | 0.014113 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.021327 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.036590 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.039224 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.042622 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.044786 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | -0.024127 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.014166 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.027646 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | -0.016094 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.015596 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.012412 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.028816 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | 0.017535 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.018475 |
| 3 1 2 1 | 7 7 1 2 | 39 63 | 23823 | 0.010811 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.014728 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.023526 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.022658 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.026479 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.030456 |
| 2 1 3 1 | 25 4 1 2 | 88 60 | 23590 | 0.014380 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | -0.028166 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | -0.021714 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.020276 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.033608 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.035269 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.037421 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.038293 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | -0.019816 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.011211 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.022192 |
| 2 1 3 1 | 21 5 1 2 | 84 61 | 23680 | -0.012758 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | -0.012611 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | -0.018285 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | 0.017559 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | 0.013960 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.024429 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | 0.015105 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.014970 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.030456 |
| 4 2 1 2 | 14 6 2 1 | 30 118 | 28984 | 0.014380 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.021327 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.036590 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.039224 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.042622 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.044786 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | -0.024127 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.014166 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.027646 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | -0.016094 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | -0.015596 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.012412 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | -0.018285 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | 0.017559 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.013960 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.024974 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | 0.025332 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.029416 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.028816 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | 0.017535 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | 0.018475 |
| 4 2 1 2 | 12 9 1 1 | 12 121 | 29248 | 0.010811 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | -0.028166 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.021714 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.015258 |
| 3 2 2 2 | 10 6 1 1 | 42 118 | 28996 | -0.013454 |
| 3 2 2 2 | 18 6 1 1 | 50 118 | 29004 | 0.011512 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.014728 |
| 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | -0.012207 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | 0.014113 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.020276 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.033608 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.035269 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.037421 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.038293 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | -0.019816 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.011211 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.022192 |
| 2 2 3 2 | 26 6 1 1 | 89 118 | 29043 | -0.012758 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | -0.012611 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.023526 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | 0.022658 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.026479 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.024429 |
| 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | 0.015105 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | 0.014970 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | 0.014785 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | -0.011874 |
| 2 2 3 2 | 6 12 1 1 | 69 124 | 29587 | -0.011087 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9445
Printed all single excitations greater than 0.192580
Printed all double excitations greater than 0.010794
*******************************************************************************
--------------------------
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= 0.443513
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3692638276 10.0481798871
2 0.3733986554 10.1606942763
3 0.4432177290 12.0605679126
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.824532545858233
@@ 4 2 -106.820397718007271
@@ 4 3 -106.750578644431812
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0482 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5992 %
Double Excitation Contribution (+/-): 0.5961 % / 1.8047 %
||T1||/||T2|| : 6.3760
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 | | 0.533131 |
| 2 3 | 2 1 | 65 | | -0.380773 |
| 3 2 | 1 1 | 33 | | 0.533131 |
| 3 2 | 2 1 | 34 | | -0.380770 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.006473 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.007624 |
| 4 1 1 1 | 6 5 1 2 | 6 61 | (-) 23602 | 0.006729 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | -0.006495 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.012184 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.012871 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.015038 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | 0.006403 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | -0.007036 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.010210 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.018028 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.019533 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.021247 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.022373 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | 0.012054 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.007084 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.013796 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | 0.008030 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | 0.007783 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.015019 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | -0.009106 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.009669 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.010681 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.006770 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.011059 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | -0.008560 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.013203 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | 0.014144 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | -0.015445 |
| 2 1 3 1 | 25 4 1 2 | 88 60 | (+) 23590 | 0.006515 |
| 2 1 3 1 | 25 4 1 2 | 88 60 | (-) 23590 | -0.007242 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | -0.012697 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.014168 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | -0.009581 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | 0.010875 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.009140 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.009335 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.016168 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.013929 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.017378 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.014920 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.018499 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.016595 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.019057 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | (+) 23675 | -0.008206 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | (-) 23675 | 0.009850 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.009294 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.011034 |
| 2 1 3 1 | 21 5 1 2 | 84 61 | (-) 23680 | 0.006341 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | (-) 23682 | 0.006270 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | -0.008825 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | 0.009709 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | 0.008236 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | -0.009274 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | 0.006413 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | -0.007353 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.010600 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.012543 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | (+) 23849 | 0.006199 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | (-) 23849 | -0.007734 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | 0.006524 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.007748 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | 0.014144 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.015445 |
| 4 2 1 2 | 14 6 2 1 | 30 118 | (+) 28984 | 0.006515 |
| 4 2 1 2 | 14 6 2 1 | 30 118 | (-) 28984 | -0.007242 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.010210 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.018028 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.019533 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.021247 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.022373 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | 0.012054 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.007084 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.013796 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | 0.008030 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | 0.007783 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | -0.008825 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | 0.009709 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | 0.008236 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | -0.009274 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | 0.006413 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.007353 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.012184 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | -0.012871 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.015039 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.015019 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | -0.009106 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | -0.009669 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | -0.012697 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | 0.014168 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.009581 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.010875 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.006473 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.007624 |
| 3 2 2 2 | 10 6 1 1 | 42 118 | (-) 28996 | 0.006729 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.009335 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.013929 |
| 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | -0.006770 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.014920 |
| 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | 0.008561 |
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | 0.009294 |
| 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | -0.006524 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | -0.007036 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.009140 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.016168 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.017378 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.018499 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.019057 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | (-) 29038 | 0.009850 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.011034 |
| 2 2 3 2 | 26 6 1 1 | 89 118 | (-) 29043 | 0.006341 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | (-) 29045 | 0.006270 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.010681 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | -0.011059 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.013203 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.012543 |
| 2 2 3 2 | 7 8 1 1 | 70 120 | (-) 29212 | -0.007734 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | -0.007748 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | -0.006496 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | 0.006403 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.016595 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.010601 |
| 2 2 3 2 | 10 19 1 1 | 73 131 | (+) 30249 | 0.008206 |
| 2 2 3 2 | 11 19 1 1 | 74 131 | (+) 30250 | -0.006199 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9358
Printed all single excitations greater than 0.197585
Printed all double excitations greater than 0.006198
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.1607 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4801 %
Double Excitation Contribution (+/-): 0.6310 % / 1.8888 %
||T1||/||T2|| : 6.2197
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 | | -0.549568 |
| 2 3 | 2 1 | 65 | | 0.370818 |
| 3 2 | 1 1 | 33 | | 0.549555 |
| 3 2 | 2 1 | 34 | | -0.370808 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.006696 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.007877 |
| 4 1 1 1 | 6 5 1 2 | 6 61 | (-) 23602 | 0.006932 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | -0.007566 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.012800 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.013070 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.015105 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | -0.007262 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.011123 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.019075 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.020433 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.022161 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.023215 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | 0.012502 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.007329 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.014274 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | 0.008300 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | 0.008040 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | 0.006380 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.014866 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | -0.009026 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.009512 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.010614 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.006929 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.010880 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | -0.008796 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.013039 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | 0.014638 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | -0.015985 |
| 2 1 3 1 | 25 4 1 2 | 88 60 | (+) 23590 | 0.006745 |
| 2 1 3 1 | 25 4 1 2 | 88 60 | (-) 23590 | -0.007489 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | -0.013118 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.014639 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | -0.009891 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | 0.011223 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.009509 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.010041 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.016795 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.014781 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.018032 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.015794 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.019141 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.017508 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.019688 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | (+) 23675 | -0.008635 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | (-) 23675 | 0.010138 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.009765 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.011354 |
| 2 1 3 1 | 21 5 1 2 | 84 61 | (-) 23680 | 0.006515 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | (-) 23682 | 0.006430 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | -0.008610 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | 0.009491 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | 0.008022 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | -0.009052 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | -0.007167 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.010790 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.012226 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | (+) 23849 | 0.006373 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | (-) 23849 | -0.007569 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | 0.006632 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.007520 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | -0.014638 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | 0.015985 |
| 4 2 1 2 | 14 6 2 1 | 30 118 | (+) 28984 | -0.006745 |
| 4 2 1 2 | 14 6 2 1 | 30 118 | (-) 28984 | 0.007489 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | -0.011124 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | 0.019075 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.020434 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | 0.022161 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.023216 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | -0.012502 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | 0.007330 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.014274 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | -0.008301 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | -0.008040 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | -0.006380 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | 0.008611 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | -0.009492 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | -0.008022 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | 0.009052 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.007167 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | -0.012801 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.013070 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.015106 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.014866 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | 0.009026 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.009512 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | 0.013118 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | -0.014639 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | 0.009891 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | -0.011223 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.006697 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.007877 |
| 3 2 2 2 | 10 6 1 1 | 42 118 | (-) 28996 | -0.006932 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | 0.010041 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.014781 |
| 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.006929 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | 0.015794 |
| 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | -0.008796 |
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.009765 |
| 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | 0.006632 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | 0.007262 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | -0.009509 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | 0.016795 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.018032 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | 0.019141 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.019689 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | (-) 29038 | -0.010139 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.011354 |
| 2 2 3 2 | 26 6 1 1 | 89 118 | (-) 29043 | -0.006515 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | (-) 29045 | -0.006430 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | -0.010614 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.010881 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.013039 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.012227 |
| 2 2 3 2 | 7 8 1 1 | 70 120 | (-) 29212 | 0.007569 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.007520 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.007566 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.017508 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.010790 |
| 2 2 3 2 | 10 19 1 1 | 73 131 | (+) 30249 | -0.008635 |
| 2 2 3 2 | 11 19 1 1 | 74 131 | (+) 30250 | 0.006373 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9472
Printed all single excitations greater than 0.197464
Printed all double excitations greater than 0.006350
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.0606 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3518 %
Double Excitation Contribution (+/-): 0.7455 % / 1.9027 %
||T1||/||T2|| : 6.0631
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 | | 0.424679 |
| 2 3 | 2 1 | 65 | | 0.504357 |
| 2 3 | 4 1 | 67 | | 0.211945 |
| 3 2 | 1 1 | 33 | | 0.424993 |
| 3 2 | 2 1 | 34 | | 0.504745 |
| 3 2 | 4 1 | 36 | | 0.212103 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.006894 |
| 4 1 1 1 | 6 6 2 2 | 22 62 | (-) 23712 | -0.006623 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | 0.010112 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | -0.016322 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.017980 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.019817 |
| 4 1 1 1 | 1 11 1 2 | 1 67 | (-) 24161 | 0.006564 |
| 4 1 1 1 | 2 11 1 2 | 2 67 | (-) 24162 | -0.007865 |
| 4 1 1 1 | 5 11 1 2 | 5 67 | (-) 24165 | 0.007517 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.008471 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.015138 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.016463 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.017147 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.018677 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | 0.009231 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.011184 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.020598 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | 0.011645 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | 0.012964 |
| 3 1 2 1 | 7 7 1 2 | 39 63 | (-) 23823 | 0.007577 |
| 3 1 2 1 | 9 7 1 2 | 41 63 | (-) 23825 | 0.007362 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | 0.009759 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | -0.014251 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | -0.014853 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.015890 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | 0.010460 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.017207 |
| 3 1 2 1 | 1 11 1 2 | 33 67 | (-) 24193 | -0.006828 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | 0.012494 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | -0.013506 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | -0.010862 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.012052 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | -0.008036 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | 0.009063 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.007668 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.020844 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.014046 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.013644 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.014959 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.016236 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.014968 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.014534 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.016111 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | (+) 23675 | -0.006570 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | (-) 23675 | 0.007352 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.007575 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.008950 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | 0.012575 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | -0.013774 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | -0.011514 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | 0.012917 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | -0.008830 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.010113 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | -0.006738 |
| 2 1 3 1 | 23 6 1 2 | 86 62 | (-) 23776 | 0.006529 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.015074 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.017337 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | (+) 23849 | -0.007537 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | (-) 23849 | 0.009697 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | -0.008667 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | 0.010377 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | 0.012485 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.013496 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.008465 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.015127 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.016451 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.017135 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.018662 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | 0.009224 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.011175 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | 0.012565 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | -0.013763 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | -0.011505 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | 0.012906 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | -0.008824 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.010105 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | -0.006733 |
| 4 2 1 2 | 12 8 2 1 | 28 120 | (-) 29170 | 0.006523 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | -0.016308 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.017966 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.019801 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.020582 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | 0.011636 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.012954 |
| 4 2 1 2 | 12 9 1 1 | 12 121 | (-) 29248 | 0.007571 |
| 4 2 1 2 | 14 9 1 1 | 14 121 | (-) 29250 | 0.007356 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | -0.010854 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | 0.012043 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.008030 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.009056 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.006889 |
| 3 2 2 2 | 26 7 1 1 | 58 119 | (-) 29106 | -0.006618 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.020828 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | 0.009751 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.013633 |
| 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.014841 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.016223 |
| 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | -0.010452 |
| 3 2 2 2 | 6 12 1 1 | 38 124 | (-) 29556 | -0.006822 |
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | 0.007569 |
| 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | 0.008660 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.007663 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.014036 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.014947 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.014957 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.016099 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | (-) 29038 | 0.007346 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.008943 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | -0.014239 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.015877 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.017192 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.017323 |
| 2 2 3 2 | 7 8 1 1 | 70 120 | (-) 29212 | 0.009689 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.010369 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.010104 |
| 2 2 3 2 | 5 12 1 1 | 68 124 | (-) 29586 | 0.006560 |
| 2 2 3 2 | 6 12 1 1 | 69 124 | (-) 29587 | -0.007859 |
| 2 2 3 2 | 9 12 1 1 | 72 124 | (-) 29590 | 0.007511 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.014523 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.015061 |
| 2 2 3 2 | 10 19 1 1 | 73 131 | (+) 30249 | 0.006565 |
| 2 2 3 2 | 11 19 1 1 | 74 131 | (+) 30250 | 0.007530 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.197334
Printed all double excitations greater than 0.006509
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= 0.443218
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.369261 10.048113
2 0.373396 10.160626
3 0.443215 12.060495
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 -106.750581341554351
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0481 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5992 %
Double Excitation Contribution (+/-): 0.5961 % / 1.8047 %
||T1||/||T2|| : 6.3760
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 | | 0.533133 |
| 2 3 | 2 1 | 65 | | -0.380771 |
| 3 2 | 1 1 | 33 | | 0.533133 |
| 3 2 | 2 1 | 34 | | -0.380768 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.006473 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.007624 |
| 4 1 1 1 | 6 5 1 2 | 6 61 | (-) 23602 | 0.006729 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | -0.006495 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.012184 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.012871 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.015038 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | 0.006403 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | -0.007036 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.010210 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.018028 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.019533 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.021247 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.022373 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | 0.012054 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.007084 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.013796 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | 0.008030 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | 0.007784 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.015019 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | -0.009106 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.009669 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.010681 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.006770 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.011059 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | -0.008560 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.013203 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | 0.014144 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | -0.015445 |
| 2 1 3 1 | 25 4 1 2 | 88 60 | (+) 23590 | 0.006515 |
| 2 1 3 1 | 25 4 1 2 | 88 60 | (-) 23590 | -0.007242 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | -0.012697 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.014168 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | -0.009581 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | 0.010875 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.009140 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.009335 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.016168 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.013929 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.017378 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.014920 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.018499 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.016595 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.019057 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | (+) 23675 | -0.008206 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | (-) 23675 | 0.009851 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.009294 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.011034 |
| 2 1 3 1 | 21 5 1 2 | 84 61 | (-) 23680 | 0.006341 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | (-) 23682 | 0.006270 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | -0.008825 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | 0.009709 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | 0.008236 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | -0.009274 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | 0.006413 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | -0.007353 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.010600 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.012543 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | (+) 23849 | 0.006198 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | (-) 23849 | -0.007734 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | 0.006523 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.007748 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | 0.014144 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.015445 |
| 4 2 1 2 | 14 6 2 1 | 30 118 | (+) 28984 | 0.006515 |
| 4 2 1 2 | 14 6 2 1 | 30 118 | (-) 28984 | -0.007242 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.010210 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.018029 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.019533 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.021247 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.022373 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | 0.012054 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.007084 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.013796 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | 0.008030 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | 0.007784 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | -0.008825 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | 0.009709 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | 0.008236 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | -0.009274 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | 0.006413 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.007353 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.012184 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | -0.012871 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.015038 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.015019 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | -0.009106 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | -0.009669 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | -0.012697 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | 0.014168 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.009581 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.010875 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.006473 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.007624 |
| 3 2 2 2 | 10 6 1 1 | 42 118 | (-) 28996 | 0.006729 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.009335 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.013929 |
| 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | -0.006770 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.014920 |
| 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | 0.008560 |
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | 0.009294 |
| 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | -0.006524 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | -0.007036 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.009140 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.016168 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.017378 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.018499 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.019057 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | (-) 29038 | 0.009851 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.011034 |
| 2 2 3 2 | 26 6 1 1 | 89 118 | (-) 29043 | 0.006341 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | (-) 29045 | 0.006270 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.010681 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | -0.011059 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.013203 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.012543 |
| 2 2 3 2 | 7 8 1 1 | 70 120 | (-) 29212 | -0.007734 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | -0.007748 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | -0.006496 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | 0.006403 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.016595 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.010600 |
| 2 2 3 2 | 10 19 1 1 | 73 131 | (+) 30249 | 0.008206 |
| 2 2 3 2 | 11 19 1 1 | 74 131 | (+) 30250 | -0.006199 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9358
Printed all single excitations greater than 0.197585
Printed all double excitations greater than 0.006198
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.1606 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4801 %
Double Excitation Contribution (+/-): 0.6310 % / 1.8888 %
||T1||/||T2|| : 6.2197
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 | | -0.549568 |
| 2 3 | 2 1 | 65 | | 0.370818 |
| 3 2 | 1 1 | 33 | | 0.549555 |
| 3 2 | 2 1 | 34 | | -0.370808 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.006696 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.007877 |
| 4 1 1 1 | 6 5 1 2 | 6 61 | (-) 23602 | 0.006932 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | -0.007566 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.012800 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.013070 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.015105 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | -0.007262 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.011123 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.019075 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.020433 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.022161 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.023215 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | 0.012502 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.007329 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.014274 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | 0.008300 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | 0.008040 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | 0.006380 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.014866 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | -0.009026 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.009512 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.010614 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.006929 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.010880 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | -0.008796 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.013039 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | 0.014638 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | -0.015985 |
| 2 1 3 1 | 25 4 1 2 | 88 60 | (+) 23590 | 0.006745 |
| 2 1 3 1 | 25 4 1 2 | 88 60 | (-) 23590 | -0.007489 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | -0.013118 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.014639 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | -0.009891 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | 0.011223 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.009509 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.010041 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.016795 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.014781 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.018032 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.015794 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.019141 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.017508 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.019688 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | (+) 23675 | -0.008635 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | (-) 23675 | 0.010138 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.009765 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.011354 |
| 2 1 3 1 | 21 5 1 2 | 84 61 | (-) 23680 | 0.006515 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | (-) 23682 | 0.006430 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | -0.008610 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | 0.009491 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | 0.008022 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | -0.009052 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | -0.007167 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.010790 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.012226 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | (+) 23849 | 0.006373 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | (-) 23849 | -0.007569 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | 0.006632 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.007520 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | -0.014638 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | 0.015985 |
| 4 2 1 2 | 14 6 2 1 | 30 118 | (+) 28984 | -0.006745 |
| 4 2 1 2 | 14 6 2 1 | 30 118 | (-) 28984 | 0.007489 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | -0.011124 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | 0.019075 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.020434 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | 0.022161 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.023216 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | -0.012502 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | 0.007330 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.014274 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | -0.008301 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | -0.008040 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | -0.006380 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | 0.008611 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | -0.009492 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | -0.008022 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | 0.009052 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.007167 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | -0.012801 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.013070 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.015106 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.014866 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | 0.009026 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.009512 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | 0.013118 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | -0.014639 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | 0.009891 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | -0.011223 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.006697 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.007877 |
| 3 2 2 2 | 10 6 1 1 | 42 118 | (-) 28996 | -0.006932 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | 0.010041 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.014781 |
| 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.006929 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | 0.015794 |
| 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | -0.008796 |
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.009765 |
| 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | 0.006632 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | 0.007262 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | -0.009509 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | 0.016795 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.018032 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | 0.019141 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.019689 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | (-) 29038 | -0.010139 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.011354 |
| 2 2 3 2 | 26 6 1 1 | 89 118 | (-) 29043 | -0.006515 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | (-) 29045 | -0.006430 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | -0.010614 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.010881 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.013039 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.012227 |
| 2 2 3 2 | 7 8 1 1 | 70 120 | (-) 29212 | 0.007569 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.007520 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.007566 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.017508 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.010790 |
| 2 2 3 2 | 10 19 1 1 | 73 131 | (+) 30249 | -0.008635 |
| 2 2 3 2 | 11 19 1 1 | 74 131 | (+) 30250 | 0.006373 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9472
Printed all single excitations greater than 0.197464
Printed all double excitations greater than 0.006350
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.0605 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3518 %
Double Excitation Contribution (+/-): 0.7455 % / 1.9027 %
||T1||/||T2|| : 6.0631
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 | | 0.424676 |
| 2 3 | 2 1 | 65 | | 0.504359 |
| 2 3 | 4 1 | 67 | | 0.211946 |
| 3 2 | 1 1 | 33 | | 0.424990 |
| 3 2 | 2 1 | 34 | | 0.504748 |
| 3 2 | 4 1 | 36 | | 0.212103 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.006894 |
| 4 1 1 1 | 6 6 2 2 | 22 62 | (-) 23712 | -0.006623 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | 0.010112 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | -0.016322 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.017980 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.019817 |
| 4 1 1 1 | 1 11 1 2 | 1 67 | (-) 24161 | 0.006564 |
| 4 1 1 1 | 2 11 1 2 | 2 67 | (-) 24162 | -0.007865 |
| 4 1 1 1 | 5 11 1 2 | 5 67 | (-) 24165 | 0.007517 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.008471 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.015138 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.016463 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.017147 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.018677 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | 0.009231 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.011184 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.020598 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | 0.011645 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | 0.012964 |
| 3 1 2 1 | 7 7 1 2 | 39 63 | (-) 23823 | 0.007577 |
| 3 1 2 1 | 9 7 1 2 | 41 63 | (-) 23825 | 0.007362 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | 0.009759 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | -0.014251 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | -0.014853 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.015890 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | 0.010460 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.017207 |
| 3 1 2 1 | 1 11 1 2 | 33 67 | (-) 24193 | -0.006828 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | 0.012494 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | -0.013506 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | -0.010862 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.012052 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | -0.008036 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | 0.009062 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.007668 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.020844 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.014046 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.013644 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.014958 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.016236 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.014968 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.014534 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.016111 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | (+) 23675 | -0.006570 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | (-) 23675 | 0.007352 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.007575 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.008950 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | 0.012575 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | -0.013774 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | -0.011514 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | 0.012917 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | -0.008830 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.010113 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | -0.006738 |
| 2 1 3 1 | 23 6 1 2 | 86 62 | (-) 23776 | 0.006529 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.015074 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.017337 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | (+) 23849 | -0.007537 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | (-) 23849 | 0.009697 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | -0.008667 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | 0.010377 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | 0.012484 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.013496 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.008464 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.015127 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.016451 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.017135 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.018662 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | 0.009224 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.011175 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | 0.012565 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | -0.013763 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | -0.011505 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | 0.012906 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | -0.008824 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.010105 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | -0.006733 |
| 4 2 1 2 | 12 8 2 1 | 28 120 | (-) 29170 | 0.006524 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | -0.016308 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.017966 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.019801 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.020582 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | 0.011636 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.012954 |
| 4 2 1 2 | 12 9 1 1 | 12 121 | (-) 29248 | 0.007571 |
| 4 2 1 2 | 14 9 1 1 | 14 121 | (-) 29250 | 0.007356 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | -0.010854 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | 0.012043 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.008029 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.009056 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.006889 |
| 3 2 2 2 | 26 7 1 1 | 58 119 | (-) 29106 | -0.006618 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.020828 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | 0.009751 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.013633 |
| 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.014841 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.016223 |
| 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | -0.010452 |
| 3 2 2 2 | 6 12 1 1 | 38 124 | (-) 29556 | -0.006822 |
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | 0.007569 |
| 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | 0.008660 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.007663 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.014036 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.014947 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.014957 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.016099 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | (-) 29038 | 0.007346 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.008943 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | -0.014239 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.015877 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.017193 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.017323 |
| 2 2 3 2 | 7 8 1 1 | 70 120 | (-) 29212 | 0.009689 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.010369 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.010104 |
| 2 2 3 2 | 5 12 1 1 | 68 124 | (-) 29586 | 0.006560 |
| 2 2 3 2 | 6 12 1 1 | 69 124 | (-) 29587 | -0.007859 |
| 2 2 3 2 | 9 12 1 1 | 72 124 | (-) 29590 | 0.007511 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.014523 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.015061 |
| 2 2 3 2 | 10 19 1 1 | 73 131 | (+) 30249 | 0.006565 |
| 2 2 3 2 | 11 19 1 1 | 74 131 | (+) 30250 | 0.007530 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.197334
Printed all double excitations greater than 0.006509
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= 0.373396
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.369216 10.046866
2 0.373373 10.159988
Converged root to diff. 0.000023 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -106.820423674137388
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0469 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6487 %
Double Excitation Contribution (+/-): 0.5821 % / 1.7692 %
||T1||/||T2|| : 6.4444
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 | | 0.533333 |
| 2 3 | 2 1 | 65 | | -0.380819 |
| 3 2 | 1 1 | 33 | | 0.533340 |
| 3 2 | 2 1 | 34 | | -0.380822 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.006433 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.007585 |
| 4 1 1 1 | 6 5 1 2 | 6 61 | (-) 23602 | 0.006710 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | -0.006355 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.011991 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.012701 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.014879 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | 0.006370 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | -0.007020 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.009992 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.017712 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.019249 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.020984 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.022203 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | 0.011968 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.007058 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.013756 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | 0.008019 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | 0.007782 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | 0.006192 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.014917 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | -0.009049 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.009643 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.010474 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.006641 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.010880 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | -0.008431 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.013034 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | 0.013810 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | -0.015126 |
| 2 1 3 1 | 25 4 1 2 | 88 60 | (+) 23590 | 0.006412 |
| 2 1 3 1 | 25 4 1 2 | 88 60 | (-) 23590 | -0.007144 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | -0.012532 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.014008 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | -0.009512 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | 0.010808 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.008893 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.009109 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.015816 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.013641 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.017066 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.014651 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.018211 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.016403 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.018875 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | (+) 23675 | -0.008116 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | (-) 23675 | 0.009758 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.009253 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.010993 |
| 2 1 3 1 | 21 5 1 2 | 84 61 | (-) 23680 | 0.006330 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | (-) 23682 | 0.006268 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | -0.008633 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | 0.009527 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | 0.008140 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | -0.009182 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | 0.006372 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | -0.007313 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.010487 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.012439 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | (+) 23849 | 0.006141 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | (-) 23849 | -0.007674 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | 0.006496 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.007722 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | 0.013810 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.015126 |
| 4 2 1 2 | 14 6 2 1 | 30 118 | (+) 28984 | 0.006412 |
| 4 2 1 2 | 14 6 2 1 | 30 118 | (-) 28984 | -0.007144 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.009992 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.017712 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.019248 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.020984 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.022203 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | 0.011968 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.007058 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.013756 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | 0.008019 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | 0.007782 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | 0.006192 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | -0.008633 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | 0.009527 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | 0.008140 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | -0.009182 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | 0.006372 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.007313 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.011991 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | -0.012701 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.014879 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.014917 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | -0.009049 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | -0.009643 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | -0.012532 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | 0.014008 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.009512 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.010808 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.006433 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.007585 |
| 3 2 2 2 | 10 6 1 1 | 42 118 | (-) 28996 | 0.006710 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.009109 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.013640 |
| 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | -0.006641 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.014650 |
| 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | 0.008430 |
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | 0.009253 |
| 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | -0.006495 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | -0.007020 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.008893 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.015815 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.017066 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.018211 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.018875 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | (-) 29038 | 0.009758 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.010992 |
| 2 2 3 2 | 26 6 1 1 | 89 118 | (-) 29043 | 0.006330 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | (-) 29045 | 0.006268 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.010474 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | -0.010880 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.013034 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.012439 |
| 2 2 3 2 | 7 8 1 1 | 70 120 | (-) 29212 | -0.007673 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | -0.007722 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | -0.006355 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | 0.006370 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.016403 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.010487 |
| 2 2 3 2 | 10 19 1 1 | 73 131 | (+) 30249 | 0.008115 |
| 2 2 3 2 | 11 19 1 1 | 74 131 | (+) 30250 | -0.006141 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9358
Printed all single excitations greater than 0.197635
Printed all double excitations greater than 0.006134
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.1600 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5318 %
Double Excitation Contribution (+/-): 0.6160 % / 1.8522 %
||T1||/||T2|| : 6.2861
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 | | -0.549816 |
| 2 3 | 2 1 | 65 | | 0.370825 |
| 3 2 | 1 1 | 33 | | 0.549806 |
| 3 2 | 2 1 | 34 | | -0.370819 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.006657 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.007838 |
| 4 1 1 1 | 6 5 1 2 | 6 61 | (-) 23602 | 0.006912 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | -0.007468 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.012630 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.012907 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.014951 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | -0.007245 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.010924 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.018764 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.020143 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.021894 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.023039 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | 0.012415 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.007302 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.014235 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | 0.008291 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | 0.008041 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | 0.006395 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.014763 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | -0.008969 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.009484 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.010416 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.006797 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.010706 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | -0.008665 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.012875 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | 0.014289 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | -0.015650 |
| 2 1 3 1 | 25 4 1 2 | 88 60 | (+) 23590 | 0.006638 |
| 2 1 3 1 | 25 4 1 2 | 88 60 | (-) 23590 | -0.007388 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | -0.012945 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.014471 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | -0.009820 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | 0.011154 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.009257 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.009802 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.016435 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.014477 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.017710 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.015514 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.018846 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.017308 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.019498 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | (+) 23675 | -0.008541 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | (-) 23675 | 0.010044 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.009722 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.011312 |
| 2 1 3 1 | 21 5 1 2 | 84 61 | (-) 23680 | 0.006505 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | (-) 23682 | 0.006429 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | -0.008418 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | 0.009308 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | 0.007924 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | -0.008957 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | -0.007125 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.010676 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.012122 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | (+) 23849 | 0.006313 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | (-) 23849 | -0.007508 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | 0.006602 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.007492 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | -0.014290 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | 0.015650 |
| 4 2 1 2 | 14 6 2 1 | 30 118 | (+) 28984 | -0.006638 |
| 4 2 1 2 | 14 6 2 1 | 30 118 | (-) 28984 | 0.007388 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | -0.010924 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | 0.018764 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.020143 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | 0.021895 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.023040 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | -0.012415 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | 0.007302 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.014235 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | -0.008291 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | -0.008041 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | -0.006395 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | 0.008418 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | -0.009308 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | -0.007924 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | 0.008957 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.007125 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | -0.012630 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.012907 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.014951 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.014763 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | 0.008969 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.009484 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | 0.012945 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | -0.014472 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | 0.009820 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | -0.011154 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.006657 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.007838 |
| 3 2 2 2 | 10 6 1 1 | 42 118 | (-) 28996 | -0.006912 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | 0.009802 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.014477 |
| 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.006797 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | 0.015514 |
| 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | -0.008665 |
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.009722 |
| 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | 0.006603 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | 0.007245 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | -0.009257 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | 0.016436 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.017710 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | 0.018846 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.019499 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | (-) 29038 | -0.010045 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.011313 |
| 2 2 3 2 | 26 6 1 1 | 89 118 | (-) 29043 | -0.006505 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | (-) 29045 | -0.006429 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | -0.010416 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.010706 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.012875 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.012122 |
| 2 2 3 2 | 7 8 1 1 | 70 120 | (-) 29212 | 0.007508 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.007493 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.007468 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.017308 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.010676 |
| 2 2 3 2 | 10 19 1 1 | 73 131 | (+) 30249 | -0.008541 |
| 2 2 3 2 | 11 19 1 1 | 74 131 | (+) 30250 | 0.006313 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9473
Printed all single excitations greater than 0.197516
Printed all double excitations greater than 0.006284
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.369216
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.369226 10.047144
Converged root to diff. -0.000010 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -106.824570609184306
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0471 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6517 %
Double Excitation Contribution (+/-): 0.5813 % / 1.7670 %
||T1||/||T2|| : 6.4486
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 | | 0.533326 |
| 2 3 | 2 1 | 65 | | -0.380836 |
| 3 2 | 1 1 | 33 | | 0.533334 |
| 3 2 | 2 1 | 34 | | -0.380839 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.006431 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.007583 |
| 4 1 1 1 | 6 5 1 2 | 6 61 | (-) 23602 | 0.006706 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | -0.006347 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.011981 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.012693 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.014871 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | 0.006369 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | -0.007016 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.009978 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.017694 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.019231 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.020969 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.022191 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | 0.011963 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.007055 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.013752 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | 0.008018 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | 0.007781 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | 0.006192 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.014911 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | -0.009046 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.009641 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.010465 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.006635 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.010872 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | -0.008422 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.013025 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | 0.013794 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | -0.015108 |
| 2 1 3 1 | 25 4 1 2 | 88 60 | (+) 23590 | 0.006407 |
| 2 1 3 1 | 25 4 1 2 | 88 60 | (-) 23590 | -0.007138 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | -0.012522 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.013997 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | -0.009506 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | 0.010801 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.008881 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.009097 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.015797 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.013624 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.017047 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.014637 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.018196 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.016392 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.018863 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | (+) 23675 | -0.008112 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | (-) 23675 | 0.009754 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.009250 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.010990 |
| 2 1 3 1 | 21 5 1 2 | 84 61 | (-) 23680 | 0.006329 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | (-) 23682 | 0.006268 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | -0.008626 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | 0.009519 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | 0.008134 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | -0.009176 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | 0.006368 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | -0.007309 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.010480 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.012432 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | (+) 23849 | 0.006138 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | (-) 23849 | -0.007670 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | 0.006493 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.007720 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | 0.013794 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.015107 |
| 4 2 1 2 | 14 6 2 1 | 30 118 | (+) 28984 | 0.006407 |
| 4 2 1 2 | 14 6 2 1 | 30 118 | (-) 28984 | -0.007138 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.009977 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.017694 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.019231 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.020969 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.022191 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | 0.011963 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.007055 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.013752 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | 0.008017 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | 0.007781 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | 0.006192 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | -0.008626 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | 0.009519 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | 0.008134 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | -0.009176 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | 0.006368 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.007309 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.011981 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | -0.012693 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.014870 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.014911 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | -0.009046 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | -0.009640 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | -0.012522 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | 0.013997 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.009505 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.010801 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.006430 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.007582 |
| 3 2 2 2 | 10 6 1 1 | 42 118 | (-) 28996 | 0.006706 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.009097 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.013624 |
| 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | -0.006635 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.014637 |
| 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | 0.008422 |
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | 0.009250 |
| 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | -0.006493 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | -0.007016 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.008881 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.015797 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.017046 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.018196 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.018863 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | (-) 29038 | 0.009754 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.010990 |
| 2 2 3 2 | 26 6 1 1 | 89 118 | (-) 29043 | 0.006329 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | (-) 29045 | 0.006268 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.010464 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | -0.010872 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.013024 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.012432 |
| 2 2 3 2 | 7 8 1 1 | 70 120 | (-) 29212 | -0.007670 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | -0.007719 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | -0.006347 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | 0.006369 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.016392 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.010480 |
| 2 2 3 2 | 10 19 1 1 | 73 131 | (+) 30249 | 0.008112 |
| 2 2 3 2 | 11 19 1 1 | 74 131 | (+) 30250 | -0.006138 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9358
Printed all single excitations greater than 0.197638
Printed all double excitations greater than 0.006130
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -106.8899035376
Total MP2 energy: -107.1876858641
Total CC2 energy: -107.1907443178
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2470911 | 6.72369 | 54230.219 | 92.76 |
| ^1A1 | 2 | 0.3260154 | 8.87133 | 71552.109 | 92.61 |
| ^1A1 | 3 | 0.3457572 | 9.40853 | 75884.929 | 93.26 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2463507 | 6.70354 | 54067.720 | 97.13 |
| ^3A1 | 2 | 0.3237658 | 8.81012 | 71058.377 | 97.10 |
| ^3A1 | 3 | 0.3396471 | 9.24227 | 74543.919 | 97.74 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2770331 | 7.53845 | 60801.740 | 93.03 |
| ^1B1 | 2 | 0.3172798 | 8.63362 | 69634.870 | 92.70 |
| ^1B1 | 3 | 0.3559018 | 9.68458 | 78111.408 | 93.05 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2759087 | 7.50786 | 60554.971 | 97.55 |
| ^3B1 | 2 | 0.3162299 | 8.60505 | 69404.440 | 97.14 |
| ^3B1 | 3 | 0.3541926 | 9.63807 | 77736.286 | 97.43 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2770331 | 7.53845 | 60801.740 | 93.03 |
| ^1B2 | 2 | 0.3172798 | 8.63362 | 69634.870 | 92.70 |
| ^1B2 | 3 | 0.3559018 | 9.68458 | 78111.408 | 93.05 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2759087 | 7.50786 | 60554.971 | 97.55 |
| ^3B2 | 2 | 0.3162299 | 8.60505 | 69404.440 | 97.14 |
| ^3B2 | 3 | 0.3541926 | 9.63807 | 77736.286 | 97.43 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3457577 | 9.40854 | 75885.034 | 93.04 |
| ^1A2 | 2 | 0.3469653 | 9.44141 | 76150.084 | 93.23 |
| ^1A2 | 3 | 0.4131788 | 11.24317 | 90682.255 | 92.81 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3438389 | 9.35633 | 75463.905 | 97.60 |
| ^3A2 | 2 | 0.3466870 | 9.43383 | 76089.009 | 97.48 |
| ^3A2 | 3 | 0.4118941 | 11.20821 | 90400.302 | 97.35 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.9436532586
2 ^1A1 -106.8647289178
3 ^1A1 -106.8449871371
1 ^3A1 -106.9443936561
2 ^3A1 -106.8669785260
3 ^3A1 -106.8510972302
1 ^1B1 -106.9137112040
2 ^1B1 -106.8734645041
3 ^1B1 -106.8348425521
1 ^3B1 -106.9148355683
2 ^3B1 -106.8745144170
3 ^3B1 -106.8365517334
1 ^1B2 -106.9137112040
2 ^1B2 -106.8734645041
3 ^1B2 -106.8348425521
1 ^3B2 -106.9148355683
2 ^3B2 -106.8745144170
3 ^3B2 -106.8365517334
1 ^1A2 -106.8449866610
2 ^1A2 -106.8437790030
3 ^1A2 -106.7775655570
1 ^3A2 -106.8469054618
2 ^3A2 -106.8440572810
3 ^3A2 -106.7788502325
Total SCF energy: -106.8899035376
Total RSTAR energy: -107.1907443178
Total CCSD energy: -107.1845327202
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2844705 | 7.74084 | 62434.062 | 95.54 |
| ^1A1 | 2 | 0.3657441 | 9.95240 | 80271.549 | 95.60 |
| ^1A1 | 3 | 0.3725760 | 10.13831 | 81770.970 | 95.57 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2823964 | 7.68440 | 61978.849 | 98.41 |
| ^3A1 | 2 | 0.3600364 | 9.79709 | 79018.861 | 98.58 |
| ^3A1 | 3 | 0.3636953 | 9.89665 | 79821.895 | 98.58 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3049879 | 8.29914 | 66937.098 | 95.41 |
| ^1B1 | 2 | 0.3541359 | 9.63653 | 77723.852 | 95.61 |
| ^1B1 | 3 | 0.3856600 | 10.49434 | 84642.590 | 95.58 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3014315 | 8.20237 | 66156.573 | 98.53 |
| ^3B1 | 2 | 0.3519300 | 9.57650 | 77239.701 | 98.48 |
| ^3B1 | 3 | 0.3828876 | 10.41890 | 84034.109 | 98.53 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3049879 | 8.29914 | 66937.098 | 95.41 |
| ^1B2 | 2 | 0.3541359 | 9.63653 | 77723.852 | 95.61 |
| ^1B2 | 3 | 0.3856600 | 10.49434 | 84642.590 | 95.58 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3014315 | 8.20237 | 66156.573 | 98.53 |
| ^3B2 | 2 | 0.3519300 | 9.57650 | 77239.701 | 98.48 |
| ^3B2 | 3 | 0.3828876 | 10.41890 | 84034.109 | 98.53 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3725764 | 10.13832 | 81771.075 | 95.44 |
| ^1A2 | 2 | 0.3739685 | 10.17620 | 82076.604 | 95.66 |
| ^1A2 | 3 | 0.4452084 | 12.11474 | 97711.959 | 95.54 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3688270 | 10.03629 | 80948.162 | 98.62 |
| ^3A2 | 2 | 0.3734588 | 10.16233 | 81964.734 | 98.54 |
| ^3A2 | 3 | 0.4435131 | 12.06861 | 97339.883 | 98.53 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.9000621997
2 ^1A1 -106.8187886276
3 ^1A1 -106.8119567639
1 ^3A1 -106.9021363031
2 ^3A1 -106.8244962931
3 ^3A1 -106.8208374020
1 ^1B1 -106.8795448573
2 ^1B1 -106.8303967908
3 ^1B1 -106.7988726997
1 ^3B1 -106.8831011905
2 ^3B1 -106.8326027453
3 ^3B1 -106.8016451429
1 ^1B2 -106.8795448573
2 ^1B2 -106.8303967908
3 ^1B2 -106.7988726997
1 ^3B2 -106.8831011905
2 ^3B2 -106.8326027453
3 ^3B2 -106.8016451429
1 ^1A2 -106.8119562853
2 ^1A2 -106.8105641935
3 ^1A2 -106.7393242730
1 ^3A2 -106.8157057510
2 ^3A2 -106.8110739107
3 ^3A2 -106.7410195742
Total SCF energy: -106.8899035376
Total RSTAR energy: -107.1845327202
Total CC3 energy: -107.1937963734
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2812195 | 7.65237 | 61720.553 | 92.06 |
| ^1A1 | 2 | 0.3631667 | 9.88227 | 79705.883 | 92.15 |
| ^1A1 | 3 | 0.3723039 | 10.13091 | 81711.269 | 92.96 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2796224 | 7.60891 | 61370.018 | 96.90 |
| ^3A1 | 2 | 0.3592208 | 9.77490 | 78839.851 | 97.13 |
| ^3A1 | 3 | 0.3639913 | 9.90471 | 79886.855 | 97.70 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3037485 | 8.26542 | 66665.093 | 92.46 |
| ^1B1 | 2 | 0.3519256 | 9.57638 | 77238.746 | 92.29 |
| ^1B1 | 3 | 0.3851282 | 10.47987 | 84525.867 | 92.69 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3011895 | 8.19578 | 66103.448 | 97.43 |
| ^3B1 | 2 | 0.3501557 | 9.52822 | 76850.288 | 97.14 |
| ^3B1 | 3 | 0.3827295 | 10.41460 | 83999.408 | 97.41 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3037485 | 8.26542 | 66665.093 | 92.46 |
| ^1B2 | 2 | 0.3519256 | 9.57638 | 77238.746 | 92.29 |
| ^1B2 | 3 | 0.3851282 | 10.47987 | 84525.867 | 92.69 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3011895 | 8.19578 | 66103.448 | 97.43 |
| ^3B2 | 2 | 0.3501557 | 9.52822 | 76850.288 | 97.14 |
| ^3B2 | 3 | 0.3827295 | 10.41460 | 83999.408 | 97.41 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3722994 | 10.13078 | 81710.274 | 92.72 |
| ^1A2 | 2 | 0.3737265 | 10.16962 | 82023.496 | 92.91 |
| ^1A2 | 3 | 0.4446445 | 12.09939 | 97588.178 | 92.56 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3692258 | 10.04714 | 81035.688 | 97.65 |
| ^3A2 | 2 | 0.3733727 | 10.15999 | 81945.835 | 97.53 |
| ^3A2 | 3 | 0.4432150 | 12.06049 | 97274.455 | 97.35 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.9125768396
2 ^1A1 -106.8306296475
3 ^1A1 -106.8214924363
1 ^3A1 -106.9141739942
2 ^3A1 -106.8345755764
3 ^3A1 -106.8298050754
1 ^1B1 -106.8900478586
2 ^1B1 -106.8418707492
3 ^1B1 -106.8086681814
1 ^3B1 -106.8926069013
2 ^3B1 -106.8436406953
3 ^3B1 -106.8110669041
1 ^1B2 -106.8900478586
2 ^1B2 -106.8418707492
3 ^1B2 -106.8086681814
1 ^3B2 -106.8926069013
2 ^3B2 -106.8436406953
3 ^3B2 -106.8110669041
1 ^1A2 -106.8214969700
2 ^1A2 -106.8200698237
3 ^1A2 -106.7491519156
1 ^3A2 -106.8245706092
2 ^3A2 -106.8204236741
3 ^3A2 -106.7505813416
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 24701.793 33476.449
Date and time (Linux) : Thu Jan 23 06:58:52 2020
Host name : nazare082.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 6 hours 51 minutes 50 seconds
Total wall time used in DALTON: 9 hours 17 minutes 59 seconds
Date and time (Linux) : Thu Jan 23 06:58:52 2020
Host name : nazare082.cluster
Reference in New Issue Copy Permalink