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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Jan 22 22:21:05 2020
Host name : nazare078.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/LIF/QZ
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
*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 2.300
*******************************************************************
*********** 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 0.62030285 Isotope 1
3 : 0.00000000 0.00000000 -1.67969715 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 -1.6796971471
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.6203028529
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 : 1.217108 0.000000
Max interatomic separation is 1.2171 Angstrom ( 2.3000 Bohr)
between atoms 2 and 1, "F " and "Li ".
Min YX interatomic separation is 1.2171 Angstrom ( 2.3000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F Li 1.217108
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 7.590161 0.000000 1.000000 0.000000
IC 7.590161 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 66583.44 MHz ( 2.220984 cm-1)
@ Nuclear repulsion energy : 11.739130434783 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 0.54363424 1.38178031 4.60912299
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 4.18 seconds
Total CPU time used in HERMIT: 4.47 seconds
Total wall time used in HERMIT: 1.13 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
-26.383288 -2.576268 -1.558616 -0.685604 -0.180306
-0.105117
Huckel EWMO eigenvalues for symmetry : 2
-0.739660 -0.120340
Huckel EWMO eigenvalues for symmetry : 3
-0.739660 -0.120340
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Jan 22 22:21:06 2020
Host name : nazare078.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
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 12 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 1.14 seconds
WALL time used in FORMSUP is 0.56 seconds
@ 1 -106.789255385 1.97D+00 -1.07D+02 4 1 1 0
Virial theorem: -V/T = 1.969566
@ MULPOP Li 0.91; F -0.91;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -106.900772071 7.81D-01 -1.12D-01 4 1 1 0
Virial theorem: -V/T = 2.005260
@ MULPOP Li 0.54; F -0.54;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -106.921609336 1.56D-01 -2.08D-02 4 1 1 0
Virial theorem: -V/T = 1.992010
@ MULPOP Li 0.55; F -0.55;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -106.923543646 3.06D-02 -1.93D-03 4 1 1 0
Virial theorem: -V/T = 1.993909
@ MULPOP Li 0.52; F -0.52;
-----------------------------------------------------------------------------
@ 5 -106.923743491 7.16D-03 -2.00D-04 4 1 1 0
Virial theorem: -V/T = 1.993864
@ MULPOP Li 0.51; F -0.51;
-----------------------------------------------------------------------------
@ 6 -106.923755964 1.58D-03 -1.25D-05 4 1 1 0
Virial theorem: -V/T = 1.993879
@ MULPOP Li 0.51; F -0.51;
-----------------------------------------------------------------------------
@ 7 -106.923756541 2.58D-04 -5.77D-07 4 1 1 0
Virial theorem: -V/T = 1.993883
@ MULPOP Li 0.51; F -0.51;
-----------------------------------------------------------------------------
@ 8 -106.923756549 3.02D-05 -8.51D-09 4 1 1 0
Virial theorem: -V/T = 1.993883
@ MULPOP Li 0.51; F -0.51;
-----------------------------------------------------------------------------
@ 9 -106.923756549 4.14D-06 -1.35D-10 4 1 1 0
Virial theorem: -V/T = 1.993883
@ MULPOP Li 0.51; F -0.51;
-----------------------------------------------------------------------------
@ 10 -106.923756549 8.36D-07 -2.15D-12 4 1 1 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -106.923756549440 8.36D-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 -26.12418708 -2.39567830 -1.41236816 -0.53265024 0.00132465
0.04816892 0.06132341 0.13719115 0.17191386 0.18876044
0.22041354 0.35089453 0.43597080 0.44870164 0.46712134
0.50914755 0.61540150 0.73755205 0.83744378 0.93449449
1.00704011 1.08853017 1.21598809 1.25856516
2 B1 -0.52224321 0.03442842 0.11805061 0.19810166 0.31475155
0.46343306 0.49657962 0.58278232 0.68114408 0.94588807
1.10268730 1.25737909 1.36709123 1.37212119 1.48003248
1.57047702 1.94933443 2.55294284 3.14693131 4.38836029
4.78437060
3 B2 -0.52224321 0.03442842 0.11805061 0.19810166 0.31475155
0.46343306 0.49657962 0.58278232 0.68114408 0.94588807
1.10268730 1.25737909 1.36709123 1.37212119 1.48003248
1.57047702 1.94933443 2.55294284 3.14693131 4.38836029
4.78437060
4 A2 0.17191386 0.46712134 0.50914755 1.00704011 1.21598809
1.25856516 1.33563203 1.99771486 2.34951237 4.84299308
5.91028544 12.08537847 12.09288184 15.22474689 15.54900480
31.86355383
E(LUMO) : 0.00132465 au (symmetry 1)
- E(HOMO) : -0.52224321 au (symmetry 2)
------------------------------------------
gap : 0.52356786 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 2.310 0.852
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -106.923756549440
@ Nuclear repulsion: 11.739130434783
@ Electronic energy: -118.662886984222
@ Final gradient norm: 0.000000835849
Date and time (Linux) : Wed Jan 22 22:21:07 2020
Host name : nazare078.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 22Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :s 0.0000 0.9902 0.1236 -0.0433 -0.0045 -0.0396 -0.0459
2 Li :s 0.0001 0.0235 -0.1044 0.2059 -0.1008 -0.0834 0.0559
3 Li :s 0.0004 0.0298 -0.0887 0.1071 -10.7940 -13.3184 -36.0375
4 Li :s 0.0007 -0.0525 0.0212 -0.0515 19.0610 25.5834 63.1738
5 Li :s -0.0000 0.0021 -0.0011 0.0027 -2.7607 -2.9046 -6.1828
6 Li :pz -0.0000 -0.0138 -0.0647 0.1356 0.0211 -0.0069 -0.0301
7 Li :pz 0.0006 -0.0501 0.0670 -0.0097 -0.0690 1.4588 -0.7109
8 Li :pz -0.0000 -0.0004 -0.0009 -0.0229 -0.0305 0.9978 -1.0032
9 Li :pz 0.0000 -0.0000 0.0002 0.0014 0.4751 -1.3512 0.7021
10 Li :dxx 0.0000 -0.0003 0.0030 -0.0103 0.0338 -0.0230 0.0820
11 Li :dyy 0.0000 -0.0003 0.0030 -0.0103 0.0338 -0.0230 0.0820
12 Li :dzz -0.0000 -0.0078 -0.0120 0.0198 -0.0267 0.3453 -0.0779
13 Li :dxx -0.0002 -0.0031 0.0111 -0.0092 -0.1441 -0.1536 -0.2925
14 Li :dyy -0.0002 -0.0031 0.0111 -0.0092 -0.1441 -0.1536 -0.2925
15 Li :dzz 0.0000 -0.0026 0.0182 -0.0015 0.0129 -0.8159 -0.0892
16 Li :dxx -0.0001 0.0069 -0.0014 0.0062 -2.0640 -2.9025 -6.9109
17 Li :dyy -0.0001 0.0069 -0.0014 0.0062 -2.0640 -2.9025 -6.9109
18 Li :dzz -0.0001 0.0076 -0.0045 -0.0119 -2.1200 -2.7098 -6.8937
19 Li :fxxz 0.0000 0.0040 -0.0071 0.0006 0.0105 -0.0883 0.0412
20 Li :fyyz 0.0000 0.0040 -0.0071 0.0006 0.0105 -0.0883 0.0412
21 Li :fzzz 0.0000 0.0011 -0.0127 0.0124 -0.0050 0.0210 -0.0221
22 Li :fxxz -0.0000 0.0034 -0.0053 0.0034 0.0202 -0.1768 0.0954
23 Li :fyyz -0.0000 0.0034 -0.0053 0.0034 0.0202 -0.1768 0.0954
24 Li :fzzz -0.0000 0.0039 -0.0064 -0.0003 0.0246 -0.1918 0.1088
25 Li :g500 0.0000 0.0004 -0.0002 -0.0002 0.0073 -0.0068 0.0136
26 Li :g500 0.0000 0.0007 -0.0003 -0.0005 0.0147 -0.0135 0.0273
27 Li :g500 0.0000 0.0005 -0.0014 -0.0011 0.0018 0.0513 0.0060
28 Li :g500 0.0000 0.0004 -0.0002 -0.0002 0.0073 -0.0068 0.0136
29 Li :g500 0.0000 0.0005 -0.0014 -0.0011 0.0018 0.0513 0.0060
30 Li :g500 0.0000 -0.0003 -0.0024 0.0008 -0.0083 0.0751 -0.0183
31 F :s 1.0018 -0.0018 0.0081 0.0017 -0.0008 0.0017 -0.0022
32 F :s 0.0076 0.0939 -0.9389 -0.0403 0.0205 0.0428 -0.0351
33 F :s 0.0003 -0.0027 -0.0005 -0.0197 0.0121 -0.0253 0.0290
34 F :s -0.0025 -0.0000 0.0029 0.0083 0.0209 -0.0075 0.0308
35 F :s -0.0045 0.0278 0.0397 -0.0648 0.0356 -1.0769 0.4229
36 F :pz -0.0009 -0.0548 0.0434 -0.9640 0.0042 0.0324 -0.0052
37 F :pz 0.0004 0.0031 -0.0045 -0.0056 0.0121 -0.0952 0.0515
38 F :pz 0.0002 -0.0109 0.0120 0.0710 -0.0530 0.4041 -0.2175
39 F :pz 0.0004 -0.0005 -0.0094 -0.0310 -0.0121 0.2943 -0.1387
46 F :dxx 0.0003 -0.0016 -0.0028 -0.0127 0.0119 -0.0180 0.0278
47 F :dyy 0.0003 -0.0016 -0.0028 -0.0127 0.0119 -0.0180 0.0278
48 F :dzz 0.0003 0.0040 -0.0116 -0.0014 0.0131 -0.0398 0.0321
52 F :fxxz 0.0000 0.0014 -0.0009 -0.0066 0.0052 -0.0372 0.0201
53 F :fyyz 0.0000 0.0014 -0.0009 -0.0066 0.0052 -0.0372 0.0201
54 F :fzzz 0.0000 0.0001 0.0008 -0.0098 0.0048 -0.0360 0.0197
Orbital 8 9 10 11 12 13 14
1 Li :s -0.0570 0.0000 0.0532 0.0274 -0.1087 -0.0676 0.2522
2 Li :s -0.0955 0.0000 0.2547 -0.0524 -0.0730 0.0750 0.5445
3 Li :s -25.4671 -0.0000 61.6859 -6.3330 -43.3161 -41.0437 -43.3516
4 Li :s 50.1681 0.0000-103.0050 10.4029 87.9847 76.2200 54.0003
5 Li :s -3.6392 -0.0000 6.6300 -0.5180 -4.3472 -3.5502 -2.6753
6 Li :pz -0.0071 -0.0000 -0.0537 0.0069 -0.0811 -0.0231 -0.0392
7 Li :pz 4.0586 0.0000 1.7586 -0.4303 9.1162 2.8526 -15.2585
8 Li :pz 2.0555 0.0000 0.8434 -2.3844 2.2017 -0.8509 -1.7239
9 Li :pz -0.9651 0.0000 -0.3117 0.8444 -0.6087 0.2512 0.4320
10 Li :dxx 0.1229 0.4137 0.0122 0.3059 0.0335 -0.3552 -0.1000
11 Li :dyy 0.1229 -0.4137 0.0122 0.3059 0.0335 -0.3552 -0.1000
12 Li :dzz 0.3908 0.0000 0.0855 -0.8059 0.8960 0.5905 -2.4662
13 Li :dxx -1.2414 -1.8576 -0.2771 -1.1568 -1.7320 1.4850 2.2521
14 Li :dyy -1.2414 1.8576 -0.2771 -1.1568 -1.7320 1.4850 2.2521
15 Li :dzz -0.0873 -0.0000 0.6229 2.5433 0.0054 -2.2032 4.8989
16 Li :dxx -5.4967 0.9145 12.1433 -0.8382 -10.7886 -9.9609 -6.5054
17 Li :dyy -5.4967 -0.9145 12.1433 -0.8382 -10.7886 -9.9609 -6.5054
18 Li :dzz -6.3787 -0.0000 11.5680 -2.1567 -11.5062 -9.1003 -6.7402
19 Li :fxxz -0.2021 0.0135 -0.0896 0.1562 -0.4391 0.0758 0.4492
20 Li :fyyz -0.2021 -0.0135 -0.0896 0.1562 -0.4391 0.0758 0.4492
21 Li :fzzz 0.0253 0.0000 0.0321 -0.0690 0.0786 0.0028 -0.1969
22 Li :fxxz -0.4731 -0.0384 -0.2661 0.1460 -1.1023 -0.3937 1.9158
23 Li :fyyz -0.4731 0.0384 -0.2661 0.1460 -1.1023 -0.3937 1.9158
24 Li :fzzz -0.4434 -0.0000 -0.2343 0.3788 -1.0130 0.2299 1.1196
25 Li :g500 0.0478 0.1412 0.0270 0.0890 0.0327 -0.1486 -0.0428
26 Li :g500 0.0955 -0.0000 0.0541 0.1780 0.0655 -0.2972 -0.0857
27 Li :g500 0.0545 0.1418 0.0120 -0.0841 0.0563 0.0665 -0.5321
28 Li :g500 0.0478 -0.1412 0.0270 0.0890 0.0327 -0.1486 -0.0428
29 Li :g500 0.0545 -0.1418 0.0120 -0.0841 0.0563 0.0665 -0.5321
30 Li :g500 0.0417 0.0000 0.0066 -0.2021 0.1054 0.2365 -0.6390
31 F :s -0.0047 0.0000 -0.0009 -0.0176 -0.0091 -0.0253 0.0286
32 F :s -0.0889 -0.0000 -0.0158 0.0384 0.0986 -0.1594 0.0687
33 F :s 0.0445 -0.0000 0.0090 0.2552 0.1149 0.3338 -0.3743
34 F :s 0.1938 -0.0000 0.0831 0.5267 0.5225 0.8355 -1.3559
35 F :s -3.9056 -0.0000 -1.9293 -1.3402 -9.0754 -5.9883 17.3894
36 F :pz 0.0352 -0.0000 0.0603 0.0974 0.0034 0.0213 0.0897
37 F :pz -0.1937 -0.0000 -0.0827 0.2389 -0.3994 0.1302 0.3698
38 F :pz 0.7989 0.0000 0.3417 -1.0328 1.6602 -0.5286 -1.5796
39 F :pz 0.9054 0.0000 0.4690 0.1031 2.1469 0.7595 -3.4924
40 F :dxx 0.0010 0.0002 0.0003 0.0069 0.0029 0.0094 -0.0100
41 F :dyy 0.0010 -0.0002 0.0003 0.0069 0.0029 0.0094 -0.0100
42 F :dzz 0.0021 -0.0000 0.0002 0.0071 0.0058 0.0082 -0.0120
43 F :dxx 0.0049 0.0001 0.0013 0.0191 0.0109 0.0239 -0.0275
44 F :dyy 0.0049 -0.0001 0.0013 0.0191 0.0109 0.0239 -0.0275
45 F :dzz 0.0000 -0.0000 -0.0007 0.0186 0.0026 0.0270 -0.0283
46 F :dxx 0.0814 0.0003 0.0250 0.2740 0.1941 0.3726 -0.4982
47 F :dyy 0.0814 -0.0003 0.0250 0.2740 0.1941 0.3726 -0.4982
48 F :dzz 0.0062 -0.0000 -0.0009 0.2931 0.0524 0.4081 -0.4171
52 F :fxxz -0.0708 0.0001 -0.0308 0.0982 -0.1467 0.0438 0.1455
53 F :fyyz -0.0708 -0.0001 -0.0308 0.0982 -0.1467 0.0438 0.1455
54 F :fzzz -0.0679 -0.0000 -0.0287 0.0956 -0.1426 0.0462 0.1384
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :px -0.0605 -0.0041 0.0456 0.0009 0.0841 0.0013 -0.0000
2 Li :px -0.0279 -0.1642 -0.3855 0.3342 1.5529 -0.1005 0.0000
3 Li :px -0.0234 0.6503 2.2087 -1.1926 -2.5142 -0.1157 0.0000
4 Li :px 0.0033 -1.3470 -1.2345 0.4718 0.8345 0.0403 0.0000
5 Li :dxz -0.0281 0.0931 -0.2203 -0.8984 0.4562 -0.9109 -0.0000
6 Li :dxz 0.0038 -0.3841 0.9965 4.0030 -2.3024 4.1953 -0.0000
7 Li :dxz -0.0225 0.1927 -0.6183 -1.7739 0.6222 -1.0320 0.0000
8 Li :fxxx -0.0006 0.0097 0.0300 -0.0058 -0.0761 -0.0855 0.0834
9 Li :fxyy -0.0006 0.0097 0.0300 -0.0058 -0.0761 -0.0855 -0.2501
10 Li :fxzz -0.0104 0.0157 0.0369 -0.0684 -0.0816 0.2108 -0.0000
11 Li :fxxx -0.0015 -0.0272 -0.0770 0.0280 0.2183 0.2108 -0.2639
12 Li :fxyy -0.0015 -0.0272 -0.0770 0.0280 0.2183 0.2108 0.7917
13 Li :fxzz -0.0020 -0.0307 -0.0701 0.1805 0.1758 -0.8847 -0.0000
14 Li :g500 -0.0001 0.0293 -0.0772 -0.2995 0.1697 -0.3525 0.0065
15 Li :g500 -0.0001 0.0293 -0.0772 -0.2995 0.1697 -0.3525 -0.0194
16 Li :g500 -0.0022 0.0309 -0.0740 -0.3023 0.1633 -0.3644 0.0000
17 F :px -0.9087 0.0542 -0.1075 0.1506 -0.1754 -0.0404 -0.0000
18 F :px 0.0059 0.0108 0.0096 -0.0633 -0.0230 0.2012 0.0000
19 F :px 0.0099 -0.0485 -0.0421 0.2639 0.1076 -0.8455 -0.0000
20 F :px -0.0358 0.0182 -0.0358 -0.0913 -0.0490 0.9131 -0.0000
23 F :dxz 0.0148 0.0031 0.0070 -0.0241 -0.0219 0.0584 -0.0000
27 F :fxxx -0.0016 0.0049 0.0040 -0.0257 -0.0110 0.0826 -0.0010
28 F :fxyy -0.0016 0.0049 0.0040 -0.0257 -0.0110 0.0826 0.0029
29 F :fxzz -0.0052 0.0055 0.0038 -0.0261 -0.0119 0.0730 0.0000
Orbital 8 9 10 11
1 Li :px 0.0376 0.3310 0.0149 0.1047
2 Li :px -1.3094 0.6422 -3.4518 -2.3007
3 Li :px 1.0169 2.0928 0.1959 0.1382
4 Li :px -0.2710 -0.5658 -0.0445 -0.0292
5 Li :dxz 1.9069 -0.6391 -1.6351 2.1738
6 Li :dxz -8.8878 3.1565 3.1914 -10.4414
7 Li :dxz 1.3701 -0.3842 -0.7958 1.0021
8 Li :fxxx -0.0080 0.1665 0.0981 0.1785
9 Li :fxyy -0.0080 0.1665 0.0981 0.1785
10 Li :fxzz 0.2517 0.1827 -0.2564 -0.6145
11 Li :fxxx 0.0397 -0.5401 0.2626 0.0905
12 Li :fxyy 0.0397 -0.5401 0.2626 0.0905
13 Li :fxzz -0.9235 -0.2015 -0.6575 -0.1083
14 Li :g500 0.6237 -0.2333 -0.4973 0.8603
15 Li :g500 0.6237 -0.2333 -0.4973 0.8603
16 Li :g500 0.6141 -0.2022 -0.6148 0.8081
17 F :px 0.2940 -0.1565 -0.1642 -0.3515
18 F :px 0.3778 -0.0559 0.5786 0.4574
19 F :px -1.6084 0.2357 -2.5935 -2.1007
20 F :px 1.8220 -0.9620 5.1300 3.4925
22 F :dxz 0.0025 -0.0026 -0.0039 -0.0264
23 F :dxz 0.0306 0.0295 -0.1589 -0.2770
24 F :fxxx 0.0051 -0.0009 0.0100 0.0097
25 F :fxyy 0.0051 -0.0009 0.0100 0.0097
26 F :fxzz 0.0052 -0.0011 0.0109 0.0068
27 F :fxxx 0.1599 -0.0256 0.2621 0.2107
28 F :fxyy 0.1599 -0.0256 0.2621 0.2107
29 F :fxzz 0.1606 -0.0207 0.2592 0.2286
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :py -0.0605 -0.0041 0.0456 0.0009 0.0841 0.0013 -0.0000
2 Li :py -0.0279 -0.1642 -0.3855 0.3342 1.5529 -0.1005 0.0000
3 Li :py -0.0234 0.6503 2.2087 -1.1926 -2.5142 -0.1157 -0.0000
4 Li :py 0.0033 -1.3470 -1.2345 0.4718 0.8345 0.0403 -0.0000
5 Li :dyz -0.0281 0.0931 -0.2203 -0.8984 0.4562 -0.9109 0.0000
6 Li :dyz 0.0038 -0.3841 0.9965 4.0030 -2.3024 4.1953 0.0000
7 Li :dyz -0.0225 0.1927 -0.6183 -1.7739 0.6222 -1.0320 0.0000
8 Li :fxxy -0.0006 0.0097 0.0300 -0.0058 -0.0761 -0.0855 -0.2501
9 Li :fyyy -0.0006 0.0097 0.0300 -0.0058 -0.0761 -0.0855 0.0834
10 Li :fyzz -0.0104 0.0157 0.0369 -0.0684 -0.0816 0.2108 0.0000
11 Li :fxxy -0.0015 -0.0272 -0.0770 0.0280 0.2183 0.2108 0.7917
12 Li :fyyy -0.0015 -0.0272 -0.0770 0.0280 0.2183 0.2108 -0.2639
13 Li :fyzz -0.0020 -0.0307 -0.0701 0.1805 0.1758 -0.8847 -0.0000
14 Li :g500 -0.0001 0.0293 -0.0772 -0.2995 0.1697 -0.3525 -0.0194
15 Li :g500 -0.0001 0.0293 -0.0772 -0.2995 0.1697 -0.3525 0.0065
16 Li :g500 -0.0022 0.0309 -0.0740 -0.3023 0.1633 -0.3644 0.0000
17 F :py -0.9087 0.0542 -0.1075 0.1506 -0.1754 -0.0404 -0.0000
18 F :py 0.0059 0.0108 0.0096 -0.0633 -0.0230 0.2012 0.0000
19 F :py 0.0099 -0.0485 -0.0421 0.2639 0.1076 -0.8455 0.0000
20 F :py -0.0358 0.0182 -0.0358 -0.0913 -0.0490 0.9131 -0.0000
23 F :dyz 0.0148 0.0031 0.0070 -0.0241 -0.0219 0.0584 -0.0000
27 F :fxxy -0.0016 0.0049 0.0040 -0.0257 -0.0110 0.0826 0.0029
28 F :fyyy -0.0016 0.0049 0.0040 -0.0257 -0.0110 0.0826 -0.0010
29 F :fyzz -0.0052 0.0055 0.0038 -0.0261 -0.0119 0.0730 -0.0000
Orbital 8 9 10 11
1 Li :py 0.0376 0.3310 0.0149 0.1047
2 Li :py -1.3094 0.6422 -3.4518 -2.3007
3 Li :py 1.0169 2.0928 0.1959 0.1382
4 Li :py -0.2710 -0.5658 -0.0445 -0.0292
5 Li :dyz 1.9069 -0.6391 -1.6351 2.1738
6 Li :dyz -8.8878 3.1565 3.1914 -10.4414
7 Li :dyz 1.3701 -0.3842 -0.7958 1.0021
8 Li :fxxy -0.0080 0.1665 0.0981 0.1785
9 Li :fyyy -0.0080 0.1665 0.0981 0.1785
10 Li :fyzz 0.2517 0.1827 -0.2564 -0.6145
11 Li :fxxy 0.0397 -0.5401 0.2626 0.0905
12 Li :fyyy 0.0397 -0.5401 0.2626 0.0905
13 Li :fyzz -0.9235 -0.2015 -0.6575 -0.1083
14 Li :g500 0.6237 -0.2333 -0.4973 0.8603
15 Li :g500 0.6237 -0.2333 -0.4973 0.8603
16 Li :g500 0.6141 -0.2022 -0.6148 0.8081
17 F :py 0.2940 -0.1565 -0.1642 -0.3515
18 F :py 0.3778 -0.0559 0.5786 0.4574
19 F :py -1.6084 0.2357 -2.5935 -2.1007
20 F :py 1.8220 -0.9620 5.1300 3.4925
22 F :dyz 0.0025 -0.0026 -0.0039 -0.0264
23 F :dyz 0.0306 0.0295 -0.1589 -0.2770
24 F :fxxy 0.0051 -0.0009 0.0100 0.0097
25 F :fyyy 0.0051 -0.0009 0.0100 0.0097
26 F :fyzz 0.0052 -0.0011 0.0109 0.0068
27 F :fxxy 0.1599 -0.0256 0.2621 0.2107
28 F :fyyy 0.1599 -0.0256 0.2621 0.2107
29 F :fyzz 0.1606 -0.0207 0.2592 0.2286
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :dxy 0.8274 -1.7000 0.8280 -3.0804 -0.0939 -0.0000 0.1440
2 Li :dxy -3.7153 7.8501 -3.8406 11.5099 0.5535 0.0000 -0.4328
3 Li :dxy 1.8290 -1.6469 0.7480 -1.4356 -0.0678 -0.0000 0.0462
4 Li :fxyz 0.0271 0.1771 0.3919 0.0907 0.1998 0.0000 1.5863
5 Li :fxyz -0.0768 -0.6014 -1.1449 -0.0407 -0.0524 -0.0000 -1.0329
6 Li :g500 0.2824 -0.5950 0.2824 -1.0723 -0.1684 -0.2887 0.0479
7 Li :g500 0.2824 -0.5950 0.2824 -1.0723 -0.1684 0.2887 0.0479
8 Li :g500 0.2836 -0.5781 0.3243 -1.1084 0.6497 -0.0000 -0.0090
9 F :dxy 0.0005 0.0009 -0.0006 -0.0028 0.0126 -0.0000 0.0083
10 F :dxy 0.0003 -0.0007 -0.0102 -0.0037 -0.0120 0.0000 0.0069
11 F :dxy 0.0007 -0.0049 -0.0542 -0.0070 -0.1870 -0.0000 0.0160
13 F :fxyz 0.0001 0.0074 0.0151 0.0062 0.0372 0.0000 0.0269
Orbital 8 9 10
1 Li :dxy -0.8394 -0.4306 0.1839
2 Li :dxy 9.8815 0.0352 0.5962
3 Li :dxy -0.9518 0.0100 -0.0468
4 Li :fxyz -0.0916 -0.9396 0.3496
5 Li :fxyz 0.0245 0.2376 -0.2236
6 Li :g500 -1.0874 0.0545 -0.0836
7 Li :g500 -1.0874 0.0545 -0.0836
8 Li :g500 -1.1328 -0.4405 -0.0411
9 F :dxy 0.0009 -0.0035 -0.0393
10 F :dxy 0.0150 0.1616 -0.0250
11 F :dxy 0.1236 1.5671 -0.0394
12 F :fxyz -0.0019 0.0010 -0.0917
13 F :fxyz -0.0006 0.0057 1.0579
14 F :g500 -0.0023 -0.0326 -0.0262
15 F :g500 -0.0023 -0.0326 -0.0262
16 F :g500 -0.0027 -0.0313 -0.0287
Total CPU time used in SIRIUS : 2.40 seconds
Total wall time used in SIRIUS : 0.88 seconds
Date and time (Linux) : Wed Jan 22 22:21:07 2020
Host name : nazare078.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 *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 286
Number of t2 amplitudes : 87654
Total number of amplitudes in ccsd : 87940
Iter. 1: Coupled cluster MP2 energy : -107.2936855870348580
Iter. 1: Coupled cluster CC2 energy : -107.2935802624589456
Iter. 2: Coupled cluster CC2 energy : -107.2964301199162378
Iter. 3: Coupled cluster CC2 energy : -107.2972669387183089
Iter. 4: Coupled cluster CC2 energy : -107.2971269080802870
Iter. 5: Coupled cluster CC2 energy : -107.2971139810448022
Iter. 6: Coupled cluster CC2 energy : -107.2971308038161169
Iter. 7: Coupled cluster CC2 energy : -107.2971328861144542
Iter. 8: Coupled cluster CC2 energy : -107.2971319337248133
Iter. 9: Coupled cluster CC2 energy : -107.2971319070021963
Iter. 10: Coupled cluster CC2 energy : -107.2971318687639410
Iter. 11: Coupled cluster CC2 energy : -107.2971318472806814
Iter. 12: Coupled cluster CC2 energy : -107.2971318729460677
Iter. 13: Coupled cluster CC2 energy : -107.2971318777134968
CC2 energy converged to within 0.10D-07 is -107.297131877713
Final 2-norm of the CC vector function: 3.89911070D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9237565494
Total MP2 energy: -107.2936855870
Total CC2 energy: -107.2971318777
+--------------------------------------------+
! 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: 87940
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.169
Start vector guessed from diagonal
... selected element no.256
Start vector guessed from diagonal
... selected element no.225
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2450873943 6.6691672518
2 0.3251349293 8.8473714814
3 0.3342671712 9.0958724244
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.052044483395122
@@ 1 2 -106.971996948409995
@@ 1 3 -106.962864706510388
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6692 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6052 %
Double Excitation Contribution : 7.3948 %
||T1||/||T2|| : 3.5388
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | 0.781751 |
| 1 1 | 3 4 | 171 | | -0.469811 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 4 1 1 4 | 228 169 | 26047 | 0.055242 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | 26734 | -0.056977 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | 33580 | 0.055242 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | 34360 | -0.056977 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9189
Printed all single excitations greater than 0.192463
Printed all double excitations greater than 0.054387
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8474 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5071 %
Double Excitation Contribution : 7.4929 %
||T1||/||T2|| : 3.5137
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 4 | 170 | | -0.841800 |
| 1 1 | 4 4 | 172 | | 0.330282 |
| 1 1 | 7 4 | 175 | | -0.206798 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 7 2 4 4 | 175 170 | 15395 | 0.060748 |
| 2 1 2 1 | 3 2 1 4 | 227 170 | 25821 | 0.059528 |
| 2 1 2 1 | 7 2 1 4 | 231 170 | 26735 | 0.064864 |
| 3 1 3 1 | 3 2 1 4 | 258 170 | 33323 | 0.059528 |
| 3 1 3 1 | 7 2 1 4 | 262 170 | 34361 | 0.064864 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9379
Printed all single excitations greater than 0.192361
Printed all double excitations greater than 0.054746
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0959 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1037 %
Double Excitation Contribution : 6.8963 %
||T1||/||T2|| : 3.6743
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 | 225 | | -0.573517 |
| 2 2 | 2 1 | 226 | | 0.328197 |
| 3 3 | 1 1 | 256 | | 0.573517 |
| 3 3 | 2 1 | 257 | | -0.328197 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 226 225 | 25650 | -0.053160 |
| 3 3 3 3 | 2 1 1 1 | 257 256 | 33152 | 0.053160 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9375
Printed all single excitations greater than 0.192981
Printed all double excitations greater than 0.052521
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 175594
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.169
Start vector guessed from diagonal
... selected element no.256
Start vector guessed from diagonal
... selected element no.225
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2443667169 6.6495566222
2 0.3229081160 8.7867768088
3 0.3283473819 8.9347867637
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.052765160794451
@@ 1 2 -106.974223761719841
@@ 1 3 -106.968784495797181
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6496 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0383 %
Double Excitation Contribution (+/-): 1.0741 % / 1.8876 %
||T1||/||T2|| : 5.7240
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | 0.795372 |
| 1 1 | 3 4 | 171 | | -0.480764 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 1 4 3 | 176 113 | (+) 15513 | 0.007121 |
| 1 1 1 1 | 14 1 4 3 | 182 113 | (+) 16584 | 0.009489 |
| 1 1 1 1 | 24 1 4 3 | 192 113 | (+) 18449 | 0.007304 |
| 1 1 1 1 | 25 1 4 3 | 193 113 | (+) 18641 | 0.007455 |
| 1 1 1 1 | 1 7 4 3 | 169 119 | (-) 14315 | 0.007517 |
| 1 1 1 1 | 1 8 4 3 | 169 120 | (-) 14316 | 0.009468 |
| 1 1 1 1 | 1 13 4 3 | 169 125 | (-) 14321 | 0.007954 |
| 1 1 1 1 | 1 14 4 3 | 169 126 | (-) 14322 | 0.011531 |
| 1 1 1 1 | 1 24 4 3 | 169 136 | (-) 14332 | 0.011405 |
| 1 1 1 1 | 1 31 4 3 | 169 143 | (-) 14339 | 0.007650 |
| 1 1 1 1 | 6 1 4 4 | 174 169 | (-) 15220 | -0.009478 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | -0.023608 |
| 1 1 1 1 | 8 1 4 4 | 176 169 | (-) 15569 | 0.008399 |
| 1 1 1 1 | 10 1 4 4 | 178 169 | (-) 15922 | -0.014744 |
| 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | -0.023550 |
| 1 1 1 1 | 16 1 4 4 | 184 169 | (-) 17005 | 0.020228 |
| 1 1 1 1 | 18 1 4 4 | 186 169 | (-) 17374 | -0.015166 |
| 1 1 1 1 | 22 1 4 4 | 190 169 | (-) 18124 | -0.014478 |
| 1 1 1 1 | 23 1 4 4 | 191 169 | (-) 18314 | 0.007992 |
| 1 1 1 1 | 25 1 4 4 | 193 169 | (-) 18697 | 0.008313 |
| 1 1 1 1 | 28 1 4 4 | 196 169 | (-) 19279 | 0.009919 |
| 1 1 1 1 | 30 1 4 4 | 198 169 | (-) 19672 | 0.009911 |
| 1 1 1 1 | 7 3 4 4 | 175 171 | (-) 15396 | 0.012724 |
| 1 1 1 1 | 10 3 4 4 | 178 171 | (-) 15924 | 0.007946 |
| 1 1 1 1 | 13 3 4 4 | 181 171 | (-) 16461 | 0.013416 |
| 1 1 1 1 | 16 3 4 4 | 184 171 | (-) 17007 | -0.011921 |
| 1 1 1 1 | 18 3 4 4 | 186 171 | (-) 17376 | 0.008209 |
| 1 1 1 1 | 22 3 4 4 | 190 171 | (-) 18126 | 0.009043 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (+) 25369 | -0.012806 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | -0.014899 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | (+) 25594 | 0.021661 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | 0.025194 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | -0.023719 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | -0.026129 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | (+) 26047 | 0.024791 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | (-) 26047 | 0.028106 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | (+) 26734 | -0.026284 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | (-) 26734 | -0.028953 |
| 2 1 2 1 | 8 1 1 4 | 232 169 | (+) 26965 | 0.013120 |
| 2 1 2 1 | 8 1 1 4 | 232 169 | (-) 26965 | 0.014257 |
| 2 1 2 1 | 9 1 1 4 | 233 169 | (+) 27197 | 0.007988 |
| 2 1 2 1 | 9 1 1 4 | 233 169 | (-) 27197 | 0.008161 |
| 2 1 2 1 | 10 1 1 4 | 234 169 | (+) 27430 | 0.016574 |
| 2 1 2 1 | 10 1 1 4 | 234 169 | (-) 27430 | 0.017688 |
| 2 1 2 1 | 13 1 1 4 | 237 169 | (+) 28135 | 0.009498 |
| 2 1 2 1 | 13 1 1 4 | 237 169 | (-) 28135 | 0.010071 |
| 2 1 2 1 | 15 1 1 4 | 239 169 | (+) 28610 | 0.010890 |
| 2 1 2 1 | 15 1 1 4 | 239 169 | (-) 28610 | 0.012410 |
| 2 1 2 1 | 17 1 1 4 | 241 169 | (+) 29089 | -0.007578 |
| 2 1 2 1 | 17 1 1 4 | 241 169 | (-) 29089 | -0.007273 |
| 2 1 2 1 | 18 1 1 4 | 242 169 | (+) 29330 | 0.007244 |
| 2 1 2 1 | 18 1 1 4 | 242 169 | (-) 29330 | 0.008162 |
| 2 1 2 1 | 1 3 1 4 | 225 171 | (-) 25371 | 0.008311 |
| 2 1 2 1 | 2 3 1 4 | 226 171 | (+) 25596 | -0.011884 |
| 2 1 2 1 | 2 3 1 4 | 226 171 | (-) 25596 | -0.014673 |
| 2 1 2 1 | 3 3 1 4 | 227 171 | (+) 25822 | 0.012767 |
| 2 1 2 1 | 3 3 1 4 | 227 171 | (-) 25822 | 0.014273 |
| 2 1 2 1 | 4 3 1 4 | 228 171 | (+) 26049 | -0.014601 |
| 2 1 2 1 | 4 3 1 4 | 228 171 | (-) 26049 | -0.017181 |
| 2 1 2 1 | 7 3 1 4 | 231 171 | (+) 26736 | 0.014680 |
| 2 1 2 1 | 7 3 1 4 | 231 171 | (-) 26736 | 0.016283 |
| 2 1 2 1 | 8 3 1 4 | 232 171 | (+) 26967 | -0.008553 |
| 2 1 2 1 | 8 3 1 4 | 232 171 | (-) 26967 | -0.009350 |
| 2 1 2 1 | 10 3 1 4 | 234 171 | (+) 27432 | -0.009790 |
| 2 1 2 1 | 10 3 1 4 | 234 171 | (-) 27432 | -0.010426 |
| 2 1 2 1 | 15 3 1 4 | 239 171 | (-) 28612 | -0.007371 |
| 2 1 2 1 | 4 6 1 4 | 228 174 | (-) 26052 | -0.007357 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (+) 32809 | -0.012806 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | -0.014899 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | (+) 33065 | 0.021661 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | 0.025194 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | -0.023719 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | -0.026129 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | (+) 33580 | 0.024791 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | (-) 33580 | 0.028106 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | (+) 34360 | -0.026284 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | (-) 34360 | -0.028953 |
| 3 1 3 1 | 8 1 1 4 | 263 169 | (+) 34622 | 0.013120 |
| 3 1 3 1 | 8 1 1 4 | 263 169 | (-) 34622 | 0.014257 |
| 3 1 3 1 | 9 1 1 4 | 264 169 | (+) 34885 | 0.007988 |
| 3 1 3 1 | 9 1 1 4 | 264 169 | (-) 34885 | 0.008161 |
| 3 1 3 1 | 10 1 1 4 | 265 169 | (+) 35149 | 0.016574 |
| 3 1 3 1 | 10 1 1 4 | 265 169 | (-) 35149 | 0.017688 |
| 3 1 3 1 | 13 1 1 4 | 268 169 | (+) 35947 | 0.009498 |
| 3 1 3 1 | 13 1 1 4 | 268 169 | (-) 35947 | 0.010071 |
| 3 1 3 1 | 15 1 1 4 | 270 169 | (+) 36484 | 0.010890 |
| 3 1 3 1 | 15 1 1 4 | 270 169 | (-) 36484 | 0.012410 |
| 3 1 3 1 | 17 1 1 4 | 272 169 | (+) 37025 | -0.007578 |
| 3 1 3 1 | 17 1 1 4 | 272 169 | (-) 37025 | -0.007273 |
| 3 1 3 1 | 18 1 1 4 | 273 169 | (+) 37297 | 0.007244 |
| 3 1 3 1 | 18 1 1 4 | 273 169 | (-) 37297 | 0.008162 |
| 3 1 3 1 | 1 3 1 4 | 256 171 | (-) 32811 | 0.008311 |
| 3 1 3 1 | 2 3 1 4 | 257 171 | (+) 33067 | -0.011884 |
| 3 1 3 1 | 2 3 1 4 | 257 171 | (-) 33067 | -0.014673 |
| 3 1 3 1 | 3 3 1 4 | 258 171 | (+) 33324 | 0.012767 |
| 3 1 3 1 | 3 3 1 4 | 258 171 | (-) 33324 | 0.014273 |
| 3 1 3 1 | 4 3 1 4 | 259 171 | (+) 33582 | -0.014601 |
| 3 1 3 1 | 4 3 1 4 | 259 171 | (-) 33582 | -0.017181 |
| 3 1 3 1 | 7 3 1 4 | 262 171 | (+) 34362 | 0.014680 |
| 3 1 3 1 | 7 3 1 4 | 262 171 | (-) 34362 | 0.016283 |
| 3 1 3 1 | 8 3 1 4 | 263 171 | (+) 34624 | -0.008553 |
| 3 1 3 1 | 8 3 1 4 | 263 171 | (-) 34624 | -0.009350 |
| 3 1 3 1 | 10 3 1 4 | 265 171 | (+) 35151 | -0.009790 |
| 3 1 3 1 | 10 3 1 4 | 265 171 | (-) 35151 | -0.010426 |
| 3 1 3 1 | 15 3 1 4 | 270 171 | (-) 36486 | -0.007371 |
| 3 1 3 1 | 4 6 1 4 | 259 174 | (-) 33585 | -0.007357 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9420
Printed all single excitations greater than 0.197016
Printed all double excitations greater than 0.006884
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7868 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0547 %
Double Excitation Contribution (+/-): 1.1023 % / 1.8429 %
||T1||/||T2|| : 5.7405
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 4 | 170 | | -0.833682 |
| 1 1 | 4 4 | 172 | | 0.338035 |
| 1 1 | 7 4 | 175 | | -0.237829 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 2 4 3 | 176 114 | (+) 15514 | -0.007355 |
| 1 1 1 1 | 14 2 4 3 | 182 114 | (+) 16585 | -0.009861 |
| 1 1 1 1 | 24 2 4 3 | 192 114 | (+) 18450 | -0.007776 |
| 1 1 1 1 | 25 2 4 3 | 193 114 | (+) 18642 | -0.007589 |
| 1 1 1 1 | 2 7 4 3 | 170 119 | (-) 14484 | -0.007919 |
| 1 1 1 1 | 2 8 4 3 | 170 120 | (-) 14485 | -0.009833 |
| 1 1 1 1 | 2 13 4 3 | 170 125 | (-) 14490 | -0.008757 |
| 1 1 1 1 | 2 14 4 3 | 170 126 | (-) 14491 | -0.011925 |
| 1 1 1 1 | 2 24 4 3 | 170 136 | (-) 14501 | -0.012146 |
| 1 1 1 1 | 2 31 4 3 | 170 143 | (-) 14508 | -0.008136 |
| 1 1 1 1 | 6 2 4 4 | 174 170 | (-) 15221 | 0.009687 |
| 1 1 1 1 | 7 2 4 4 | 175 170 | (-) 15395 | 0.025742 |
| 1 1 1 1 | 8 2 4 4 | 176 170 | (-) 15570 | -0.008195 |
| 1 1 1 1 | 10 2 4 4 | 178 170 | (-) 15923 | 0.017411 |
| 1 1 1 1 | 13 2 4 4 | 181 170 | (-) 16460 | 0.025591 |
| 1 1 1 1 | 15 2 4 4 | 183 170 | (-) 16823 | 0.006939 |
| 1 1 1 1 | 16 2 4 4 | 184 170 | (-) 17006 | -0.021199 |
| 1 1 1 1 | 18 2 4 4 | 186 170 | (-) 17375 | 0.018213 |
| 1 1 1 1 | 22 2 4 4 | 190 170 | (-) 18125 | 0.013833 |
| 1 1 1 1 | 23 2 4 4 | 191 170 | (-) 18315 | -0.007918 |
| 1 1 1 1 | 25 2 4 4 | 193 170 | (-) 18698 | -0.007292 |
| 1 1 1 1 | 28 2 4 4 | 196 170 | (-) 19280 | -0.009429 |
| 1 1 1 1 | 30 2 4 4 | 198 170 | (-) 19673 | -0.011170 |
| 1 1 1 1 | 7 4 4 4 | 175 172 | (-) 15397 | -0.009279 |
| 1 1 1 1 | 13 4 4 4 | 181 172 | (-) 16462 | -0.009445 |
| 1 1 1 1 | 16 4 4 4 | 184 172 | (-) 17008 | 0.008053 |
| 2 1 2 1 | 1 2 1 4 | 225 170 | (+) 25370 | 0.014752 |
| 2 1 2 1 | 1 2 1 4 | 225 170 | (-) 25370 | 0.014789 |
| 2 1 2 1 | 2 2 1 4 | 226 170 | (+) 25595 | -0.023208 |
| 2 1 2 1 | 2 2 1 4 | 226 170 | (-) 25595 | -0.024472 |
| 2 1 2 1 | 3 2 1 4 | 227 170 | (+) 25821 | 0.026403 |
| 2 1 2 1 | 3 2 1 4 | 227 170 | (-) 25821 | 0.029160 |
| 2 1 2 1 | 4 2 1 4 | 228 170 | (+) 26048 | -0.024214 |
| 2 1 2 1 | 4 2 1 4 | 228 170 | (-) 26048 | -0.026318 |
| 2 1 2 1 | 7 2 1 4 | 231 170 | (+) 26735 | 0.029002 |
| 2 1 2 1 | 7 2 1 4 | 231 170 | (-) 26735 | 0.032023 |
| 2 1 2 1 | 8 2 1 4 | 232 170 | (+) 26966 | -0.011219 |
| 2 1 2 1 | 8 2 1 4 | 232 170 | (-) 26966 | -0.012262 |
| 2 1 2 1 | 9 2 1 4 | 233 170 | (+) 27198 | -0.010517 |
| 2 1 2 1 | 9 2 1 4 | 233 170 | (-) 27198 | -0.010623 |
| 2 1 2 1 | 10 2 1 4 | 234 170 | (+) 27431 | -0.017271 |
| 2 1 2 1 | 10 2 1 4 | 234 170 | (-) 27431 | -0.018565 |
| 2 1 2 1 | 13 2 1 4 | 237 170 | (+) 28136 | -0.009792 |
| 2 1 2 1 | 13 2 1 4 | 237 170 | (-) 28136 | -0.010459 |
| 2 1 2 1 | 15 2 1 4 | 239 170 | (+) 28611 | -0.011147 |
| 2 1 2 1 | 15 2 1 4 | 239 170 | (-) 28611 | -0.012849 |
| 2 1 2 1 | 17 2 1 4 | 241 170 | (+) 29090 | 0.008560 |
| 2 1 2 1 | 17 2 1 4 | 241 170 | (-) 29090 | 0.008166 |
| 2 1 2 1 | 18 2 1 4 | 242 170 | (+) 29331 | -0.007343 |
| 2 1 2 1 | 18 2 1 4 | 242 170 | (-) 29331 | -0.008389 |
| 2 1 2 1 | 2 4 1 4 | 226 172 | (+) 25597 | 0.008470 |
| 2 1 2 1 | 2 4 1 4 | 226 172 | (-) 25597 | 0.009693 |
| 2 1 2 1 | 3 4 1 4 | 227 172 | (+) 25823 | -0.007958 |
| 2 1 2 1 | 3 4 1 4 | 227 172 | (-) 25823 | -0.010445 |
| 2 1 2 1 | 4 4 1 4 | 228 172 | (+) 26050 | 0.009735 |
| 2 1 2 1 | 4 4 1 4 | 228 172 | (-) 26050 | 0.010646 |
| 2 1 2 1 | 7 4 1 4 | 231 172 | (+) 26737 | -0.010332 |
| 2 1 2 1 | 7 4 1 4 | 231 172 | (-) 26737 | -0.011975 |
| 2 1 2 1 | 10 4 1 4 | 234 172 | (-) 27433 | 0.007084 |
| 2 1 2 1 | 7 7 1 4 | 231 175 | (-) 26740 | 0.007700 |
| 3 1 3 1 | 1 2 1 4 | 256 170 | (+) 32810 | 0.014752 |
| 3 1 3 1 | 1 2 1 4 | 256 170 | (-) 32810 | 0.014789 |
| 3 1 3 1 | 2 2 1 4 | 257 170 | (+) 33066 | -0.023208 |
| 3 1 3 1 | 2 2 1 4 | 257 170 | (-) 33066 | -0.024472 |
| 3 1 3 1 | 3 2 1 4 | 258 170 | (+) 33323 | 0.026403 |
| 3 1 3 1 | 3 2 1 4 | 258 170 | (-) 33323 | 0.029160 |
| 3 1 3 1 | 4 2 1 4 | 259 170 | (+) 33581 | -0.024214 |
| 3 1 3 1 | 4 2 1 4 | 259 170 | (-) 33581 | -0.026318 |
| 3 1 3 1 | 7 2 1 4 | 262 170 | (+) 34361 | 0.029002 |
| 3 1 3 1 | 7 2 1 4 | 262 170 | (-) 34361 | 0.032023 |
| 3 1 3 1 | 8 2 1 4 | 263 170 | (+) 34623 | -0.011219 |
| 3 1 3 1 | 8 2 1 4 | 263 170 | (-) 34623 | -0.012262 |
| 3 1 3 1 | 9 2 1 4 | 264 170 | (+) 34886 | -0.010517 |
| 3 1 3 1 | 9 2 1 4 | 264 170 | (-) 34886 | -0.010623 |
| 3 1 3 1 | 10 2 1 4 | 265 170 | (+) 35150 | -0.017271 |
| 3 1 3 1 | 10 2 1 4 | 265 170 | (-) 35150 | -0.018565 |
| 3 1 3 1 | 13 2 1 4 | 268 170 | (+) 35948 | -0.009792 |
| 3 1 3 1 | 13 2 1 4 | 268 170 | (-) 35948 | -0.010459 |
| 3 1 3 1 | 15 2 1 4 | 270 170 | (+) 36485 | -0.011147 |
| 3 1 3 1 | 15 2 1 4 | 270 170 | (-) 36485 | -0.012849 |
| 3 1 3 1 | 17 2 1 4 | 272 170 | (+) 37026 | 0.008560 |
| 3 1 3 1 | 17 2 1 4 | 272 170 | (-) 37026 | 0.008166 |
| 3 1 3 1 | 18 2 1 4 | 273 170 | (+) 37298 | -0.007343 |
| 3 1 3 1 | 18 2 1 4 | 273 170 | (-) 37298 | -0.008389 |
| 3 1 3 1 | 2 4 1 4 | 257 172 | (+) 33068 | 0.008470 |
| 3 1 3 1 | 2 4 1 4 | 257 172 | (-) 33068 | 0.009693 |
| 3 1 3 1 | 3 4 1 4 | 258 172 | (+) 33325 | -0.007958 |
| 3 1 3 1 | 3 4 1 4 | 258 172 | (-) 33325 | -0.010445 |
| 3 1 3 1 | 4 4 1 4 | 259 172 | (+) 33583 | 0.009735 |
| 3 1 3 1 | 4 4 1 4 | 259 172 | (-) 33583 | 0.010646 |
| 3 1 3 1 | 7 4 1 4 | 262 172 | (+) 34363 | -0.010332 |
| 3 1 3 1 | 7 4 1 4 | 262 172 | (-) 34363 | -0.011975 |
| 3 1 3 1 | 10 4 1 4 | 265 172 | (-) 35152 | 0.007084 |
| 3 1 3 1 | 7 7 1 4 | 262 175 | (-) 34366 | 0.007700 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9425
Printed all single excitations greater than 0.197033
Printed all double excitations greater than 0.006865
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9348 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6605 %
Double Excitation Contribution (+/-): 0.9022 % / 1.4372 %
||T1||/||T2|| : 6.4610
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 | 225 | | 0.546103 |
| 2 2 | 2 1 | 226 | | -0.352207 |
| 3 3 | 1 1 | 256 | | 0.546103 |
| 3 3 | 2 1 | 257 | | -0.352207 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 14 1 3 | 225 126 | (+) 25326 | -0.006276 |
| 2 1 2 1 | 1 14 1 3 | 225 126 | (-) 25326 | 0.007289 |
| 2 1 2 1 | 1 24 1 3 | 225 136 | (-) 25336 | 0.006326 |
| 2 1 2 1 | 1 2 1 4 | 225 170 | (-) 25370 | 0.007664 |
| 2 1 2 1 | 2 2 1 4 | 226 170 | (-) 25595 | -0.007063 |
| 2 1 2 1 | 3 2 1 4 | 227 170 | (-) 25821 | 0.006686 |
| 2 1 2 1 | 7 2 1 4 | 231 170 | (-) 26735 | 0.006195 |
| 2 1 2 1 | 1 7 1 4 | 225 175 | (+) 25375 | -0.013188 |
| 2 1 2 1 | 1 7 1 4 | 225 175 | (-) 25375 | 0.015074 |
| 2 1 2 1 | 2 7 1 4 | 226 175 | (+) 25600 | 0.006572 |
| 2 1 2 1 | 2 7 1 4 | 226 175 | (-) 25600 | -0.008309 |
| 2 1 2 1 | 1 10 1 4 | 225 178 | (+) 25378 | -0.008619 |
| 2 1 2 1 | 1 10 1 4 | 225 178 | (-) 25378 | 0.009127 |
| 2 1 2 1 | 1 13 1 4 | 225 181 | (+) 25381 | -0.012446 |
| 2 1 2 1 | 1 13 1 4 | 225 181 | (-) 25381 | 0.013101 |
| 2 1 2 1 | 2 13 1 4 | 226 181 | (+) 25606 | 0.007207 |
| 2 1 2 1 | 2 13 1 4 | 226 181 | (-) 25606 | -0.007423 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | 0.010703 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | -0.011248 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | -0.006495 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | 0.006702 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | -0.008902 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | 0.009566 |
| 2 1 2 1 | 1 22 1 4 | 225 190 | (+) 25390 | -0.006967 |
| 2 1 2 1 | 1 22 1 4 | 225 190 | (-) 25390 | 0.007293 |
| 2 1 2 1 | 1 30 1 4 | 225 198 | (-) 25398 | -0.006489 |
| 3 1 3 1 | 1 14 1 3 | 256 126 | (+) 32766 | -0.006276 |
| 3 1 3 1 | 1 14 1 3 | 256 126 | (-) 32766 | 0.007289 |
| 3 1 3 1 | 1 24 1 3 | 256 136 | (-) 32776 | 0.006326 |
| 3 1 3 1 | 1 2 1 4 | 256 170 | (-) 32810 | 0.007664 |
| 3 1 3 1 | 2 2 1 4 | 257 170 | (-) 33066 | -0.007063 |
| 3 1 3 1 | 3 2 1 4 | 258 170 | (-) 33323 | 0.006686 |
| 3 1 3 1 | 7 2 1 4 | 262 170 | (-) 34361 | 0.006195 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | (+) 32815 | -0.013188 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | (-) 32815 | 0.015074 |
| 3 1 3 1 | 2 7 1 4 | 257 175 | (+) 33071 | 0.006572 |
| 3 1 3 1 | 2 7 1 4 | 257 175 | (-) 33071 | -0.008309 |
| 3 1 3 1 | 1 10 1 4 | 256 178 | (+) 32818 | -0.008619 |
| 3 1 3 1 | 1 10 1 4 | 256 178 | (-) 32818 | 0.009127 |
| 3 1 3 1 | 1 13 1 4 | 256 181 | (+) 32821 | -0.012446 |
| 3 1 3 1 | 1 13 1 4 | 256 181 | (-) 32821 | 0.013101 |
| 3 1 3 1 | 2 13 1 4 | 257 181 | (+) 33077 | 0.007207 |
| 3 1 3 1 | 2 13 1 4 | 257 181 | (-) 33077 | -0.007423 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | 0.010703 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | -0.011248 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | -0.006495 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | 0.006702 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | -0.008902 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | 0.009566 |
| 3 1 3 1 | 1 22 1 4 | 256 190 | (+) 32830 | -0.006967 |
| 3 1 3 1 | 1 22 1 4 | 256 190 | (-) 32830 | 0.007293 |
| 3 1 3 1 | 1 30 1 4 | 256 198 | (-) 32838 | -0.006489 |
| 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | 0.012327 |
| 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | -0.018859 |
| 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | 0.018625 |
| 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | -0.022097 |
| 2 2 2 2 | 8 1 1 1 | 232 225 | (-) 27021 | 0.009684 |
| 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | 0.008032 |
| 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | 0.013349 |
| 2 2 2 2 | 13 1 1 1 | 237 225 | (-) 28191 | 0.007449 |
| 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | 0.007975 |
| 2 2 2 2 | 17 1 1 1 | 241 225 | (-) 29145 | -0.006539 |
| 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | 0.008209 |
| 2 2 2 2 | 4 2 1 1 | 228 226 | (-) 26104 | -0.009684 |
| 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | 0.012755 |
| 2 2 2 2 | 8 2 1 1 | 232 226 | (-) 27022 | -0.006485 |
| 2 2 2 2 | 10 2 1 1 | 234 226 | (-) 27487 | -0.008356 |
| 3 2 3 2 | 1 1 1 1 | 256 225 | (+) 32865 | -0.018602 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | (+) 33121 | 0.020162 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | (-) 33121 | 0.010690 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | -0.018294 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | -0.016388 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | 0.017164 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | 0.016076 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | -0.017728 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | -0.019260 |
| 3 2 3 2 | 8 1 1 1 | 263 225 | (+) 34678 | 0.007574 |
| 3 2 3 2 | 8 1 1 1 | 263 225 | (-) 34678 | 0.008278 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | (+) 34941 | 0.006198 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | 0.006871 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | (+) 35205 | 0.010368 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | (-) 35205 | 0.011627 |
| 3 2 3 2 | 13 1 1 1 | 268 225 | (-) 36003 | 0.006529 |
| 3 2 3 2 | 15 1 1 1 | 270 225 | (+) 36540 | 0.006570 |
| 3 2 3 2 | 15 1 1 1 | 270 225 | (-) 36540 | 0.007253 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | (+) 32866 | 0.020162 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | (-) 32866 | -0.010690 |
| 3 2 3 2 | 2 2 1 1 | 257 226 | (+) 33122 | -0.017592 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | 0.011471 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | 0.007111 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | (+) 33637 | -0.012305 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | (-) 33637 | -0.008323 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | 0.009859 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | 0.011002 |
| 3 2 3 2 | 10 2 1 1 | 265 226 | (-) 35206 | -0.007233 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | -0.018294 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | 0.016388 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | 0.011471 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | -0.007111 |
| 3 2 3 2 | 3 3 1 1 | 258 227 | (+) 33380 | -0.006600 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | 0.017164 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | -0.016076 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | (+) 33124 | -0.012305 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | (-) 33124 | 0.008323 |
| 3 2 3 2 | 4 4 1 1 | 259 228 | (+) 33639 | -0.006313 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | -0.017728 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | 0.019260 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | 0.009859 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | -0.011002 |
| 3 2 3 2 | 1 8 1 1 | 256 232 | (+) 32872 | 0.007574 |
| 3 2 3 2 | 1 8 1 1 | 256 232 | (-) 32872 | -0.008278 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | (+) 32873 | 0.006198 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | -0.006871 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | (+) 32874 | 0.010368 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | (-) 32874 | -0.011627 |
| 3 2 3 2 | 2 10 1 1 | 257 234 | (-) 33130 | 0.007233 |
| 3 2 3 2 | 1 13 1 1 | 256 237 | (-) 32877 | -0.006529 |
| 3 2 3 2 | 1 15 1 1 | 256 239 | (+) 32879 | 0.006570 |
| 3 2 3 2 | 1 15 1 1 | 256 239 | (-) 32879 | -0.007253 |
| 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | 0.012327 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | -0.018859 |
| 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | 0.018625 |
| 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | -0.022097 |
| 3 3 3 3 | 8 1 1 1 | 263 256 | (-) 34709 | 0.009684 |
| 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | 0.008032 |
| 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | 0.013349 |
| 3 3 3 3 | 13 1 1 1 | 268 256 | (-) 36034 | 0.007449 |
| 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | 0.007975 |
| 3 3 3 3 | 17 1 1 1 | 272 256 | (-) 37112 | -0.006539 |
| 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | 0.008209 |
| 3 3 3 3 | 4 2 1 1 | 259 257 | (-) 33668 | -0.009684 |
| 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | 0.012755 |
| 3 3 3 3 | 8 2 1 1 | 263 257 | (-) 34710 | -0.006485 |
| 3 3 3 3 | 10 2 1 1 | 265 257 | (-) 35237 | -0.008356 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9280
Printed all single excitations greater than 0.197647
Printed all double excitations greater than 0.006118
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 80948
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.125
Start vector guessed from diagonal
... selected element no. 94
Start vector guessed from diagonal
... selected element no.126
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2657056636 7.2302189001
2 0.3151515210 8.5757091226
3 0.3455439457 9.4027290679
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.031426214072610
@@ 2 2 -106.981980356700802
@@ 2 3 -106.951587932012316
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2302 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8270 %
Double Excitation Contribution : 7.1730 %
||T1||/||T2|| : 3.5974
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 | 125 | | 0.782512 |
| 1 2 | 3 1 | 127 | | -0.466642 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 15 1 4 | 18 183 | 35690 | 0.058039 |
| 2 1 1 1 | 19 15 1 4 | 19 183 | 35691 | -0.057895 |
| 2 1 1 1 | 20 15 1 4 | 20 183 | 35692 | 0.062983 |
| 2 1 1 1 | 23 15 1 4 | 23 183 | 35695 | -0.061260 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9190
Printed all single excitations greater than 0.192694
Printed all double excitations greater than 0.053565
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5757 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5715 %
Double Excitation Contribution : 7.4285 %
||T1||/||T2|| : 3.5301
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.814686 |
| 2 1 | 2 4 | 95 | | -0.455850 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 26 1 3 | 4 138 | 26856 | -0.056672 |
| 2 1 1 1 | 5 26 1 3 | 5 138 | 26857 | 0.054784 |
| 2 1 1 1 | 8 26 1 3 | 8 138 | 26860 | -0.061667 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | 26825 | -0.057821 |
| 1 1 2 1 | 46 25 1 3 | 170 137 | 26826 | 0.055714 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | 26829 | -0.062247 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9444
Printed all single excitations greater than 0.192428
Printed all double excitations greater than 0.054511
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4027 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8798 %
Double Excitation Contribution : 7.1202 %
||T1||/||T2|| : 3.6117
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 | 126 | | 0.838646 |
| 1 2 | 4 1 | 128 | | -0.339934 |
| 1 2 | 7 1 | 131 | | 0.208812 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 15 16 4 4 | 108 184 | 35976 | 0.055931 |
| 2 1 1 1 | 16 16 4 4 | 109 184 | 35977 | -0.067872 |
| 2 1 1 1 | 17 16 4 4 | 110 184 | 35978 | 0.058755 |
| 2 1 1 1 | 20 16 4 4 | 113 184 | 35981 | -0.069697 |
| 1 1 2 1 | 16 16 1 4 | 140 184 | 36008 | -0.057683 |
| 1 1 2 1 | 20 16 1 4 | 144 184 | 36012 | -0.060840 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9410
Printed all single excitations greater than 0.192748
Printed all double excitations greater than 0.053367
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 161700
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.125
Start vector guessed from diagonal
... selected element no. 94
Start vector guessed from diagonal
... selected element no.126
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2648234248 7.2062119609
2 0.3140916486 8.5468685272
3 0.3437750138 9.3545939826
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.032308452880983
@@ 2 2 -106.983040229112007
@@ 2 3 -106.953356863901931
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2062 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4602 %
Double Excitation Contribution (+/-): 0.7961 % / 1.7437 %
||T1||/||T2|| : 6.1947
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 | 125 | | 0.794060 |
| 1 2 | 3 1 | 127 | | -0.476626 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 14 4 4 | 107 182 | (-) 35583 | 0.006811 |
| 2 1 1 1 | 15 14 4 4 | 108 182 | (-) 35584 | 0.008726 |
| 2 1 1 1 | 20 14 4 4 | 113 182 | (-) 35589 | 0.006679 |
| 2 1 1 1 | 21 14 4 4 | 114 182 | (-) 35590 | 0.010799 |
| 2 1 1 1 | 31 14 4 4 | 124 182 | (-) 35600 | 0.009196 |
| 2 1 1 1 | 17 15 1 4 | 17 183 | (-) 35689 | 0.015585 |
| 2 1 1 1 | 18 15 1 4 | 18 183 | (-) 35690 | -0.026119 |
| 2 1 1 1 | 19 15 1 4 | 19 183 | (-) 35691 | 0.028569 |
| 2 1 1 1 | 20 15 1 4 | 20 183 | (-) 35692 | -0.029542 |
| 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | 0.030792 |
| 2 1 1 1 | 24 15 1 4 | 24 183 | (-) 35696 | -0.015463 |
| 2 1 1 1 | 25 15 1 4 | 25 183 | (-) 35697 | -0.010636 |
| 2 1 1 1 | 26 15 1 4 | 26 183 | (-) 35698 | -0.019141 |
| 2 1 1 1 | 29 15 1 4 | 29 183 | (-) 35701 | -0.010724 |
| 2 1 1 1 | 31 15 1 4 | 31 183 | (-) 35703 | -0.011457 |
| 2 1 1 1 | 2 15 2 4 | 33 183 | (-) 35705 | 0.009141 |
| 2 1 1 1 | 3 15 2 4 | 34 183 | (-) 35706 | -0.006546 |
| 2 1 1 1 | 17 15 2 4 | 48 183 | (+) 35720 | -0.012529 |
| 2 1 1 1 | 17 15 2 4 | 48 183 | (-) 35720 | 0.014514 |
| 2 1 1 1 | 18 15 2 4 | 49 183 | (+) 35721 | 0.021094 |
| 2 1 1 1 | 18 15 2 4 | 49 183 | (-) 35721 | -0.024389 |
| 2 1 1 1 | 19 15 2 4 | 50 183 | (+) 35722 | -0.022995 |
| 2 1 1 1 | 19 15 2 4 | 50 183 | (-) 35722 | 0.025232 |
| 2 1 1 1 | 20 15 2 4 | 51 183 | (+) 35723 | 0.023935 |
| 2 1 1 1 | 20 15 2 4 | 51 183 | (-) 35723 | -0.026976 |
| 2 1 1 1 | 23 15 2 4 | 54 183 | (+) 35726 | -0.025080 |
| 2 1 1 1 | 23 15 2 4 | 54 183 | (-) 35726 | 0.027115 |
| 2 1 1 1 | 24 15 2 4 | 55 183 | (+) 35727 | 0.012468 |
| 2 1 1 1 | 24 15 2 4 | 55 183 | (-) 35727 | -0.013625 |
| 2 1 1 1 | 25 15 2 4 | 56 183 | (+) 35728 | 0.008111 |
| 2 1 1 1 | 25 15 2 4 | 56 183 | (-) 35728 | -0.009017 |
| 2 1 1 1 | 26 15 2 4 | 57 183 | (+) 35729 | 0.015574 |
| 2 1 1 1 | 26 15 2 4 | 57 183 | (-) 35729 | -0.016740 |
| 2 1 1 1 | 29 15 2 4 | 60 183 | (+) 35732 | 0.008826 |
| 2 1 1 1 | 29 15 2 4 | 60 183 | (-) 35732 | -0.009431 |
| 2 1 1 1 | 31 15 2 4 | 62 183 | (+) 35734 | 0.010031 |
| 2 1 1 1 | 31 15 2 4 | 62 183 | (-) 35734 | -0.010468 |
| 2 1 1 1 | 2 15 3 4 | 64 183 | (+) 35736 | -0.007448 |
| 2 1 1 1 | 2 15 3 4 | 64 183 | (-) 35736 | 0.007992 |
| 2 1 1 1 | 3 15 3 4 | 65 183 | (-) 35737 | -0.006399 |
| 2 1 1 1 | 20 16 4 4 | 113 184 | (-) 35981 | 0.006864 |
| 2 1 1 1 | 5 17 4 4 | 98 185 | (-) 36162 | -0.006384 |
| 2 1 1 1 | 1 18 1 4 | 1 186 | (-) 36261 | -0.008183 |
| 2 1 1 1 | 2 18 1 4 | 2 186 | (-) 36262 | 0.014264 |
| 2 1 1 1 | 3 18 1 4 | 3 186 | (-) 36263 | -0.015352 |
| 2 1 1 1 | 4 18 1 4 | 4 186 | (-) 36264 | 0.017202 |
| 2 1 1 1 | 7 18 1 4 | 7 186 | (-) 36267 | -0.017132 |
| 2 1 1 1 | 8 18 1 4 | 8 186 | (-) 36268 | 0.009875 |
| 2 1 1 1 | 10 18 1 4 | 10 186 | (-) 36270 | 0.011215 |
| 2 1 1 1 | 15 18 1 4 | 15 186 | (-) 36275 | 0.006798 |
| 2 1 1 1 | 1 18 2 4 | 32 186 | (+) 36292 | 0.006478 |
| 2 1 1 1 | 1 18 2 4 | 32 186 | (-) 36292 | -0.008006 |
| 2 1 1 1 | 2 18 2 4 | 33 186 | (+) 36293 | -0.011443 |
| 2 1 1 1 | 2 18 2 4 | 33 186 | (-) 36293 | 0.014097 |
| 2 1 1 1 | 3 18 2 4 | 34 186 | (+) 36294 | 0.012205 |
| 2 1 1 1 | 3 18 2 4 | 34 186 | (-) 36294 | -0.013613 |
| 2 1 1 1 | 4 18 2 4 | 35 186 | (+) 36295 | -0.014014 |
| 2 1 1 1 | 4 18 2 4 | 35 186 | (-) 36295 | 0.016441 |
| 2 1 1 1 | 7 18 2 4 | 38 186 | (+) 36298 | 0.013851 |
| 2 1 1 1 | 7 18 2 4 | 38 186 | (-) 36298 | -0.015085 |
| 2 1 1 1 | 8 18 2 4 | 39 186 | (+) 36299 | -0.008147 |
| 2 1 1 1 | 8 18 2 4 | 39 186 | (-) 36299 | 0.008966 |
| 2 1 1 1 | 10 18 2 4 | 41 186 | (+) 36301 | -0.009140 |
| 2 1 1 1 | 10 18 2 4 | 41 186 | (-) 36301 | 0.009809 |
| 2 1 1 1 | 19 22 1 4 | 19 190 | (+) 37063 | 0.007199 |
| 2 1 1 1 | 16 22 3 4 | 78 190 | (-) 37122 | 0.006460 |
| 2 1 1 1 | 16 22 4 4 | 109 190 | (-) 37153 | 0.007099 |
| 2 1 1 1 | 16 23 4 4 | 109 191 | (+) 37349 | 0.018097 |
| 2 1 1 1 | 18 23 4 4 | 111 191 | (+) 37351 | -0.009498 |
| 2 1 1 1 | 3 25 1 4 | 3 193 | (+) 37635 | -0.007136 |
| 2 1 1 1 | 30 32 2 4 | 61 200 | (+) 39065 | 0.017561 |
| 2 1 1 1 | 1 32 3 4 | 63 200 | (+) 39067 | -0.009891 |
| 2 1 1 1 | 2 33 4 4 | 95 201 | (+) 39295 | 0.009180 |
| 2 1 1 1 | 26 39 4 4 | 119 207 | (+) 40495 | 0.011883 |
| 2 1 1 1 | 25 45 3 4 | 87 213 | (+) 41639 | 0.010942 |
| 2 1 1 1 | 27 45 3 4 | 89 213 | (+) 41641 | -0.006944 |
| 2 1 1 1 | 15 48 1 4 | 15 216 | (+) 42155 | 0.008764 |
| 2 1 1 1 | 8 54 2 4 | 39 222 | (+) 43355 | -0.007307 |
| 2 1 1 1 | 11 55 3 4 | 73 223 | (-) 43585 | 0.006883 |
| 1 1 2 1 | 1 14 1 4 | 125 182 | (-) 35601 | 0.006879 |
| 1 1 2 1 | 38 14 1 4 | 162 182 | (-) 35638 | 0.006879 |
| 1 1 2 1 | 39 14 1 4 | 163 182 | (-) 35639 | 0.020136 |
| 1 1 2 1 | 40 14 1 4 | 164 182 | (-) 35640 | -0.008058 |
| 1 1 2 1 | 42 14 1 4 | 166 182 | (-) 35642 | 0.012234 |
| 1 1 2 1 | 45 14 1 4 | 169 182 | (-) 35645 | 0.018918 |
| 1 1 2 1 | 48 14 1 4 | 172 182 | (-) 35648 | -0.016758 |
| 1 1 2 1 | 50 14 1 4 | 174 182 | (-) 35650 | 0.012807 |
| 1 1 2 1 | 54 14 1 4 | 178 182 | (-) 35654 | 0.011475 |
| 1 1 2 1 | 23 17 1 4 | 147 185 | (-) 36211 | -0.010729 |
| 1 1 2 1 | 29 17 1 4 | 153 185 | (-) 36217 | -0.010761 |
| 1 1 2 1 | 32 17 1 4 | 156 185 | (-) 36220 | 0.009907 |
| 1 1 2 1 | 34 17 1 4 | 158 185 | (-) 36222 | -0.006693 |
| 1 1 2 1 | 38 17 1 4 | 162 185 | (-) 36226 | -0.007260 |
| 1 1 2 1 | 19 24 1 4 | 143 192 | (+) 37579 | 0.007644 |
| 1 1 2 1 | 11 36 1 4 | 135 204 | (+) 39923 | -0.015695 |
| 1 1 2 1 | 13 36 1 4 | 137 204 | (+) 39925 | 0.009201 |
| 4 1 3 1 | 4 14 1 4 | 184 182 | (-) 35660 | -0.007570 |
| 4 1 3 1 | 6 14 1 4 | 186 182 | (-) 35662 | -0.009124 |
| 4 1 3 1 | 3 27 1 4 | 183 195 | (+) 38207 | 0.011469 |
| 2 2 1 2 | 23 1 1 1 | 23 225 | (+) 43927 | -0.008577 |
| 1 3 2 3 | 53 20 1 1 | 177 275 | (-) 53881 | -0.006883 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9367
Printed all single excitations greater than 0.197444
Printed all double excitations greater than 0.006375
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5469 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0857 %
Double Excitation Contribution (+/-): 1.0304 % / 1.8839 %
||T1||/||T2|| : 5.7718
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.825086 |
| 2 1 | 2 4 | 95 | | -0.474744 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 30 25 2 3 | 61 137 | (-) 26717 | 0.008041 |
| 2 1 1 1 | 31 25 2 3 | 62 137 | (+) 26718 | -0.007577 |
| 2 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | 0.009865 |
| 2 1 1 1 | 5 25 3 3 | 67 137 | (-) 26723 | 0.008535 |
| 2 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | -0.009832 |
| 2 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | 0.011868 |
| 2 1 1 1 | 16 25 3 3 | 78 137 | (+) 26734 | -0.007577 |
| 2 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | 0.011923 |
| 2 1 1 1 | 17 25 3 3 | 79 137 | (+) 26735 | -0.007576 |
| 2 1 1 1 | 23 25 3 3 | 85 137 | (-) 26741 | 0.007971 |
| 2 1 1 1 | 19 25 4 3 | 112 137 | (-) 26768 | 0.008395 |
| 2 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | 0.010172 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.026558 |
| 2 1 1 1 | 25 25 4 3 | 118 137 | (-) 26774 | -0.008340 |
| 2 1 1 1 | 27 25 4 3 | 120 137 | (-) 26776 | 0.016504 |
| 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.025158 |
| 2 1 1 1 | 2 26 1 3 | 2 138 | (+) 26854 | -0.014481 |
| 2 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.015842 |
| 2 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | 0.023577 |
| 2 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.025767 |
| 2 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | -0.026344 |
| 2 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | 0.028631 |
| 2 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | 0.025372 |
| 2 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | -0.027698 |
| 2 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.028487 |
| 2 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.031175 |
| 2 1 1 1 | 9 26 1 3 | 9 138 | (+) 26861 | 0.012249 |
| 2 1 1 1 | 9 26 1 3 | 9 138 | (-) 26861 | -0.013270 |
| 2 1 1 1 | 10 26 1 3 | 10 138 | (+) 26862 | 0.009359 |
| 2 1 1 1 | 10 26 1 3 | 10 138 | (-) 26862 | -0.009404 |
| 2 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | 0.017170 |
| 2 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | -0.018354 |
| 2 1 1 1 | 14 26 1 3 | 14 138 | (+) 26866 | 0.009761 |
| 2 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | -0.010379 |
| 2 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | 0.011170 |
| 2 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | -0.012804 |
| 2 1 1 1 | 18 26 1 3 | 18 138 | (+) 26870 | -0.008120 |
| 2 1 1 1 | 18 26 1 3 | 18 138 | (-) 26870 | 0.007754 |
| 2 1 1 1 | 19 26 1 3 | 19 138 | (+) 26871 | 0.007348 |
| 2 1 1 1 | 19 26 1 3 | 19 138 | (-) 26871 | -0.008351 |
| 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | -0.012823 |
| 2 1 1 1 | 14 27 1 3 | 14 139 | (-) 27062 | -0.007862 |
| 2 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.013054 |
| 2 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | 0.011347 |
| 2 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | -0.008309 |
| 2 1 1 1 | 26 27 1 3 | 26 139 | (-) 27074 | -0.008296 |
| 2 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | 0.013296 |
| 2 1 1 1 | 1 27 3 3 | 63 139 | (+) 27111 | 0.009967 |
| 2 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | -0.013901 |
| 2 1 1 1 | 2 27 3 3 | 64 139 | (+) 27112 | -0.011680 |
| 2 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | 0.015991 |
| 2 1 1 1 | 5 27 3 3 | 67 139 | (+) 27115 | 0.015201 |
| 2 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | -0.016032 |
| 2 1 1 1 | 6 27 3 3 | 68 139 | (+) 27116 | -0.007711 |
| 2 1 1 1 | 6 27 3 3 | 68 139 | (-) 27116 | 0.008207 |
| 2 1 1 1 | 8 27 3 3 | 70 139 | (+) 27118 | -0.009942 |
| 2 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | 0.009980 |
| 2 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | 0.006982 |
| 2 1 1 1 | 30 27 3 3 | 92 139 | (+) 27140 | 0.007123 |
| 2 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | -0.007971 |
| 2 1 1 1 | 31 27 3 3 | 93 139 | (+) 27141 | -0.012367 |
| 2 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | 0.013745 |
| 2 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | 0.012757 |
| 2 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | -0.014005 |
| 2 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | -0.014293 |
| 2 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | 0.015655 |
| 2 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | 0.014454 |
| 2 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | -0.015868 |
| 2 1 1 1 | 6 27 4 3 | 99 139 | (+) 27147 | -0.007631 |
| 2 1 1 1 | 6 27 4 3 | 99 139 | (-) 27147 | 0.008136 |
| 2 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | -0.009271 |
| 2 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | 0.009894 |
| 2 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | 0.006991 |
| 1 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | -0.020984 |
| 1 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | 0.016988 |
| 1 1 2 1 | 8 25 1 3 | 132 137 | (-) 26788 | 0.014277 |
| 1 1 2 1 | 9 25 1 3 | 133 137 | (-) 26789 | -0.008088 |
| 1 1 2 1 | 11 25 1 3 | 135 137 | (-) 26791 | -0.007876 |
| 1 1 2 1 | 14 25 1 3 | 138 137 | (-) 26794 | -0.009723 |
| 1 1 2 1 | 16 25 1 3 | 140 137 | (-) 26796 | -0.010613 |
| 1 1 2 1 | 43 25 1 3 | 167 137 | (-) 26823 | 0.014903 |
| 1 1 2 1 | 44 25 1 3 | 168 137 | (+) 26824 | 0.016534 |
| 1 1 2 1 | 44 25 1 3 | 168 137 | (-) 26824 | -0.025563 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | (+) 26825 | -0.024716 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | (-) 26825 | 0.028783 |
| 1 1 2 1 | 46 25 1 3 | 170 137 | (+) 26826 | 0.024152 |
| 1 1 2 1 | 46 25 1 3 | 170 137 | (-) 26826 | -0.027830 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | (+) 26829 | -0.029021 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | (-) 26829 | 0.031397 |
| 1 1 2 1 | 50 25 1 3 | 174 137 | (+) 26830 | 0.012347 |
| 1 1 2 1 | 50 25 1 3 | 174 137 | (-) 26830 | -0.013239 |
| 1 1 2 1 | 51 25 1 3 | 175 137 | (+) 26831 | 0.009361 |
| 1 1 2 1 | 51 25 1 3 | 175 137 | (-) 26831 | -0.009354 |
| 1 1 2 1 | 52 25 1 3 | 176 137 | (+) 26832 | 0.017560 |
| 1 1 2 1 | 52 25 1 3 | 176 137 | (-) 26832 | -0.018392 |
| 1 1 2 1 | 55 25 1 3 | 179 137 | (+) 26835 | 0.009999 |
| 1 1 2 1 | 55 25 1 3 | 179 137 | (-) 26835 | -0.010389 |
| 4 1 3 1 | 1 25 1 3 | 181 137 | (+) 26837 | 0.011470 |
| 4 1 3 1 | 1 25 1 3 | 181 137 | (-) 26837 | -0.012831 |
| 4 1 3 1 | 3 25 1 3 | 183 137 | (+) 26839 | -0.008249 |
| 4 1 3 1 | 3 25 1 3 | 183 137 | (-) 26839 | 0.007743 |
| 4 1 3 1 | 4 25 1 3 | 184 137 | (+) 26840 | 0.007521 |
| 4 1 3 1 | 4 25 1 3 | 184 137 | (-) 26840 | -0.008350 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.197064
Printed all double excitations greater than 0.006829
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3546 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3738 %
Double Excitation Contribution (+/-): 0.8304 % / 1.7958 %
||T1||/||T2|| : 6.0892
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 | 126 | | 0.839932 |
| 1 2 | 4 1 | 128 | | -0.361934 |
| 1 2 | 7 1 | 131 | | 0.231919 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 16 4 4 | 113 184 | (-) 35981 | 0.034193 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9442
Printed all single excitations greater than 0.197356
Printed all double excitations greater than 0.032411
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 80948
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.141
Start vector guessed from diagonal
... selected element no. 94
Start vector guessed from diagonal
... selected element no.142
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2657056636 7.2302189001
2 0.3151515210 8.5757091226
3 0.3455439457 9.4027290679
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.031426214072610
@@ 3 2 -106.981980356700802
@@ 3 3 -106.951587932012345
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2302 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8270 %
Double Excitation Contribution : 7.1730 %
||T1||/||T2|| : 3.5974
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 | 141 | | 0.782512 |
| 1 3 | 3 1 | 143 | | -0.466642 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 24 38 4 4 | 117 206 | 40297 | 0.058039 |
| 3 1 1 1 | 25 38 4 4 | 118 206 | 40298 | -0.057895 |
| 3 1 1 1 | 26 38 4 4 | 119 206 | 40299 | 0.062983 |
| 3 1 1 1 | 29 38 4 4 | 122 206 | 40302 | -0.061260 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9190
Printed all single excitations greater than 0.192694
Printed all double excitations greater than 0.053565
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5757 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5715 %
Double Excitation Contribution : 7.4285 %
||T1||/||T2|| : 3.5301
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.814686 |
| 3 1 | 2 4 | 95 | | -0.455850 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 26 1 3 | 4 138 | 26856 | -0.057821 |
| 3 1 1 1 | 5 26 1 3 | 5 138 | 26857 | 0.055714 |
| 3 1 1 1 | 8 26 1 3 | 8 138 | 26860 | -0.062247 |
| 1 1 3 1 | 29 25 1 3 | 169 137 | 26825 | -0.056672 |
| 1 1 3 1 | 30 25 1 3 | 170 137 | 26826 | 0.054784 |
| 1 1 3 1 | 33 25 1 3 | 173 137 | 26829 | -0.061667 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9444
Printed all single excitations greater than 0.192428
Printed all double excitations greater than 0.054511
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4027 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8798 %
Double Excitation Contribution : 7.1202 %
||T1||/||T2|| : 3.6117
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 | 142 | | 0.838646 |
| 1 3 | 4 1 | 144 | | -0.339934 |
| 1 3 | 7 1 | 147 | | 0.208812 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 40 1 4 | 11 208 | 40583 | 0.055931 |
| 3 1 1 1 | 12 40 1 4 | 12 208 | 40584 | -0.067872 |
| 3 1 1 1 | 13 40 1 4 | 13 208 | 40585 | 0.058755 |
| 3 1 1 1 | 16 40 1 4 | 16 208 | 40588 | -0.069697 |
| 1 1 3 1 | 37 39 1 4 | 177 207 | 40553 | -0.057683 |
| 1 1 3 1 | 41 39 1 4 | 181 207 | 40557 | -0.060840 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9410
Printed all single excitations greater than 0.192748
Printed all double excitations greater than 0.053367
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 161700
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.141
Start vector guessed from diagonal
... selected element no. 94
Start vector guessed from diagonal
... selected element no.142
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2648234248 7.2062119609
2 0.3140916486 8.5468685272
3 0.3437750138 9.3545939826
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.032308452880997
@@ 3 2 -106.983040229112007
@@ 3 3 -106.953356863901945
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2062 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4602 %
Double Excitation Contribution (+/-): 0.7961 % / 1.7437 %
||T1||/||T2|| : 6.1947
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 | 141 | | 0.794060 |
| 1 3 | 3 1 | 143 | | -0.476626 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 6 26 2 4 | 37 194 | (-) 37865 | -0.006883 |
| 3 1 1 1 | 3 38 2 4 | 34 206 | (-) 40214 | 0.006879 |
| 3 1 1 1 | 4 38 2 4 | 35 206 | (-) 40215 | 0.020136 |
| 3 1 1 1 | 5 38 2 4 | 36 206 | (-) 40216 | -0.008058 |
| 3 1 1 1 | 7 38 2 4 | 38 206 | (-) 40218 | 0.012234 |
| 3 1 1 1 | 10 38 2 4 | 41 206 | (-) 40221 | 0.018918 |
| 3 1 1 1 | 13 38 2 4 | 44 206 | (-) 40224 | -0.016758 |
| 3 1 1 1 | 15 38 2 4 | 46 206 | (-) 40226 | 0.012807 |
| 3 1 1 1 | 19 38 2 4 | 50 206 | (-) 40230 | 0.011475 |
| 3 1 1 1 | 25 38 2 4 | 56 206 | (-) 40236 | -0.007570 |
| 3 1 1 1 | 27 38 2 4 | 58 206 | (-) 40238 | -0.009124 |
| 3 1 1 1 | 23 38 3 4 | 85 206 | (-) 40265 | 0.014514 |
| 3 1 1 1 | 24 38 3 4 | 86 206 | (-) 40266 | -0.024389 |
| 3 1 1 1 | 25 38 3 4 | 87 206 | (-) 40267 | 0.025232 |
| 3 1 1 1 | 26 38 3 4 | 88 206 | (-) 40268 | -0.026976 |
| 3 1 1 1 | 29 38 3 4 | 91 206 | (-) 40271 | 0.027115 |
| 3 1 1 1 | 30 38 3 4 | 92 206 | (-) 40272 | -0.013625 |
| 3 1 1 1 | 31 38 3 4 | 93 206 | (-) 40273 | -0.009017 |
| 3 1 1 1 | 1 38 4 4 | 94 206 | (-) 40274 | -0.016740 |
| 3 1 1 1 | 4 38 4 4 | 97 206 | (-) 40277 | -0.009431 |
| 3 1 1 1 | 6 38 4 4 | 99 206 | (-) 40279 | -0.010468 |
| 3 1 1 1 | 8 38 4 4 | 101 206 | (-) 40281 | 0.007992 |
| 3 1 1 1 | 9 38 4 4 | 102 206 | (-) 40282 | -0.006399 |
| 3 1 1 1 | 23 38 4 4 | 116 206 | (-) 40296 | 0.015585 |
| 3 1 1 1 | 24 38 4 4 | 117 206 | (-) 40297 | -0.026119 |
| 3 1 1 1 | 25 38 4 4 | 118 206 | (-) 40298 | 0.028569 |
| 3 1 1 1 | 26 38 4 4 | 119 206 | (-) 40299 | -0.029542 |
| 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | 0.030792 |
| 3 1 1 1 | 30 38 4 4 | 123 206 | (-) 40303 | -0.015463 |
| 3 1 1 1 | 31 38 4 4 | 124 206 | (-) 40304 | -0.010636 |
| 3 1 1 1 | 16 40 1 4 | 16 208 | (-) 40588 | 0.006864 |
| 3 1 1 1 | 19 41 1 4 | 19 209 | (-) 40787 | -0.010729 |
| 3 1 1 1 | 25 41 1 4 | 25 209 | (-) 40793 | -0.010761 |
| 3 1 1 1 | 28 41 1 4 | 28 209 | (-) 40796 | 0.009907 |
| 3 1 1 1 | 30 41 1 4 | 30 209 | (-) 40798 | -0.006693 |
| 3 1 1 1 | 3 41 2 4 | 34 209 | (-) 40802 | -0.007260 |
| 3 1 1 1 | 7 41 3 4 | 69 209 | (-) 40837 | -0.008006 |
| 3 1 1 1 | 8 41 3 4 | 70 209 | (-) 40838 | 0.014097 |
| 3 1 1 1 | 9 41 3 4 | 71 209 | (-) 40839 | -0.013613 |
| 3 1 1 1 | 10 41 3 4 | 72 209 | (-) 40840 | 0.016441 |
| 3 1 1 1 | 13 41 3 4 | 75 209 | (-) 40843 | -0.015085 |
| 3 1 1 1 | 14 41 3 4 | 76 209 | (-) 40844 | 0.008966 |
| 3 1 1 1 | 16 41 3 4 | 78 209 | (-) 40846 | 0.009809 |
| 3 1 1 1 | 7 41 4 4 | 100 209 | (-) 40868 | -0.008183 |
| 3 1 1 1 | 8 41 4 4 | 101 209 | (-) 40869 | 0.014264 |
| 3 1 1 1 | 9 41 4 4 | 102 209 | (-) 40870 | -0.015352 |
| 3 1 1 1 | 10 41 4 4 | 103 209 | (-) 40871 | 0.017202 |
| 3 1 1 1 | 13 41 4 4 | 106 209 | (-) 40874 | -0.017132 |
| 3 1 1 1 | 14 41 4 4 | 107 209 | (-) 40875 | 0.009875 |
| 3 1 1 1 | 16 41 4 4 | 109 209 | (-) 40877 | 0.011215 |
| 3 1 1 1 | 21 41 4 4 | 114 209 | (-) 40882 | 0.006798 |
| 3 1 1 1 | 25 45 3 4 | 87 213 | (+) 41639 | 0.007199 |
| 3 1 1 1 | 15 48 1 4 | 15 216 | (+) 42155 | 0.007644 |
| 3 1 1 1 | 9 48 3 4 | 71 216 | (+) 42211 | -0.007136 |
| 3 1 1 1 | 24 51 2 4 | 55 219 | (+) 42783 | 0.011469 |
| 4 1 2 1 | 1 38 1 4 | 125 206 | (-) 40305 | -0.019141 |
| 4 1 2 1 | 4 38 1 4 | 128 206 | (-) 40308 | -0.010724 |
| 4 1 2 1 | 6 38 1 4 | 130 206 | (-) 40310 | -0.011457 |
| 4 1 2 1 | 8 38 1 4 | 132 206 | (-) 40312 | 0.009141 |
| 4 1 2 1 | 9 38 1 4 | 133 206 | (-) 40313 | -0.006546 |
| 4 1 2 1 | 5 55 1 4 | 129 223 | (+) 43641 | 0.017561 |
| 4 1 2 1 | 7 55 1 4 | 131 223 | (+) 43643 | -0.009891 |
| 1 1 3 1 | 35 37 1 4 | 175 205 | (-) 40159 | 0.006811 |
| 1 1 3 1 | 36 37 1 4 | 176 205 | (-) 40160 | 0.008726 |
| 1 1 3 1 | 41 37 1 4 | 181 205 | (-) 40165 | 0.006679 |
| 1 1 3 1 | 42 37 1 4 | 182 205 | (-) 40166 | 0.010799 |
| 1 1 3 1 | 52 37 1 4 | 192 205 | (-) 40176 | 0.009196 |
| 1 1 3 1 | 53 37 1 4 | 193 205 | (-) 40177 | 0.006879 |
| 1 1 3 1 | 26 40 1 4 | 166 208 | (-) 40738 | -0.006384 |
| 1 1 3 1 | 6 45 1 4 | 146 213 | (-) 41698 | 0.007099 |
| 1 1 3 1 | 37 45 1 4 | 177 213 | (-) 41729 | 0.006460 |
| 1 1 3 1 | 37 46 1 4 | 177 214 | (+) 41925 | 0.018097 |
| 1 1 3 1 | 39 46 1 4 | 179 214 | (+) 41927 | -0.009498 |
| 1 1 3 1 | 23 56 1 4 | 163 224 | (+) 43871 | 0.009180 |
| 3 2 1 2 | 7 4 1 1 | 7 228 | (+) 44499 | -0.015695 |
| 3 2 1 2 | 9 4 1 1 | 9 228 | (+) 44501 | 0.009201 |
| 3 2 1 2 | 21 15 3 1 | 83 239 | (+) 46731 | 0.008764 |
| 3 2 1 2 | 14 21 4 1 | 107 245 | (+) 47931 | -0.007307 |
| 3 2 1 2 | 29 24 3 1 | 91 248 | (+) 48503 | -0.008577 |
| 1 2 3 2 | 47 6 1 1 | 187 230 | (+) 45071 | 0.011883 |
| 1 2 3 2 | 15 12 1 1 | 155 236 | (+) 46215 | 0.010942 |
| 1 2 3 2 | 17 12 1 1 | 157 236 | (+) 46217 | -0.006944 |
| 1 2 3 2 | 1 22 1 1 | 141 246 | (-) 48161 | -0.006883 |
| 4 1 1 2 | 9 27 3 1 | 41 151 | (+) 74997 | -0.021094 |
| 4 1 1 2 | 11 27 3 1 | 43 151 | (+) 74999 | 0.011443 |
| 4 1 1 2 | 7 30 4 1 | 55 154 | (+) 75389 | -0.023935 |
| 4 1 1 2 | 9 30 4 1 | 57 154 | (+) 75391 | 0.014014 |
| 4 1 1 2 | 13 35 1 1 | 13 159 | (+) 75977 | 0.025080 |
| 4 1 1 2 | 15 35 1 1 | 15 159 | (+) 75979 | -0.013851 |
| 4 1 1 2 | 11 38 2 1 | 27 162 | (+) 76369 | -0.008111 |
| 4 1 1 2 | 7 44 4 1 | 55 168 | (+) 77153 | -0.008826 |
| 3 1 2 2 | 19 36 1 1 | 83 160 | (+) 76173 | -0.012468 |
| 3 1 2 2 | 21 36 1 1 | 85 160 | (+) 76175 | 0.008147 |
| 3 1 2 2 | 5 47 1 1 | 69 171 | (+) 77545 | -0.010031 |
| 3 1 2 2 | 19 50 1 1 | 83 174 | (+) 77937 | 0.007448 |
| 2 1 3 2 | 2 25 1 1 | 97 149 | (+) 74801 | 0.012529 |
| 2 1 3 2 | 4 25 1 1 | 99 149 | (+) 74803 | -0.006478 |
| 2 1 3 2 | 16 28 1 1 | 111 152 | (+) 75193 | 0.022995 |
| 2 1 3 2 | 18 28 1 1 | 113 152 | (+) 75195 | -0.012205 |
| 2 1 3 2 | 2 39 1 1 | 97 163 | (+) 76565 | -0.015574 |
| 2 1 3 2 | 4 39 1 1 | 99 163 | (+) 76567 | 0.009140 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9367
Printed all single excitations greater than 0.197444
Printed all double excitations greater than 0.006375
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5469 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0857 %
Double Excitation Contribution (+/-): 1.0304 % / 1.8839 %
||T1||/||T2|| : 5.7718
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.825086 |
| 3 1 | 2 4 | 95 | | -0.474744 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 30 25 2 3 | 61 137 | (-) 26717 | 0.008041 |
| 3 1 1 1 | 31 25 2 3 | 62 137 | (+) 26718 | -0.007577 |
| 3 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | 0.009865 |
| 3 1 1 1 | 5 25 3 3 | 67 137 | (-) 26723 | 0.008535 |
| 3 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | -0.009832 |
| 3 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | 0.011868 |
| 3 1 1 1 | 16 25 3 3 | 78 137 | (+) 26734 | -0.007577 |
| 3 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | 0.011923 |
| 3 1 1 1 | 17 25 3 3 | 79 137 | (+) 26735 | -0.007576 |
| 3 1 1 1 | 23 25 3 3 | 85 137 | (-) 26741 | 0.007971 |
| 3 1 1 1 | 19 25 4 3 | 112 137 | (-) 26768 | 0.008395 |
| 3 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | 0.010172 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.026558 |
| 3 1 1 1 | 25 25 4 3 | 118 137 | (-) 26774 | -0.008340 |
| 3 1 1 1 | 27 25 4 3 | 120 137 | (-) 26776 | 0.016504 |
| 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.025158 |
| 3 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.014903 |
| 3 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | 0.016534 |
| 3 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.025563 |
| 3 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | -0.024716 |
| 3 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | 0.028783 |
| 3 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | 0.024152 |
| 3 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | -0.027830 |
| 3 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.029021 |
| 3 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.031397 |
| 3 1 1 1 | 9 26 1 3 | 9 138 | (+) 26861 | 0.012347 |
| 3 1 1 1 | 9 26 1 3 | 9 138 | (-) 26861 | -0.013239 |
| 3 1 1 1 | 10 26 1 3 | 10 138 | (+) 26862 | 0.009361 |
| 3 1 1 1 | 10 26 1 3 | 10 138 | (-) 26862 | -0.009354 |
| 3 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | 0.017560 |
| 3 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | -0.018392 |
| 3 1 1 1 | 14 26 1 3 | 14 138 | (+) 26866 | 0.009999 |
| 3 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | -0.010389 |
| 3 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | 0.011470 |
| 3 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | -0.012831 |
| 3 1 1 1 | 18 26 1 3 | 18 138 | (+) 26870 | -0.008249 |
| 3 1 1 1 | 18 26 1 3 | 18 138 | (-) 26870 | 0.007743 |
| 3 1 1 1 | 19 26 1 3 | 19 138 | (+) 26871 | 0.007521 |
| 3 1 1 1 | 19 26 1 3 | 19 138 | (-) 26871 | -0.008350 |
| 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | -0.012823 |
| 3 1 1 1 | 14 27 1 3 | 14 139 | (-) 27062 | -0.007862 |
| 3 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.013054 |
| 3 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | 0.011347 |
| 3 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | -0.008309 |
| 3 1 1 1 | 26 27 1 3 | 26 139 | (-) 27074 | -0.008296 |
| 3 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | -0.007971 |
| 3 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | 0.013745 |
| 3 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | -0.014005 |
| 3 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | 0.015655 |
| 3 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | -0.015868 |
| 3 1 1 1 | 6 27 3 3 | 68 139 | (-) 27116 | 0.008136 |
| 3 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | 0.009894 |
| 3 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | 0.006991 |
| 3 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | 0.013296 |
| 3 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | 0.009967 |
| 3 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | -0.013901 |
| 3 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | -0.011680 |
| 3 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | 0.015991 |
| 3 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | 0.015201 |
| 3 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | -0.016032 |
| 3 1 1 1 | 6 27 4 3 | 99 139 | (+) 27147 | -0.007711 |
| 3 1 1 1 | 6 27 4 3 | 99 139 | (-) 27147 | 0.008207 |
| 3 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | -0.009942 |
| 3 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | 0.009980 |
| 3 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | 0.006982 |
| 4 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | -0.020984 |
| 4 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | 0.016988 |
| 4 1 2 1 | 8 25 1 3 | 132 137 | (-) 26788 | 0.014277 |
| 4 1 2 1 | 9 25 1 3 | 133 137 | (-) 26789 | -0.008088 |
| 4 1 2 1 | 11 25 1 3 | 135 137 | (-) 26791 | -0.007876 |
| 4 1 2 1 | 14 25 1 3 | 138 137 | (-) 26794 | -0.009723 |
| 4 1 2 1 | 16 25 1 3 | 140 137 | (-) 26796 | -0.010613 |
| 1 1 3 1 | 27 25 1 3 | 167 137 | (-) 26823 | 0.015842 |
| 1 1 3 1 | 28 25 1 3 | 168 137 | (-) 26824 | -0.025767 |
| 1 1 3 1 | 29 25 1 3 | 169 137 | (-) 26825 | 0.028631 |
| 1 1 3 1 | 30 25 1 3 | 170 137 | (-) 26826 | -0.027698 |
| 1 1 3 1 | 33 25 1 3 | 173 137 | (-) 26829 | 0.031175 |
| 1 1 3 1 | 34 25 1 3 | 174 137 | (-) 26830 | -0.013270 |
| 1 1 3 1 | 35 25 1 3 | 175 137 | (-) 26831 | -0.009404 |
| 1 1 3 1 | 36 25 1 3 | 176 137 | (-) 26832 | -0.018354 |
| 1 1 3 1 | 39 25 1 3 | 179 137 | (-) 26835 | -0.010379 |
| 1 1 3 1 | 41 25 1 3 | 181 137 | (-) 26837 | -0.012804 |
| 1 1 3 1 | 43 25 1 3 | 183 137 | (-) 26839 | 0.007754 |
| 1 1 3 1 | 44 25 1 3 | 184 137 | (-) 26840 | -0.008351 |
| 4 2 1 1 | 6 8 3 4 | 38 101 | (+) 68694 | 0.014481 |
| 4 2 1 1 | 7 8 3 4 | 39 101 | (+) 68695 | -0.023577 |
| 4 2 1 1 | 8 8 3 4 | 40 101 | (+) 68696 | 0.026344 |
| 4 2 1 1 | 9 8 3 4 | 41 101 | (+) 68697 | -0.025372 |
| 4 2 1 1 | 12 8 3 4 | 44 101 | (+) 68700 | 0.028487 |
| 4 2 1 1 | 13 8 3 4 | 45 101 | (+) 68701 | -0.012249 |
| 4 2 1 1 | 14 8 3 4 | 46 101 | (+) 68702 | -0.009359 |
| 4 2 1 1 | 15 8 3 4 | 47 101 | (+) 68703 | -0.017170 |
| 4 2 1 1 | 2 8 4 4 | 50 101 | (+) 68706 | -0.009761 |
| 4 2 1 1 | 4 8 4 4 | 52 101 | (+) 68708 | -0.011170 |
| 4 2 1 1 | 6 8 4 4 | 54 101 | (+) 68710 | 0.008120 |
| 4 2 1 1 | 7 8 4 4 | 55 101 | (+) 68711 | -0.007348 |
| 2 2 3 1 | 13 9 1 4 | 108 102 | (+) 68890 | -0.007123 |
| 2 2 3 1 | 14 9 1 4 | 109 102 | (+) 68891 | 0.012367 |
| 2 2 3 1 | 15 9 1 4 | 110 102 | (+) 68892 | -0.012757 |
| 2 2 3 1 | 16 9 1 4 | 111 102 | (+) 68893 | 0.014293 |
| 2 2 3 1 | 19 9 1 4 | 114 102 | (+) 68896 | -0.014454 |
| 2 2 3 1 | 20 9 1 4 | 115 102 | (+) 68897 | 0.007631 |
| 2 2 3 1 | 22 9 1 4 | 117 102 | (+) 68899 | 0.009271 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.197064
Printed all double excitations greater than 0.006829
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3546 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3738 %
Double Excitation Contribution (+/-): 0.8304 % / 1.7958 %
||T1||/||T2|| : 6.0892
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 | 142 | | 0.839932 |
| 1 3 | 4 1 | 144 | | -0.361934 |
| 1 3 | 7 1 | 147 | | 0.231919 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 16 40 1 4 | 16 208 | (-) 40588 | 0.034193 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9442
Printed all single excitations greater than 0.197356
Printed all double excitations greater than 0.032411
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 74578
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 65
Start vector guessed from diagonal
... selected element no. 96
Start vector guessed from diagonal
... selected element no. 66
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3342676847 9.0958863979
2 0.3354595537 9.1283188021
3 0.4012132768 10.9175686261
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.962864192994232
@@ 4 2 -106.961672324034794
@@ 4 3 -106.895918600877408
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0959 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8635 %
Double Excitation Contribution : 7.1365 %
||T1||/||T2|| : 3.6073
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 | 96 | | 0.572767 |
| 2 3 | 2 1 | 97 | | -0.327756 |
| 3 2 | 1 1 | 65 | | 0.572793 |
| 3 2 | 2 1 | 66 | | -0.327771 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | -0.012617 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | -0.015447 |
| 4 1 1 1 | 12 35 3 3 | 44 147 | 56856 | -0.013351 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.026341 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.040741 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.044521 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.042678 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.046331 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | 0.020380 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.016912 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | 0.027583 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | 0.015311 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | 0.016285 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.013550 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.023667 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.036311 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.039478 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.037534 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.041053 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | 0.017432 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.014367 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | 0.024158 |
| 4 1 1 1 | 2 36 4 3 | 50 148 | 56988 | 0.013477 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | 0.014940 |
| 4 1 1 1 | 6 36 4 3 | 54 148 | 56992 | -0.011893 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.015158 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.022811 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.022143 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.024351 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.023520 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | -0.012372 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | -0.014817 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | -0.011554 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.031165 |
| 4 1 1 1 | 6 50 1 4 | 6 218 | 65764 | -0.019533 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | -0.027892 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | 0.023860 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | -0.020274 |
| 4 1 1 1 | 2 50 2 4 | 18 218 | 65776 | -0.015411 |
| 4 1 1 1 | 10 50 2 4 | 26 218 | 65784 | 0.013718 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.023666 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.036309 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.039476 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.037532 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.041051 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | 0.017431 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.014366 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | 0.024157 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | 0.014552 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | 0.014285 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.012782 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.014817 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | -0.011555 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.031167 |
| 3 1 2 1 | 22 35 1 3 | 86 147 | 56898 | -0.019533 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | -0.027893 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.023861 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.020275 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.013968 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.021055 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.019586 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.022284 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.020802 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | 57269 | -0.010951 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | -0.013049 |
| 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | -0.012616 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | -0.015446 |
| 3 1 2 1 | 26 49 1 4 | 90 217 | 65722 | -0.013351 |
| 3 1 2 1 | 1 50 1 4 | 65 218 | 65823 | 0.013476 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | 0.014939 |
| 3 1 2 1 | 5 50 1 4 | 69 218 | 65827 | -0.011893 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.026340 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.040739 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.044519 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.042676 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.046329 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | 0.020380 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.016912 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | 0.027582 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.013968 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.021054 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | 0.019585 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.022283 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.020801 |
| 3 1 2 1 | 30 52 1 4 | 94 220 | 66104 | -0.010951 |
| 2 1 3 1 | 3 35 1 3 | 98 147 | 56910 | -0.015412 |
| 2 1 3 1 | 11 35 1 3 | 106 147 | 56918 | 0.013718 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | 0.014552 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | 0.014286 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.012783 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | 0.015310 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.016284 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.013549 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.013049 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | 0.015158 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.022810 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | 0.022142 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.024350 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.023519 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | -0.012372 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.192731
Printed all double excitations greater than 0.010686
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1283 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0694 %
Double Excitation Contribution : 6.9306 %
||T1||/||T2|| : 3.6645
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 | 96 | | 0.575800 |
| 2 3 | 2 1 | 97 | | -0.324912 |
| 3 2 | 1 1 | 65 | | -0.575769 |
| 3 2 | 2 1 | 66 | | 0.324892 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | 0.012688 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | 0.015534 |
| 4 1 1 1 | 12 35 3 3 | 44 147 | 56856 | 0.013425 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | 0.023411 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | -0.039407 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.044254 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | -0.042510 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | 0.046514 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | -0.020425 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | -0.017013 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.027715 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | -0.015387 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.016367 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | 0.013621 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | 0.023411 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | -0.036123 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.039538 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | -0.037663 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | 0.041397 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | -0.017636 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | -0.014500 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.024385 |
| 4 1 1 1 | 2 36 4 3 | 50 148 | 56988 | -0.013621 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | -0.015108 |
| 4 1 1 1 | 6 36 4 3 | 54 148 | 56992 | 0.011991 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | 0.020011 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.021028 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.023446 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.023141 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | 0.012157 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.014635 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | -0.011630 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.031373 |
| 4 1 1 1 | 6 50 1 4 | 6 218 | 65764 | -0.019657 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | -0.028061 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | 0.024000 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | -0.020397 |
| 4 1 1 1 | 2 50 2 4 | 18 218 | 65776 | -0.015497 |
| 4 1 1 1 | 10 50 2 4 | 26 218 | 65784 | 0.013796 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.023413 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.036125 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.039540 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.037666 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.041400 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | 0.017637 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.014500 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | 0.024386 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | 0.014416 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | 0.014154 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.012668 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.014637 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | 0.011629 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.031372 |
| 3 1 2 1 | 22 35 1 3 | 86 147 | 56898 | 0.019656 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | 0.028059 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | -0.023999 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.020396 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | -0.013273 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | 0.020011 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.019210 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.021679 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.020790 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | 57269 | 0.010997 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.013044 |
| 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | -0.012688 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | -0.015534 |
| 3 1 2 1 | 26 49 1 4 | 90 217 | 65722 | -0.013426 |
| 3 1 2 1 | 1 50 1 4 | 65 218 | 65823 | 0.013621 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | 0.015108 |
| 3 1 2 1 | 5 50 1 4 | 69 218 | 65827 | -0.011991 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.023413 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.039408 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.044256 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.042512 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.046517 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | 0.020427 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.017013 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | 0.027716 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.013275 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.020013 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | 0.019211 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.021680 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.020792 |
| 3 1 2 1 | 30 52 1 4 | 94 220 | 66104 | -0.010998 |
| 2 1 3 1 | 3 35 1 3 | 98 147 | 56910 | 0.015496 |
| 2 1 3 1 | 11 35 1 3 | 106 147 | 56918 | -0.013795 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | -0.014416 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | -0.014152 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | 0.012666 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | 0.015387 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.016367 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.013622 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.013045 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.020013 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | 0.021029 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.023447 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.023142 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | -0.012158 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.192945
Printed all double excitations greater than 0.010530
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.9176 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6150 %
Double Excitation Contribution : 7.3850 %
||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 | |
+=============================================================================+
| 2 3 | 1 1 | 96 | | 0.343673 |
| 2 3 | 2 1 | 97 | | 0.553555 |
| 3 2 | 1 1 | 65 | | 0.343675 |
| 3 2 | 2 1 | 66 | | 0.553552 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.017631 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.024054 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.030137 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.025737 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.030596 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | 0.011862 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.011831 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | 0.017545 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.015668 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.020651 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.026735 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.021902 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.027115 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | 0.015353 |
| 4 1 1 1 | 14 37 4 3 | 62 149 | 57126 | -0.012011 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | -0.018576 |
| 4 1 1 1 | 6 38 1 3 | 6 150 | 57196 | -0.015310 |
| 4 1 1 1 | 14 38 1 3 | 14 150 | 57204 | 0.012849 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | -0.021484 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | 0.040703 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.040926 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.042335 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.043367 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | 0.020678 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | 0.015451 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.026453 |
| 4 1 1 1 | 5 38 4 3 | 53 150 | 57243 | 0.014622 |
| 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | 0.015532 |
| 4 1 1 1 | 9 38 4 3 | 57 150 | 57247 | -0.012773 |
| 4 1 1 1 | 15 43 1 3 | 15 155 | 57835 | 0.012632 |
| 4 1 1 1 | 1 43 2 3 | 17 155 | 57837 | 0.013564 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.021872 |
| 4 1 1 1 | 6 50 1 4 | 6 218 | 65764 | -0.013692 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | -0.018338 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | 0.015234 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | -0.013943 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.015662 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.020653 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.026739 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.021901 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.027111 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | 0.015356 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | -0.028709 |
| 4 1 1 1 | 8 52 3 4 | 40 220 | 66050 | -0.017901 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | -0.026296 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.022926 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | -0.018576 |
| 4 1 1 1 | 4 52 4 4 | 52 220 | 66062 | -0.015311 |
| 4 1 1 1 | 12 52 4 4 | 60 220 | 66070 | 0.012849 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | 0.026454 |
| 4 1 1 1 | 4 53 1 4 | 4 221 | 66140 | 0.014622 |
| 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | 0.015532 |
| 4 1 1 1 | 8 53 1 4 | 8 221 | 66144 | -0.012772 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.021870 |
| 3 1 2 1 | 22 35 1 3 | 86 147 | 56898 | -0.013694 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | -0.018341 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.015232 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.013941 |
| 3 1 2 1 | 4 37 1 3 | 68 149 | 57132 | -0.014805 |
| 3 1 2 1 | 14 37 1 3 | 78 149 | 57142 | -0.012685 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | -0.018955 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | 0.036722 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.035978 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.037908 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.038238 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | 57269 | 0.018138 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | 0.012954 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.023284 |
| 3 1 2 1 | 20 38 1 3 | 84 150 | 57274 | 0.012848 |
| 3 1 2 1 | 22 38 1 3 | 86 150 | 57276 | 0.014197 |
| 3 1 2 1 | 24 38 1 3 | 88 150 | 57278 | -0.011191 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.017624 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.024056 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.030142 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.025736 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.030591 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | 0.011861 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.011833 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | 0.017548 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.018948 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | 0.036722 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.035982 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.037912 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.038239 |
| 3 1 2 1 | 30 52 1 4 | 94 220 | 66104 | 0.018138 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | 0.012954 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | -0.028705 |
| 2 1 3 1 | 25 37 1 3 | 120 149 | 57184 | -0.017900 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | -0.026296 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | 0.022926 |
| 2 1 3 1 | 15 42 1 3 | 110 154 | 57804 | 0.013261 |
| 2 1 3 1 | 17 42 1 3 | 112 154 | 57806 | 0.014023 |
| 2 1 3 1 | 20 42 1 3 | 115 154 | 57809 | -0.010946 |
| 2 1 3 1 | 13 51 1 4 | 108 219 | 65992 | -0.012012 |
| 2 1 3 1 | 19 51 1 4 | 114 219 | 65998 | -0.014806 |
| 2 1 3 1 | 29 51 1 4 | 124 219 | 66008 | -0.012685 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | 0.023285 |
| 2 1 3 1 | 4 52 1 4 | 99 220 | 66109 | 0.012849 |
| 2 1 3 1 | 6 52 1 4 | 101 220 | 66111 | 0.014197 |
| 2 1 3 1 | 8 52 1 4 | 103 220 | 66113 | -0.011190 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.021476 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | 0.040703 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.040931 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.042340 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.043367 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | 0.020678 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | 0.015451 |
| 4 2 1 2 | 14 1 2 1 | 30 225 | 66670 | 0.012631 |
| 4 2 1 2 | 16 1 2 1 | 32 225 | 66672 | 0.013562 |
| 4 2 1 2 | 13 1 4 1 | 61 225 | 66701 | 0.013259 |
| 4 2 1 2 | 15 1 4 1 | 63 225 | 66703 | 0.014021 |
| 3 2 2 2 | 2 1 1 1 | 66 225 | 66706 | -0.010944 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9530
Printed all single excitations greater than 0.192473
Printed all double excitations greater than 0.010870
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 149030
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 65
Start vector guessed from diagonal
... selected element no. 96
Start vector guessed from diagonal
... selected element no. 66
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3323719868 9.0443018343
2 0.3351797439 9.1207047907
3 0.4000434342 10.8857355877
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.964759890881297
@@ 4 2 -106.961952133813071
@@ 4 3 -106.897088443551326
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0443 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5447 %
Double Excitation Contribution (+/-): 0.7293 % / 1.7260 %
||T1||/||T2|| : 6.3031
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 | 96 | | 0.575680 |
| 2 3 | 2 1 | 97 | | -0.344500 |
| 3 2 | 1 1 | 65 | | 0.575683 |
| 3 2 | 2 1 | 66 | | -0.344502 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 12 35 2 3 | 28 147 | (-) 56840 | 0.006322 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | (+) 56846 | -0.006624 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | 0.007743 |
| 4 1 1 1 | 12 35 3 3 | 44 147 | (+) 56856 | -0.006377 |
| 4 1 1 1 | 12 35 3 3 | 44 147 | (-) 56856 | 0.006693 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.011432 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.019375 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.021895 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.021110 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.023205 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | -0.010238 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.008488 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | -0.013857 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | -0.007705 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | -0.008203 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | (-) 56961 | 0.006806 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.010093 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.010971 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.017157 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.016523 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.019368 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.016076 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.018534 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.019227 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.020559 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | (+) 56983 | 0.008097 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | -0.008758 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.006660 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.007208 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | 0.011479 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | -0.012137 |
| 4 1 1 1 | 2 36 4 3 | 50 148 | (+) 56988 | 0.006463 |
| 4 1 1 1 | 2 36 4 3 | 50 148 | (-) 56988 | -0.006783 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | (+) 56990 | 0.007347 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | (-) 56990 | -0.007526 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.010070 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.010976 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.012098 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.012304 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | 0.006464 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | 0.007785 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | -0.014298 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | 0.015592 |
| 4 1 1 1 | 6 50 1 4 | 6 218 | (+) 65764 | -0.009135 |
| 4 1 1 1 | 6 50 1 4 | 6 218 | (-) 65764 | 0.009777 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | -0.013045 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | 0.013969 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.011295 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.011956 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.009477 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.010154 |
| 4 1 1 1 | 2 50 2 4 | 18 218 | (+) 65776 | -0.007328 |
| 4 1 1 1 | 2 50 2 4 | 18 218 | (-) 65776 | 0.007729 |
| 4 1 1 1 | 10 50 2 4 | 26 218 | (+) 65784 | 0.006479 |
| 4 1 1 1 | 10 50 2 4 | 26 218 | (-) 65784 | -0.006874 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.010092 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.017157 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.019369 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.018535 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.020559 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | -0.008758 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.007208 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.012137 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | 0.006970 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | -0.007608 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | 0.006940 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | -0.007464 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | -0.006310 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.006682 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.007785 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.014298 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.015592 |
| 3 1 2 1 | 22 35 1 3 | 86 147 | (+) 56898 | -0.009135 |
| 3 1 2 1 | 22 35 1 3 | 86 147 | (-) 56898 | 0.009777 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | -0.013046 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.013969 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.011295 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.011956 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.009478 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.010154 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.009142 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.006774 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.009631 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | -0.008002 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.011009 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.010338 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.010876 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | -0.006719 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | 0.006856 |
| 3 1 2 1 | 10 49 1 4 | 74 217 | (-) 65706 | 0.006322 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | (+) 65712 | -0.006624 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | 0.007743 |
| 3 1 2 1 | 26 49 1 4 | 90 217 | (+) 65722 | -0.006377 |
| 3 1 2 1 | 26 49 1 4 | 90 217 | (-) 65722 | 0.006693 |
| 3 1 2 1 | 1 50 1 4 | 65 218 | (-) 65823 | -0.006783 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | (-) 65825 | -0.007526 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.011431 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.019374 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.021896 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.021110 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.023205 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | -0.010238 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.008488 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.013857 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.010971 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.009142 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | -0.009631 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.011009 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.010875 |
| 2 1 3 1 | 3 35 1 3 | 98 147 | (+) 56910 | -0.007328 |
| 2 1 3 1 | 3 35 1 3 | 98 147 | (-) 56910 | 0.007729 |
| 2 1 3 1 | 11 35 1 3 | 106 147 | (+) 56918 | 0.006479 |
| 2 1 3 1 | 11 35 1 3 | 106 147 | (-) 56918 | -0.006874 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | 0.006970 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | -0.007608 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | 0.006941 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | -0.007464 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | -0.006310 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.006682 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | -0.007705 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | -0.008203 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | (-) 65858 | 0.006806 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.006856 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.010070 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | -0.010976 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.012098 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.012304 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | 0.006463 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.016523 |
| 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | -0.006774 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.016077 |
| 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | 0.008002 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.019227 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.010338 |
| 4 2 1 2 | 7 10 3 1 | 39 234 | (+) 67813 | -0.008097 |
| 4 2 1 2 | 9 26 2 1 | 25 250 | (+) 69815 | -0.007347 |
| 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.006660 |
| 3 2 2 2 | 19 21 1 1 | 83 245 | (+) 69243 | -0.006463 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | -0.011479 |
| 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | 0.006719 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9585
Printed all single excitations greater than 0.197529
Printed all double excitations greater than 0.006268
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1207 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4178 %
Double Excitation Contribution (+/-): 0.7616 % / 1.8206 %
||T1||/||T2|| : 6.1422
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 | 96 | | -0.588126 |
| 2 3 | 2 1 | 97 | | 0.333353 |
| 3 2 | 1 1 | 65 | | 0.588133 |
| 3 2 | 2 1 | 66 | | -0.333356 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 12 35 2 3 | 28 147 | (-) 56840 | 0.006478 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | (+) 56846 | -0.006783 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | 0.007932 |
| 4 1 1 1 | 12 35 3 3 | 44 147 | (+) 56856 | -0.006530 |
| 4 1 1 1 | 12 35 3 3 | 44 147 | (-) 56856 | 0.006855 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.013325 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.020720 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.022779 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.021875 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.023848 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | -0.010521 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.008710 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | -0.014211 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | -0.007897 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | -0.008405 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | (-) 56961 | 0.006974 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.010576 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.011643 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.017840 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.017340 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.020000 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.016807 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.019061 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.020005 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.021037 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | (+) 56983 | 0.008361 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | -0.008915 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.006820 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.007378 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | 0.011838 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | -0.012392 |
| 4 1 1 1 | 2 36 4 3 | 50 148 | (+) 56988 | 0.006658 |
| 4 1 1 1 | 2 36 4 3 | 50 148 | (-) 56988 | -0.006915 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | (+) 56990 | 0.007578 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | (-) 56990 | -0.007667 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.007405 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.011150 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.011153 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.012163 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.012045 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | 0.007589 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.014684 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.016015 |
| 4 1 1 1 | 6 50 1 4 | 6 218 | (+) 65764 | 0.009381 |
| 4 1 1 1 | 6 50 1 4 | 6 218 | (-) 65764 | -0.010035 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | 0.013377 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | -0.014327 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.011576 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.012254 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.009723 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.010414 |
| 4 1 1 1 | 2 50 2 4 | 18 218 | (+) 65776 | 0.007502 |
| 4 1 1 1 | 2 50 2 4 | 18 218 | (-) 65776 | -0.007913 |
| 4 1 1 1 | 10 50 2 4 | 26 218 | (+) 65784 | -0.006639 |
| 4 1 1 1 | 10 50 2 4 | 26 218 | (-) 65784 | 0.007044 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | -0.010577 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | 0.017840 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.020000 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.019061 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.021038 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | 0.008915 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | 0.007378 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.012392 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | -0.006761 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | 0.007394 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | -0.006741 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | 0.007259 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | -0.006496 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | -0.007589 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.014685 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.016016 |
| 3 1 2 1 | 22 35 1 3 | 86 147 | (+) 56898 | -0.009381 |
| 3 1 2 1 | 22 35 1 3 | 86 147 | (-) 56898 | 0.010035 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | -0.013377 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.014326 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.011577 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.012254 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.009723 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.010414 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.009372 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.006867 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.009484 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | -0.008200 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.010975 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.010394 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.010488 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | -0.006676 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | 0.006608 |
| 3 1 2 1 | 10 49 1 4 | 74 217 | (-) 65706 | -0.006478 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | (+) 65712 | 0.006783 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | -0.007932 |
| 3 1 2 1 | 26 49 1 4 | 90 217 | (+) 65722 | 0.006530 |
| 3 1 2 1 | 26 49 1 4 | 90 217 | (-) 65722 | -0.006855 |
| 3 1 2 1 | 1 50 1 4 | 65 218 | (-) 65823 | 0.006914 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | (-) 65825 | 0.007666 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | -0.013327 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | 0.020720 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.022778 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.021874 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.023849 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | 0.010521 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | 0.008710 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.014211 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | 0.011642 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.009372 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.009484 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.010974 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.010488 |
| 2 1 3 1 | 3 35 1 3 | 98 147 | (+) 56910 | -0.007502 |
| 2 1 3 1 | 3 35 1 3 | 98 147 | (-) 56910 | 0.007913 |
| 2 1 3 1 | 11 35 1 3 | 106 147 | (+) 56918 | 0.006639 |
| 2 1 3 1 | 11 35 1 3 | 106 147 | (-) 56918 | -0.007044 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | 0.006761 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | -0.007394 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | 0.006741 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | -0.007259 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.006496 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | 0.007897 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | 0.008405 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | (-) 65858 | -0.006974 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | -0.006608 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.007405 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.011150 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.011153 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.012163 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.012045 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.017339 |
| 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.006867 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.016806 |
| 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | -0.008199 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.020006 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.010394 |
| 4 2 1 2 | 7 10 3 1 | 39 234 | (+) 67813 | 0.008361 |
| 4 2 1 2 | 9 26 2 1 | 25 250 | (+) 69815 | 0.007578 |
| 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | 0.006820 |
| 3 2 2 2 | 19 21 1 1 | 83 245 | (+) 69243 | 0.006658 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.011838 |
| 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | -0.006676 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.197401
Printed all double excitations greater than 0.006428
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.8857 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2716 %
Double Excitation Contribution (+/-): 0.8520 % / 1.8764 %
||T1||/||T2|| : 5.9708
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 | 96 | | 0.369080 |
| 2 3 | 2 1 | 97 | | 0.553591 |
| 2 3 | 4 1 | 99 | | 0.197261 |
| 3 2 | 1 1 | 65 | | 0.369114 |
| 3 2 | 2 1 | 66 | | 0.553628 |
| 3 2 | 4 1 | 68 | | 0.197265 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.008348 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.014656 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.016123 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.014423 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.016419 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | -0.009417 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.007301 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.020558 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.012846 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.013173 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.014298 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.013538 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.012381 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.013464 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.014550 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | 0.007493 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | -0.008243 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | -0.008597 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | 0.009269 |
| 4 1 1 1 | 6 38 1 3 | 6 150 | (+) 57196 | -0.007215 |
| 4 1 1 1 | 6 38 1 3 | 6 150 | (-) 57196 | 0.007623 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | 0.012333 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | -0.017472 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.020412 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.020048 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.021628 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | -0.010203 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | -0.007713 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.013177 |
| 4 1 1 1 | 5 38 4 3 | 53 150 | (-) 57243 | -0.007357 |
| 4 1 1 1 | 7 38 4 3 | 55 150 | (-) 57245 | -0.007822 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | -0.010767 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | 0.011706 |
| 4 1 1 1 | 6 50 1 4 | 6 218 | (+) 65764 | -0.006894 |
| 4 1 1 1 | 6 50 1 4 | 6 218 | (-) 65764 | 0.007322 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | -0.009206 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | 0.009847 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.007722 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.008186 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.006999 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.007454 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.007300 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.012846 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.014297 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.012379 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.014549 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.008242 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | -0.013138 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | 0.014299 |
| 4 1 1 1 | 8 52 3 4 | 40 220 | (+) 66050 | -0.008259 |
| 4 1 1 1 | 8 52 3 4 | 40 220 | (-) 66050 | 0.008927 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | -0.012188 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | 0.013089 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | 0.010754 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | -0.011422 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | -0.008596 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | 0.009269 |
| 4 1 1 1 | 4 52 4 4 | 52 220 | (+) 66062 | -0.007215 |
| 4 1 1 1 | 4 52 4 4 | 52 220 | (-) 66062 | 0.007623 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | -0.013176 |
| 4 1 1 1 | 4 53 1 4 | 4 221 | (-) 66140 | -0.007357 |
| 4 1 1 1 | 6 53 1 4 | 6 221 | (-) 66142 | -0.007822 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.010768 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.011707 |
| 3 1 2 1 | 22 35 1 3 | 86 147 | (+) 56898 | -0.006895 |
| 3 1 2 1 | 22 35 1 3 | 86 147 | (-) 56898 | 0.007323 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | -0.009206 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.009848 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.007723 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.008187 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.007000 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.007455 |
| 3 1 2 1 | 4 37 1 3 | 68 149 | (-) 57132 | 0.007378 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | 0.011067 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | -0.015476 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | -0.016683 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.017940 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | 0.012372 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.017833 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.017916 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.019067 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | (+) 57269 | 0.007927 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | (-) 57269 | -0.008936 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | 0.010970 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | -0.011592 |
| 3 1 2 1 | 22 38 1 3 | 86 150 | (+) 57276 | 0.007104 |
| 3 1 2 1 | 22 38 1 3 | 86 150 | (-) 57276 | -0.007154 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.008347 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.014656 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.016122 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.014421 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.016418 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.009416 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.020555 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | 0.011064 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.015475 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.017939 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.017832 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.019065 |
| 3 1 2 1 | 30 52 1 4 | 94 220 | (-) 66104 | -0.008935 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | -0.013138 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | 0.014300 |
| 2 1 3 1 | 25 37 1 3 | 120 149 | (+) 57184 | -0.008260 |
| 2 1 3 1 | 25 37 1 3 | 120 149 | (-) 57184 | 0.008928 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | -0.012190 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | 0.013090 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | 0.010755 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | -0.011422 |
| 2 1 3 1 | 19 51 1 4 | 114 219 | (-) 65998 | 0.007378 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | -0.011591 |
| 2 1 3 1 | 6 52 1 4 | 101 220 | (-) 66111 | -0.007154 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.012330 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.017470 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.020412 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.020047 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.021626 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | -0.010202 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | -0.007713 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.013171 |
| 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.016683 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.013536 |
| 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | -0.012371 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.013463 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.017914 |
| 4 2 1 2 | 8 10 3 1 | 40 234 | (+) 67814 | -0.007926 |
| 4 2 1 2 | 10 26 2 1 | 26 250 | (+) 69816 | -0.007104 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | -0.007492 |
| 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | -0.010970 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.197253
Printed all double excitations greater than 0.006607
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 286
Number of t2 amplitudes : 87654
Total number of amplitudes in ccsd : 87940
Iter. 1: Coupled cluster RSTAR energy : -107.2971318777134968
Iter. 1: Coupled cluster CCSD energy : -107.2901991454627932
Iter. 2: Coupled cluster CCSD energy : -107.2937476036235864
Iter. 3: Coupled cluster CCSD energy : -107.2953570382579187
Iter. 4: Coupled cluster CCSD energy : -107.2952427225839074
Iter. 5: Coupled cluster CCSD energy : -107.2952078441288677
Iter. 6: Coupled cluster CCSD energy : -107.2951998731707732
Iter. 7: Coupled cluster CCSD energy : -107.2951947512574264
Iter. 8: Coupled cluster CCSD energy : -107.2951924850684549
Iter. 9: Coupled cluster CCSD energy : -107.2951925552100505
Iter. 10: Coupled cluster CCSD energy : -107.2951925359292176
Iter. 11: Coupled cluster CCSD energy : -107.2951925384855940
CCSD energy converged to within 0.10D-07 is -107.295192538486
Final 2-norm of the CC vector function: 3.27109911D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9237565494
Total RSTAR energy: -107.2971318777
Total CCSD energy: -107.2951925385
+--------------------------------------------+
! 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: 87940
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 0.2838785694 7.7247288204
2 0.3619014264 9.8478387605
3 0.3658200497 9.9544699231
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.011313969106340
@@ 1 2 -106.933291112064524
@@ 1 3 -106.929372488823716
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7247 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5064 %
Double Excitation Contribution : 4.4936 %
||T1||/||T2|| : 4.6102
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | 0.765175 |
| 1 1 | 3 4 | 171 | | -0.491191 |
| 1 1 | 6 4 | 174 | | -0.210253 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 18 1 4 3 | 186 113 | 17318 | 0.008664 |
| 1 1 1 1 | 24 1 4 3 | 192 113 | 18449 | -0.009632 |
| 1 1 1 1 | 28 1 4 3 | 196 113 | 19223 | 0.008639 |
| 1 1 1 1 | 30 1 4 3 | 198 113 | 19616 | -0.012246 |
| 1 1 1 1 | 1 4 4 3 | 169 116 | 14312 | 0.009542 |
| 1 1 1 1 | 1 7 4 3 | 169 119 | 14315 | -0.011812 |
| 1 1 1 1 | 1 8 4 3 | 169 120 | 14316 | -0.015011 |
| 1 1 1 1 | 3 8 4 3 | 171 120 | 14655 | 0.009741 |
| 1 1 1 1 | 1 13 4 3 | 169 125 | 14321 | -0.012595 |
| 1 1 1 1 | 1 14 4 3 | 169 126 | 14322 | -0.018665 |
| 1 1 1 1 | 3 14 4 3 | 171 126 | 14661 | 0.012154 |
| 1 1 1 1 | 1 15 4 3 | 169 127 | 14323 | -0.008864 |
| 1 1 1 1 | 1 24 4 3 | 169 136 | 14332 | -0.018976 |
| 1 1 1 1 | 3 24 4 3 | 171 136 | 14671 | 0.012035 |
| 1 1 1 1 | 1 25 4 3 | 169 137 | 14333 | -0.008688 |
| 1 1 1 1 | 1 31 4 3 | 169 143 | 14339 | -0.012927 |
| 1 1 1 1 | 6 1 4 4 | 174 169 | 15220 | -0.010474 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | 15394 | -0.029627 |
| 1 1 1 1 | 8 1 4 4 | 176 169 | 15569 | 0.010200 |
| 1 1 1 1 | 10 1 4 4 | 178 169 | 15922 | -0.020815 |
| 1 1 1 1 | 13 1 4 4 | 181 169 | 16459 | -0.034275 |
| 1 1 1 1 | 16 1 4 4 | 184 169 | 17005 | 0.031704 |
| 1 1 1 1 | 18 1 4 4 | 186 169 | 17374 | -0.025667 |
| 1 1 1 1 | 22 1 4 4 | 190 169 | 18124 | -0.023263 |
| 1 1 1 1 | 23 1 4 4 | 191 169 | 18314 | 0.013319 |
| 1 1 1 1 | 24 1 4 4 | 192 169 | 18505 | -0.010692 |
| 1 1 1 1 | 25 1 4 4 | 193 169 | 18697 | 0.014016 |
| 1 1 1 1 | 26 1 4 4 | 194 169 | 18890 | -0.009360 |
| 1 1 1 1 | 28 1 4 4 | 196 169 | 19279 | 0.017606 |
| 1 1 1 1 | 30 1 4 4 | 198 169 | 19672 | 0.017511 |
| 1 1 1 1 | 33 1 4 4 | 201 169 | 20269 | 0.009492 |
| 1 1 1 1 | 7 2 4 4 | 175 170 | 15395 | -0.008603 |
| 1 1 1 1 | 13 2 4 4 | 181 170 | 16460 | -0.008560 |
| 1 1 1 1 | 7 3 4 4 | 175 171 | 15396 | 0.018146 |
| 1 1 1 1 | 10 3 4 4 | 178 171 | 15924 | 0.012710 |
| 1 1 1 1 | 13 3 4 4 | 181 171 | 16461 | 0.021599 |
| 1 1 1 1 | 16 3 4 4 | 184 171 | 17007 | -0.020570 |
| 1 1 1 1 | 18 3 4 4 | 186 171 | 17376 | 0.015445 |
| 1 1 1 1 | 22 3 4 4 | 190 171 | 18126 | 0.015764 |
| 1 1 1 1 | 23 3 4 4 | 191 171 | 18316 | -0.008876 |
| 1 1 1 1 | 25 3 4 4 | 193 171 | 18699 | -0.010057 |
| 1 1 1 1 | 28 3 4 4 | 196 171 | 19281 | -0.012074 |
| 1 1 1 1 | 30 3 4 4 | 198 171 | 19674 | -0.010724 |
| 1 1 1 1 | 16 6 4 4 | 184 174 | 17010 | -0.009078 |
| 2 1 2 1 | 16 1 1 3 | 240 113 | 28793 | 0.010207 |
| 2 1 2 1 | 17 1 1 3 | 241 113 | 29033 | 0.010133 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | 25369 | -0.015498 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | 25594 | 0.027911 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | 25820 | -0.031568 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | 26047 | 0.035337 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | 26734 | -0.041456 |
| 2 1 2 1 | 8 1 1 4 | 232 169 | 26965 | 0.020962 |
| 2 1 2 1 | 9 1 1 4 | 233 169 | 27197 | 0.011722 |
| 2 1 2 1 | 10 1 1 4 | 234 169 | 27430 | 0.028132 |
| 2 1 2 1 | 13 1 1 4 | 237 169 | 28135 | 0.016481 |
| 2 1 2 1 | 15 1 1 4 | 239 169 | 28610 | 0.020861 |
| 2 1 2 1 | 17 1 1 4 | 241 169 | 29089 | -0.011371 |
| 2 1 2 1 | 18 1 1 4 | 242 169 | 29330 | 0.014265 |
| 2 1 2 1 | 7 2 1 4 | 231 170 | 26735 | -0.010283 |
| 2 1 2 1 | 1 3 1 4 | 225 171 | 25371 | 0.009824 |
| 2 1 2 1 | 2 3 1 4 | 226 171 | 25596 | -0.018136 |
| 2 1 2 1 | 3 3 1 4 | 227 171 | 25822 | 0.019585 |
| 2 1 2 1 | 4 3 1 4 | 228 171 | 26049 | -0.023619 |
| 2 1 2 1 | 7 3 1 4 | 231 171 | 26736 | 0.025930 |
| 2 1 2 1 | 8 3 1 4 | 232 171 | 26967 | -0.014797 |
| 2 1 2 1 | 10 3 1 4 | 234 171 | 27432 | -0.018161 |
| 2 1 2 1 | 13 3 1 4 | 237 171 | 28137 | -0.010685 |
| 2 1 2 1 | 15 3 1 4 | 239 171 | 28612 | -0.013533 |
| 2 1 2 1 | 18 3 1 4 | 242 171 | 29332 | -0.009298 |
| 2 1 2 1 | 4 6 1 4 | 228 174 | 26052 | -0.011319 |
| 2 1 2 1 | 7 6 1 4 | 231 174 | 26739 | 0.010380 |
| 3 1 3 1 | 16 1 1 3 | 271 113 | 36698 | 0.010207 |
| 3 1 3 1 | 17 1 1 3 | 272 113 | 36969 | 0.010133 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | 32809 | -0.015498 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | 33065 | 0.027911 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | 33322 | -0.031568 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | 33580 | 0.035337 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | 34360 | -0.041456 |
| 3 1 3 1 | 8 1 1 4 | 263 169 | 34622 | 0.020962 |
| 3 1 3 1 | 9 1 1 4 | 264 169 | 34885 | 0.011722 |
| 3 1 3 1 | 10 1 1 4 | 265 169 | 35149 | 0.028132 |
| 3 1 3 1 | 13 1 1 4 | 268 169 | 35947 | 0.016481 |
| 3 1 3 1 | 15 1 1 4 | 270 169 | 36484 | 0.020861 |
| 3 1 3 1 | 17 1 1 4 | 272 169 | 37025 | -0.011371 |
| 3 1 3 1 | 18 1 1 4 | 273 169 | 37297 | 0.014265 |
| 3 1 3 1 | 7 2 1 4 | 262 170 | 34361 | -0.010283 |
| 3 1 3 1 | 1 3 1 4 | 256 171 | 32811 | 0.009824 |
| 3 1 3 1 | 2 3 1 4 | 257 171 | 33067 | -0.018136 |
| 3 1 3 1 | 3 3 1 4 | 258 171 | 33324 | 0.019585 |
| 3 1 3 1 | 4 3 1 4 | 259 171 | 33582 | -0.023619 |
| 3 1 3 1 | 7 3 1 4 | 262 171 | 34362 | 0.025930 |
| 3 1 3 1 | 8 3 1 4 | 263 171 | 34624 | -0.014797 |
| 3 1 3 1 | 10 3 1 4 | 265 171 | 35151 | -0.018161 |
| 3 1 3 1 | 13 3 1 4 | 268 171 | 35949 | -0.010685 |
| 3 1 3 1 | 15 3 1 4 | 270 171 | 36486 | -0.013533 |
| 3 1 3 1 | 18 3 1 4 | 273 171 | 37299 | -0.009298 |
| 3 1 3 1 | 4 6 1 4 | 259 174 | 33585 | -0.011319 |
| 3 1 3 1 | 7 6 1 4 | 262 174 | 34365 | 0.010380 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9508
Printed all single excitations greater than 0.195455
Printed all double excitations greater than 0.008479
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8478 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5236 %
Double Excitation Contribution : 4.4764 %
||T1||/||T2|| : 4.6195
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 | 225 | | -0.539189 |
| 2 2 | 2 1 | 226 | | 0.372119 |
| 3 3 | 1 1 | 256 | | 0.539189 |
| 3 3 | 2 1 | 257 | | -0.372119 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 8 1 3 | 225 120 | 25320 | 0.009875 |
| 2 1 2 1 | 1 14 1 3 | 225 126 | 25326 | 0.012333 |
| 2 1 2 1 | 2 14 1 3 | 226 126 | 25551 | -0.008484 |
| 2 1 2 1 | 1 24 1 3 | 225 136 | 25336 | 0.010625 |
| 2 1 2 1 | 1 7 1 4 | 225 175 | 25375 | 0.017243 |
| 2 1 2 1 | 2 7 1 4 | 226 175 | 25600 | -0.010732 |
| 2 1 2 1 | 1 10 1 4 | 225 178 | 25378 | 0.012267 |
| 2 1 2 1 | 1 13 1 4 | 225 181 | 25381 | 0.018231 |
| 2 1 2 1 | 2 13 1 4 | 226 181 | 25606 | -0.011851 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | 25384 | -0.016490 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | 25609 | 0.011205 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | 25386 | 0.014698 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | 25611 | -0.008855 |
| 2 1 2 1 | 1 22 1 4 | 225 190 | 25390 | 0.010942 |
| 2 1 2 1 | 1 30 1 4 | 225 198 | 25398 | -0.010418 |
| 3 1 3 1 | 1 8 1 3 | 256 120 | 32760 | -0.009875 |
| 3 1 3 1 | 1 14 1 3 | 256 126 | 32766 | -0.012333 |
| 3 1 3 1 | 2 14 1 3 | 257 126 | 33022 | 0.008484 |
| 3 1 3 1 | 1 24 1 3 | 256 136 | 32776 | -0.010625 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | 32815 | -0.017243 |
| 3 1 3 1 | 2 7 1 4 | 257 175 | 33071 | 0.010732 |
| 3 1 3 1 | 1 10 1 4 | 256 178 | 32818 | -0.012267 |
| 3 1 3 1 | 1 13 1 4 | 256 181 | 32821 | -0.018231 |
| 3 1 3 1 | 2 13 1 4 | 257 181 | 33077 | 0.011851 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | 32824 | 0.016490 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | 33080 | -0.011205 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | 32826 | -0.014698 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | 33082 | 0.008855 |
| 3 1 3 1 | 1 22 1 4 | 256 190 | 32830 | -0.010942 |
| 3 1 3 1 | 1 30 1 4 | 256 198 | 32838 | 0.010418 |
| 2 2 2 2 | 1 1 1 1 | 225 225 | 25425 | 0.013707 |
| 2 2 2 2 | 2 1 1 1 | 226 225 | 25650 | -0.033729 |
| 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | 0.032414 |
| 2 2 2 2 | 4 1 1 1 | 228 225 | 26103 | -0.033623 |
| 2 2 2 2 | 7 1 1 1 | 231 225 | 26790 | 0.037607 |
| 2 2 2 2 | 8 1 1 1 | 232 225 | 27021 | -0.018116 |
| 2 2 2 2 | 9 1 1 1 | 233 225 | 27253 | -0.013458 |
| 2 2 2 2 | 10 1 1 1 | 234 225 | 27486 | -0.025039 |
| 2 2 2 2 | 13 1 1 1 | 237 225 | 28191 | -0.014348 |
| 2 2 2 2 | 15 1 1 1 | 239 225 | 28666 | -0.015488 |
| 2 2 2 2 | 17 1 1 1 | 241 225 | 29145 | 0.012699 |
| 2 2 2 2 | 2 2 1 1 | 226 226 | 25651 | 0.017271 |
| 2 2 2 2 | 3 2 1 1 | 227 226 | 25877 | -0.025848 |
| 2 2 2 2 | 4 2 1 1 | 228 226 | 26104 | 0.028715 |
| 2 2 2 2 | 7 2 1 1 | 231 226 | 26791 | -0.026180 |
| 2 2 2 2 | 8 2 1 1 | 232 226 | 27022 | 0.014757 |
| 2 2 2 2 | 10 2 1 1 | 234 226 | 27487 | 0.017507 |
| 2 2 2 2 | 13 2 1 1 | 237 226 | 28192 | 0.009931 |
| 2 2 2 2 | 15 2 1 1 | 239 226 | 28667 | 0.010617 |
| 2 2 2 2 | 4 3 1 1 | 228 227 | 26105 | -0.014529 |
| 2 2 2 2 | 7 3 1 1 | 231 227 | 26792 | 0.012658 |
| 2 2 2 2 | 4 4 1 1 | 228 228 | 26106 | 0.009102 |
| 2 2 2 2 | 7 4 1 1 | 231 228 | 26793 | -0.009898 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | 33121 | -0.011806 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | 33378 | 0.019835 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | 33636 | -0.020986 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | 34416 | 0.028095 |
| 3 2 3 2 | 8 1 1 1 | 263 225 | 34678 | -0.012701 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | 34941 | -0.010377 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | 35205 | -0.018778 |
| 3 2 3 2 | 13 1 1 1 | 268 225 | 36003 | -0.010813 |
| 3 2 3 2 | 15 1 1 1 | 270 225 | 36540 | -0.012086 |
| 3 2 3 2 | 17 1 1 1 | 272 225 | 37081 | 0.009629 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | 32866 | 0.011806 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | 33379 | -0.010029 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | 33637 | 0.012129 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | 34417 | -0.018009 |
| 3 2 3 2 | 8 2 1 1 | 263 226 | 34679 | 0.009280 |
| 3 2 3 2 | 10 2 1 1 | 265 226 | 35206 | 0.012748 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | 32867 | -0.019835 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | 33123 | 0.010029 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | 32868 | 0.020986 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | 33124 | -0.012129 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | 32871 | -0.028095 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | 33127 | 0.018009 |
| 3 2 3 2 | 1 8 1 1 | 256 232 | 32872 | 0.012701 |
| 3 2 3 2 | 2 8 1 1 | 257 232 | 33128 | -0.009280 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | 32873 | 0.010377 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | 32874 | 0.018778 |
| 3 2 3 2 | 2 10 1 1 | 257 234 | 33130 | -0.012748 |
| 3 2 3 2 | 1 13 1 1 | 256 237 | 32877 | 0.010813 |
| 3 2 3 2 | 1 15 1 1 | 256 239 | 32879 | 0.012086 |
| 3 2 3 2 | 1 17 1 1 | 256 241 | 32881 | -0.009629 |
| 3 3 3 3 | 1 1 1 1 | 256 256 | 32896 | -0.013707 |
| 3 3 3 3 | 2 1 1 1 | 257 256 | 33152 | 0.033729 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | -0.032414 |
| 3 3 3 3 | 4 1 1 1 | 259 256 | 33667 | 0.033623 |
| 3 3 3 3 | 7 1 1 1 | 262 256 | 34447 | -0.037607 |
| 3 3 3 3 | 8 1 1 1 | 263 256 | 34709 | 0.018116 |
| 3 3 3 3 | 9 1 1 1 | 264 256 | 34972 | 0.013458 |
| 3 3 3 3 | 10 1 1 1 | 265 256 | 35236 | 0.025039 |
| 3 3 3 3 | 13 1 1 1 | 268 256 | 36034 | 0.014348 |
| 3 3 3 3 | 15 1 1 1 | 270 256 | 36571 | 0.015488 |
| 3 3 3 3 | 17 1 1 1 | 272 256 | 37112 | -0.012699 |
| 3 3 3 3 | 2 2 1 1 | 257 257 | 33153 | -0.017271 |
| 3 3 3 3 | 3 2 1 1 | 258 257 | 33410 | 0.025848 |
| 3 3 3 3 | 4 2 1 1 | 259 257 | 33668 | -0.028715 |
| 3 3 3 3 | 7 2 1 1 | 262 257 | 34448 | 0.026180 |
| 3 3 3 3 | 8 2 1 1 | 263 257 | 34710 | -0.014757 |
| 3 3 3 3 | 10 2 1 1 | 265 257 | 35237 | -0.017507 |
| 3 3 3 3 | 13 2 1 1 | 268 257 | 36035 | -0.009931 |
| 3 3 3 3 | 15 2 1 1 | 270 257 | 36572 | -0.010617 |
| 3 3 3 3 | 4 3 1 1 | 259 258 | 33669 | 0.014529 |
| 3 3 3 3 | 7 3 1 1 | 262 258 | 34449 | -0.012658 |
| 3 3 3 3 | 4 4 1 1 | 259 259 | 33670 | -0.009102 |
| 3 3 3 3 | 7 4 1 1 | 262 259 | 34450 | 0.009898 |
| 1 2 2 1 | 29 1 1 3 | 153 63 | 52732 | -0.010087 |
| 4 2 3 1 | 9 1 1 3 | 189 63 | 58870 | 0.010161 |
| 4 3 2 1 | 9 1 1 3 | 133 63 | 69188 | -0.010161 |
| 1 3 3 1 | 29 1 1 3 | 169 63 | 74606 | -0.010087 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9442
Printed all single excitations greater than 0.195472
Printed all double excitations greater than 0.008463
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.9545 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5915 %
Double Excitation Contribution : 4.4085 %
||T1||/||T2|| : 4.6566
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 4 | 170 | | -0.793832 |
| 1 1 | 4 4 | 172 | | 0.356116 |
| 1 1 | 7 4 | 175 | | -0.256956 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 7 2 1 4 | 231 170 | 26735 | 0.044391 |
| 3 1 3 1 | 7 2 1 4 | 262 170 | 34361 | 0.044391 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9094
Printed all single excitations greater than 0.195542
Printed all double excitations greater than 0.041993
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 175594
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 0.2820525421 7.6750400899
2 0.3511226964 9.5545345970
3 0.3623453256 9.8599178706
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.013139996406991
@@ 1 2 -106.944069842069382
@@ 1 3 -106.932847212921317
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6750 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3837 %
Double Excitation Contribution (+/-): 0.4843 % / 1.1320 %
||T1||/||T2|| : 7.8020
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | 0.768252 |
| 1 1 | 3 4 | 171 | | -0.498165 |
| 1 1 | 6 4 | 174 | | -0.213826 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 14 1 4 3 | 182 113 | (+) 16584 | 0.006547 |
| 1 1 1 1 | 25 1 4 3 | 193 113 | (+) 18641 | 0.005437 |
| 1 1 1 1 | 30 1 4 3 | 198 113 | (-) 19616 | -0.006174 |
| 1 1 1 1 | 1 7 4 3 | 169 119 | (-) 14315 | 0.005663 |
| 1 1 1 1 | 1 8 4 3 | 169 120 | (-) 14316 | 0.007441 |
| 1 1 1 1 | 1 13 4 3 | 169 125 | (-) 14321 | 0.006255 |
| 1 1 1 1 | 1 14 4 3 | 169 126 | (-) 14322 | 0.009329 |
| 1 1 1 1 | 3 14 4 3 | 171 126 | (-) 14661 | -0.006115 |
| 1 1 1 1 | 1 24 4 3 | 169 136 | (-) 14332 | 0.009499 |
| 1 1 1 1 | 3 24 4 3 | 171 136 | (-) 14671 | -0.006074 |
| 1 1 1 1 | 1 31 4 3 | 169 143 | (-) 14339 | 0.006476 |
| 1 1 1 1 | 6 1 4 4 | 174 169 | (-) 15220 | -0.006063 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | -0.014329 |
| 1 1 1 1 | 10 1 4 4 | 178 169 | (-) 15922 | -0.010604 |
| 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | -0.016997 |
| 1 1 1 1 | 16 1 4 4 | 184 169 | (-) 17005 | 0.015760 |
| 1 1 1 1 | 18 1 4 4 | 186 169 | (-) 17374 | -0.012889 |
| 1 1 1 1 | 22 1 4 4 | 190 169 | (-) 18124 | -0.011627 |
| 1 1 1 1 | 23 1 4 4 | 191 169 | (-) 18314 | 0.006672 |
| 1 1 1 1 | 24 1 4 4 | 192 169 | (-) 18505 | -0.005360 |
| 1 1 1 1 | 25 1 4 4 | 193 169 | (-) 18697 | 0.006977 |
| 1 1 1 1 | 28 1 4 4 | 196 169 | (-) 19279 | 0.008860 |
| 1 1 1 1 | 30 1 4 4 | 198 169 | (-) 19672 | 0.008801 |
| 1 1 1 1 | 7 3 4 4 | 175 171 | (-) 15396 | 0.008881 |
| 1 1 1 1 | 10 3 4 4 | 178 171 | (-) 15924 | 0.006537 |
| 1 1 1 1 | 13 3 4 4 | 181 171 | (-) 16461 | 0.010760 |
| 1 1 1 1 | 16 3 4 4 | 184 171 | (-) 17007 | -0.010216 |
| 1 1 1 1 | 18 3 4 4 | 186 171 | (-) 17376 | 0.007838 |
| 1 1 1 1 | 22 3 4 4 | 190 171 | (-) 18126 | 0.007925 |
| 1 1 1 1 | 28 3 4 4 | 196 171 | (-) 19281 | -0.006148 |
| 1 1 1 1 | 30 3 4 4 | 198 171 | (-) 19674 | -0.005456 |
| 2 1 2 1 | 16 1 1 3 | 240 113 | (-) 28793 | 0.005125 |
| 2 1 2 1 | 17 1 1 3 | 241 113 | (-) 29033 | 0.005095 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (+) 25369 | -0.006378 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | -0.007899 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | (+) 25594 | 0.011473 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | 0.014215 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | -0.013278 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | -0.015914 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | (+) 26047 | 0.014651 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | (-) 26047 | 0.017909 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | (+) 26734 | -0.017016 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | (-) 26734 | -0.020864 |
| 2 1 2 1 | 8 1 1 4 | 232 169 | (+) 26965 | 0.008826 |
| 2 1 2 1 | 8 1 1 4 | 232 169 | (-) 26965 | 0.010576 |
| 2 1 2 1 | 9 1 1 4 | 233 169 | (+) 27197 | 0.005206 |
| 2 1 2 1 | 9 1 1 4 | 233 169 | (-) 27197 | 0.005895 |
| 2 1 2 1 | 10 1 1 4 | 234 169 | (+) 27430 | 0.011669 |
| 2 1 2 1 | 10 1 1 4 | 234 169 | (-) 27430 | 0.014147 |
| 2 1 2 1 | 13 1 1 4 | 237 169 | (+) 28135 | 0.006833 |
| 2 1 2 1 | 13 1 1 4 | 237 169 | (-) 28135 | 0.008288 |
| 2 1 2 1 | 15 1 1 4 | 239 169 | (+) 28610 | 0.007962 |
| 2 1 2 1 | 15 1 1 4 | 239 169 | (-) 28610 | 0.010488 |
| 2 1 2 1 | 17 1 1 4 | 241 169 | (+) 29089 | -0.005334 |
| 2 1 2 1 | 17 1 1 4 | 241 169 | (-) 29089 | -0.005718 |
| 2 1 2 1 | 18 1 1 4 | 242 169 | (+) 29330 | 0.005344 |
| 2 1 2 1 | 18 1 1 4 | 242 169 | (-) 29330 | 0.007169 |
| 2 1 2 1 | 7 2 1 4 | 231 170 | (-) 26735 | -0.005516 |
| 2 1 2 1 | 1 3 1 4 | 225 171 | (-) 25371 | 0.005091 |
| 2 1 2 1 | 2 3 1 4 | 226 171 | (+) 25596 | -0.007179 |
| 2 1 2 1 | 2 3 1 4 | 226 171 | (-) 25596 | -0.009389 |
| 2 1 2 1 | 3 3 1 4 | 227 171 | (+) 25822 | 0.008096 |
| 2 1 2 1 | 3 3 1 4 | 227 171 | (-) 25822 | 0.009999 |
| 2 1 2 1 | 4 3 1 4 | 228 171 | (+) 26049 | -0.009631 |
| 2 1 2 1 | 4 3 1 4 | 228 171 | (-) 26049 | -0.012139 |
| 2 1 2 1 | 7 3 1 4 | 231 171 | (+) 26736 | 0.010537 |
| 2 1 2 1 | 7 3 1 4 | 231 171 | (-) 26736 | 0.013206 |
| 2 1 2 1 | 8 3 1 4 | 232 171 | (+) 26967 | -0.006316 |
| 2 1 2 1 | 8 3 1 4 | 232 171 | (-) 26967 | -0.007548 |
| 2 1 2 1 | 10 3 1 4 | 234 171 | (+) 27432 | -0.007559 |
| 2 1 2 1 | 10 3 1 4 | 234 171 | (-) 27432 | -0.009231 |
| 2 1 2 1 | 13 3 1 4 | 237 171 | (-) 28137 | -0.005432 |
| 2 1 2 1 | 15 3 1 4 | 239 171 | (+) 28612 | -0.005215 |
| 2 1 2 1 | 15 3 1 4 | 239 171 | (-) 28612 | -0.006878 |
| 2 1 2 1 | 4 6 1 4 | 228 174 | (-) 26052 | -0.005756 |
| 2 1 2 1 | 7 6 1 4 | 231 174 | (-) 26739 | 0.005310 |
| 3 1 3 1 | 16 1 1 3 | 271 113 | (-) 36698 | 0.005125 |
| 3 1 3 1 | 17 1 1 3 | 272 113 | (-) 36969 | 0.005095 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (+) 32809 | -0.006378 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | -0.007899 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | (+) 33065 | 0.011473 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | 0.014215 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | -0.013278 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | -0.015914 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | (+) 33580 | 0.014651 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | (-) 33580 | 0.017909 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | (+) 34360 | -0.017016 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | (-) 34360 | -0.020864 |
| 3 1 3 1 | 8 1 1 4 | 263 169 | (+) 34622 | 0.008826 |
| 3 1 3 1 | 8 1 1 4 | 263 169 | (-) 34622 | 0.010576 |
| 3 1 3 1 | 9 1 1 4 | 264 169 | (+) 34885 | 0.005206 |
| 3 1 3 1 | 9 1 1 4 | 264 169 | (-) 34885 | 0.005895 |
| 3 1 3 1 | 10 1 1 4 | 265 169 | (+) 35149 | 0.011669 |
| 3 1 3 1 | 10 1 1 4 | 265 169 | (-) 35149 | 0.014147 |
| 3 1 3 1 | 13 1 1 4 | 268 169 | (+) 35947 | 0.006833 |
| 3 1 3 1 | 13 1 1 4 | 268 169 | (-) 35947 | 0.008288 |
| 3 1 3 1 | 15 1 1 4 | 270 169 | (+) 36484 | 0.007962 |
| 3 1 3 1 | 15 1 1 4 | 270 169 | (-) 36484 | 0.010488 |
| 3 1 3 1 | 17 1 1 4 | 272 169 | (+) 37025 | -0.005334 |
| 3 1 3 1 | 17 1 1 4 | 272 169 | (-) 37025 | -0.005718 |
| 3 1 3 1 | 18 1 1 4 | 273 169 | (+) 37297 | 0.005344 |
| 3 1 3 1 | 18 1 1 4 | 273 169 | (-) 37297 | 0.007169 |
| 3 1 3 1 | 7 2 1 4 | 262 170 | (-) 34361 | -0.005516 |
| 3 1 3 1 | 1 3 1 4 | 256 171 | (-) 32811 | 0.005091 |
| 3 1 3 1 | 2 3 1 4 | 257 171 | (+) 33067 | -0.007179 |
| 3 1 3 1 | 2 3 1 4 | 257 171 | (-) 33067 | -0.009389 |
| 3 1 3 1 | 3 3 1 4 | 258 171 | (+) 33324 | 0.008096 |
| 3 1 3 1 | 3 3 1 4 | 258 171 | (-) 33324 | 0.009999 |
| 3 1 3 1 | 4 3 1 4 | 259 171 | (+) 33582 | -0.009631 |
| 3 1 3 1 | 4 3 1 4 | 259 171 | (-) 33582 | -0.012139 |
| 3 1 3 1 | 7 3 1 4 | 262 171 | (+) 34362 | 0.010537 |
| 3 1 3 1 | 7 3 1 4 | 262 171 | (-) 34362 | 0.013206 |
| 3 1 3 1 | 8 3 1 4 | 263 171 | (+) 34624 | -0.006316 |
| 3 1 3 1 | 8 3 1 4 | 263 171 | (-) 34624 | -0.007548 |
| 3 1 3 1 | 10 3 1 4 | 265 171 | (+) 35151 | -0.007559 |
| 3 1 3 1 | 10 3 1 4 | 265 171 | (-) 35151 | -0.009231 |
| 3 1 3 1 | 13 3 1 4 | 268 171 | (-) 35949 | -0.005432 |
| 3 1 3 1 | 15 3 1 4 | 270 171 | (+) 36486 | -0.005215 |
| 3 1 3 1 | 15 3 1 4 | 270 171 | (-) 36486 | -0.006878 |
| 3 1 3 1 | 4 6 1 4 | 259 174 | (-) 33585 | -0.005756 |
| 3 1 3 1 | 7 6 1 4 | 262 174 | (-) 34365 | 0.005310 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9464
Printed all single excitations greater than 0.198377
Printed all double excitations greater than 0.005085
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5545 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7025 %
Double Excitation Contribution (+/-): 0.4716 % / 0.8259 %
||T1||/||T2|| : 8.7219
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 | 225 | | 0.497961 |
| 2 2 | 2 1 | 226 | | -0.392300 |
| 3 3 | 1 1 | 256 | | 0.497961 |
| 3 3 | 2 1 | 257 | | -0.392300 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 14 1 3 | 225 126 | (-) 25326 | 0.005594 |
| 2 1 2 1 | 1 24 1 3 | 225 136 | (-) 25336 | 0.004872 |
| 2 1 2 1 | 1 7 1 4 | 225 175 | (+) 25375 | -0.007261 |
| 2 1 2 1 | 1 7 1 4 | 225 175 | (-) 25375 | 0.007411 |
| 2 1 2 1 | 2 7 1 4 | 226 175 | (+) 25600 | 0.005677 |
| 2 1 2 1 | 2 7 1 4 | 226 175 | (-) 25600 | -0.004810 |
| 2 1 2 1 | 1 10 1 4 | 225 178 | (+) 25378 | -0.005003 |
| 2 1 2 1 | 1 10 1 4 | 225 178 | (-) 25378 | 0.005554 |
| 2 1 2 1 | 1 13 1 4 | 225 181 | (+) 25381 | -0.007294 |
| 2 1 2 1 | 1 13 1 4 | 225 181 | (-) 25381 | 0.008274 |
| 2 1 2 1 | 2 13 1 4 | 226 181 | (+) 25606 | 0.005604 |
| 2 1 2 1 | 2 13 1 4 | 226 181 | (-) 25606 | -0.006056 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | 0.006633 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | -0.007551 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | -0.005235 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | 0.005819 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | -0.005744 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | 0.006730 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | (-) 25611 | -0.004647 |
| 2 1 2 1 | 1 22 1 4 | 225 190 | (-) 25390 | 0.005054 |
| 2 1 2 1 | 1 30 1 4 | 225 198 | (-) 25398 | -0.004785 |
| 3 1 3 1 | 1 14 1 3 | 256 126 | (-) 32766 | 0.005594 |
| 3 1 3 1 | 1 24 1 3 | 256 136 | (-) 32776 | 0.004872 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | (+) 32815 | -0.007261 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | (-) 32815 | 0.007411 |
| 3 1 3 1 | 2 7 1 4 | 257 175 | (+) 33071 | 0.005677 |
| 3 1 3 1 | 2 7 1 4 | 257 175 | (-) 33071 | -0.004810 |
| 3 1 3 1 | 1 10 1 4 | 256 178 | (+) 32818 | -0.005003 |
| 3 1 3 1 | 1 10 1 4 | 256 178 | (-) 32818 | 0.005554 |
| 3 1 3 1 | 1 13 1 4 | 256 181 | (+) 32821 | -0.007294 |
| 3 1 3 1 | 1 13 1 4 | 256 181 | (-) 32821 | 0.008274 |
| 3 1 3 1 | 2 13 1 4 | 257 181 | (+) 33077 | 0.005604 |
| 3 1 3 1 | 2 13 1 4 | 257 181 | (-) 33077 | -0.006056 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | 0.006633 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | -0.007551 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | -0.005235 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | 0.005819 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | -0.005744 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | 0.006730 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | (-) 33082 | -0.004647 |
| 3 1 3 1 | 1 22 1 4 | 256 190 | (-) 32830 | 0.005054 |
| 3 1 3 1 | 1 30 1 4 | 256 198 | (-) 32838 | -0.004785 |
| 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | 0.006179 |
| 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | -0.010759 |
| 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | 0.011778 |
| 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | -0.016170 |
| 2 2 2 2 | 8 1 1 1 | 232 225 | (-) 27021 | 0.007615 |
| 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | 0.006138 |
| 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | 0.011260 |
| 2 2 2 2 | 13 1 1 1 | 237 225 | (-) 28191 | 0.006544 |
| 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | 0.007139 |
| 2 2 2 2 | 17 1 1 1 | 241 225 | (-) 29145 | -0.005857 |
| 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | 0.005970 |
| 2 2 2 2 | 4 2 1 1 | 228 226 | (-) 26104 | -0.007450 |
| 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | 0.011707 |
| 2 2 2 2 | 8 2 1 1 | 232 226 | (-) 27022 | -0.006041 |
| 2 2 2 2 | 10 2 1 1 | 234 226 | (-) 27487 | -0.008645 |
| 2 2 2 2 | 13 2 1 1 | 237 226 | (-) 28192 | -0.005111 |
| 2 2 2 2 | 15 2 1 1 | 239 226 | (-) 28667 | -0.005648 |
| 2 2 2 2 | 7 3 1 1 | 231 227 | (-) 26792 | -0.004994 |
| 3 2 3 2 | 1 1 1 1 | 256 225 | (+) 32865 | -0.008987 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | (+) 33121 | 0.011291 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | (-) 33121 | 0.004961 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | -0.010691 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | -0.008648 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | 0.010776 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | 0.009264 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | -0.011653 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | -0.012659 |
| 3 2 3 2 | 8 1 1 1 | 263 225 | (+) 34678 | 0.005323 |
| 3 2 3 2 | 8 1 1 1 | 263 225 | (-) 34678 | 0.005747 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | 0.004725 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | (+) 35205 | 0.007294 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | (-) 35205 | 0.008561 |
| 3 2 3 2 | 13 1 1 1 | 268 225 | (-) 36003 | 0.004945 |
| 3 2 3 2 | 15 1 1 1 | 270 225 | (+) 36540 | 0.004663 |
| 3 2 3 2 | 15 1 1 1 | 270 225 | (-) 36540 | 0.005546 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | (+) 32866 | 0.011291 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | (-) 32866 | -0.004961 |
| 3 2 3 2 | 2 2 1 1 | 257 226 | (+) 33122 | -0.012574 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | 0.009480 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | 0.004766 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | (+) 33637 | -0.010586 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | (-) 33637 | -0.005885 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | 0.009156 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | 0.009053 |
| 3 2 3 2 | 8 2 1 1 | 263 226 | (+) 34679 | -0.005229 |
| 3 2 3 2 | 8 2 1 1 | 263 226 | (-) 34679 | -0.004658 |
| 3 2 3 2 | 10 2 1 1 | 265 226 | (+) 35206 | -0.005818 |
| 3 2 3 2 | 10 2 1 1 | 265 226 | (-) 35206 | -0.006541 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | -0.010691 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | 0.008648 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | 0.009480 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | -0.004766 |
| 3 2 3 2 | 3 3 1 1 | 258 227 | (+) 33380 | -0.006808 |
| 3 2 3 2 | 4 3 1 1 | 259 227 | (+) 33638 | 0.005677 |
| 3 2 3 2 | 7 3 1 1 | 262 227 | (+) 34418 | -0.005163 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | 0.010776 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | -0.009264 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | (+) 33124 | -0.010586 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | (-) 33124 | 0.005885 |
| 3 2 3 2 | 3 4 1 1 | 258 228 | (+) 33381 | 0.005677 |
| 3 2 3 2 | 4 4 1 1 | 259 228 | (+) 33639 | -0.007430 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | -0.011653 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | 0.012659 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | 0.009156 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | -0.009053 |
| 3 2 3 2 | 3 7 1 1 | 258 231 | (+) 33384 | -0.005163 |
| 3 2 3 2 | 1 8 1 1 | 256 232 | (+) 32872 | 0.005323 |
| 3 2 3 2 | 1 8 1 1 | 256 232 | (-) 32872 | -0.005747 |
| 3 2 3 2 | 2 8 1 1 | 257 232 | (+) 33128 | -0.005229 |
| 3 2 3 2 | 2 8 1 1 | 257 232 | (-) 33128 | 0.004658 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | -0.004725 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | (+) 32874 | 0.007294 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | (-) 32874 | -0.008561 |
| 3 2 3 2 | 2 10 1 1 | 257 234 | (+) 33130 | -0.005818 |
| 3 2 3 2 | 2 10 1 1 | 257 234 | (-) 33130 | 0.006541 |
| 3 2 3 2 | 1 13 1 1 | 256 237 | (-) 32877 | -0.004945 |
| 3 2 3 2 | 1 15 1 1 | 256 239 | (+) 32879 | 0.004663 |
| 3 2 3 2 | 1 15 1 1 | 256 239 | (-) 32879 | -0.005546 |
| 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | 0.006179 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | -0.010759 |
| 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | 0.011778 |
| 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | -0.016170 |
| 3 3 3 3 | 8 1 1 1 | 263 256 | (-) 34709 | 0.007615 |
| 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | 0.006138 |
| 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | 0.011260 |
| 3 3 3 3 | 13 1 1 1 | 268 256 | (-) 36034 | 0.006544 |
| 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | 0.007139 |
| 3 3 3 3 | 17 1 1 1 | 272 256 | (-) 37112 | -0.005857 |
| 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | 0.005970 |
| 3 3 3 3 | 4 2 1 1 | 259 257 | (-) 33668 | -0.007450 |
| 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | 0.011707 |
| 3 3 3 3 | 8 2 1 1 | 263 257 | (-) 34710 | -0.006041 |
| 3 3 3 3 | 10 2 1 1 | 265 257 | (-) 35237 | -0.008645 |
| 3 3 3 3 | 13 2 1 1 | 268 257 | (-) 36035 | -0.005111 |
| 3 3 3 3 | 15 2 1 1 | 270 257 | (-) 36572 | -0.005648 |
| 3 3 3 3 | 7 3 1 1 | 262 258 | (-) 34449 | -0.004994 |
| 1 2 2 1 | 29 1 1 3 | 153 63 | (-) 52732 | 0.004686 |
| 4 2 3 1 | 9 1 1 3 | 189 63 | (-) 58870 | -0.004686 |
| 4 3 2 1 | 9 1 1 3 | 133 63 | (-) 69188 | -0.004686 |
| 1 3 3 1 | 29 1 1 3 | 169 63 | (-) 74606 | -0.004686 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9010
Printed all single excitations greater than 0.198698
Printed all double excitations greater than 0.004556
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.8599 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4412 %
Double Excitation Contribution (+/-): 0.4703 % / 1.0885 %
||T1||/||T2|| : 7.9469
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 4 | 170 | | -0.789853 |
| 1 1 | 4 4 | 172 | | 0.372858 |
| 1 1 | 7 4 | 175 | | -0.293907 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 14 2 4 3 | 182 114 | (+) 16585 | -0.006557 |
| 1 1 1 1 | 24 2 4 3 | 192 114 | (-) 18450 | 0.005059 |
| 1 1 1 1 | 25 2 4 3 | 193 114 | (+) 18642 | -0.005257 |
| 1 1 1 1 | 30 2 4 3 | 198 114 | (-) 19617 | 0.006053 |
| 1 1 1 1 | 2 7 4 3 | 170 119 | (-) 14484 | -0.005872 |
| 1 1 1 1 | 2 8 4 3 | 170 120 | (-) 14485 | -0.007416 |
| 1 1 1 1 | 2 13 4 3 | 170 125 | (-) 14490 | -0.006933 |
| 1 1 1 1 | 2 14 4 3 | 170 126 | (-) 14491 | -0.009307 |
| 1 1 1 1 | 2 24 4 3 | 170 136 | (-) 14501 | -0.009961 |
| 1 1 1 1 | 2 31 4 3 | 170 143 | (-) 14508 | -0.006800 |
| 1 1 1 1 | 6 2 4 4 | 174 170 | (-) 15221 | 0.005625 |
| 1 1 1 1 | 7 2 4 4 | 175 170 | (-) 15395 | 0.014543 |
| 1 1 1 1 | 10 2 4 4 | 178 170 | (-) 15923 | 0.011701 |
| 1 1 1 1 | 13 2 4 4 | 181 170 | (-) 16460 | 0.017967 |
| 1 1 1 1 | 15 2 4 4 | 183 170 | (-) 16823 | 0.005532 |
| 1 1 1 1 | 16 2 4 4 | 184 170 | (-) 17006 | -0.016110 |
| 1 1 1 1 | 18 2 4 4 | 186 170 | (-) 17375 | 0.014862 |
| 1 1 1 1 | 22 2 4 4 | 190 170 | (-) 18125 | 0.010765 |
| 1 1 1 1 | 23 2 4 4 | 191 170 | (-) 18315 | -0.006330 |
| 1 1 1 1 | 24 2 4 4 | 192 170 | (-) 18506 | 0.006116 |
| 1 1 1 1 | 25 2 4 4 | 193 170 | (-) 18698 | -0.005689 |
| 1 1 1 1 | 28 2 4 4 | 196 170 | (-) 19280 | -0.007963 |
| 1 1 1 1 | 30 2 4 4 | 198 170 | (-) 19673 | -0.009897 |
| 1 1 1 1 | 7 4 4 4 | 175 172 | (-) 15397 | -0.006985 |
| 1 1 1 1 | 10 4 4 4 | 178 172 | (-) 15925 | -0.005067 |
| 1 1 1 1 | 13 4 4 4 | 181 172 | (-) 16462 | -0.008216 |
| 1 1 1 1 | 16 4 4 4 | 184 172 | (-) 17008 | 0.007470 |
| 1 1 1 1 | 18 4 4 4 | 186 172 | (-) 17377 | -0.006442 |
| 1 1 1 1 | 22 4 4 4 | 190 172 | (-) 18127 | -0.005302 |
| 1 1 1 1 | 13 7 4 4 | 181 175 | (-) 16465 | 0.005745 |
| 1 1 1 1 | 16 7 4 4 | 184 175 | (-) 17011 | -0.005606 |
| 1 1 1 1 | 18 7 4 4 | 186 175 | (-) 17380 | 0.006172 |
| 2 1 2 1 | 16 2 1 3 | 240 114 | (-) 28794 | -0.005343 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | (-) 26734 | -0.005019 |
| 2 1 2 1 | 1 2 1 4 | 225 170 | (+) 25370 | 0.006369 |
| 2 1 2 1 | 1 2 1 4 | 225 170 | (-) 25370 | 0.008238 |
| 2 1 2 1 | 2 2 1 4 | 226 170 | (+) 25595 | -0.011380 |
| 2 1 2 1 | 2 2 1 4 | 226 170 | (-) 25595 | -0.013742 |
| 2 1 2 1 | 3 2 1 4 | 227 170 | (+) 25821 | 0.014067 |
| 2 1 2 1 | 3 2 1 4 | 227 170 | (-) 25821 | 0.017130 |
| 2 1 2 1 | 4 2 1 4 | 228 170 | (+) 26048 | -0.013553 |
| 2 1 2 1 | 4 2 1 4 | 228 170 | (-) 26048 | -0.016343 |
| 2 1 2 1 | 7 2 1 4 | 231 170 | (+) 26735 | 0.018238 |
| 2 1 2 1 | 7 2 1 4 | 231 170 | (-) 26735 | 0.022208 |
| 2 1 2 1 | 8 2 1 4 | 232 170 | (+) 26966 | -0.006918 |
| 2 1 2 1 | 8 2 1 4 | 232 170 | (-) 26966 | -0.008658 |
| 2 1 2 1 | 9 2 1 4 | 233 170 | (+) 27198 | -0.007360 |
| 2 1 2 1 | 9 2 1 4 | 233 170 | (-) 27198 | -0.007903 |
| 2 1 2 1 | 10 2 1 4 | 234 170 | (+) 27431 | -0.011753 |
| 2 1 2 1 | 10 2 1 4 | 234 170 | (-) 27431 | -0.014284 |
| 2 1 2 1 | 13 2 1 4 | 237 170 | (+) 28136 | -0.006781 |
| 2 1 2 1 | 13 2 1 4 | 237 170 | (-) 28136 | -0.008273 |
| 2 1 2 1 | 15 2 1 4 | 239 170 | (+) 28611 | -0.007790 |
| 2 1 2 1 | 15 2 1 4 | 239 170 | (-) 28611 | -0.010401 |
| 2 1 2 1 | 17 2 1 4 | 241 170 | (+) 29090 | 0.006224 |
| 2 1 2 1 | 17 2 1 4 | 241 170 | (-) 29090 | 0.006465 |
| 2 1 2 1 | 18 2 1 4 | 242 170 | (+) 29331 | -0.005157 |
| 2 1 2 1 | 18 2 1 4 | 242 170 | (-) 29331 | -0.007064 |
| 2 1 2 1 | 2 4 1 4 | 226 172 | (+) 25597 | 0.005646 |
| 2 1 2 1 | 2 4 1 4 | 226 172 | (-) 25597 | 0.006411 |
| 2 1 2 1 | 3 4 1 4 | 227 172 | (+) 25823 | -0.005544 |
| 2 1 2 1 | 3 4 1 4 | 227 172 | (-) 25823 | -0.007832 |
| 2 1 2 1 | 4 4 1 4 | 228 172 | (+) 26050 | 0.006859 |
| 2 1 2 1 | 4 4 1 4 | 228 172 | (-) 26050 | 0.008000 |
| 2 1 2 1 | 7 4 1 4 | 231 172 | (+) 26737 | -0.007928 |
| 2 1 2 1 | 7 4 1 4 | 231 172 | (-) 26737 | -0.010329 |
| 2 1 2 1 | 10 4 1 4 | 234 172 | (+) 27433 | 0.005408 |
| 2 1 2 1 | 10 4 1 4 | 234 172 | (-) 27433 | 0.006728 |
| 2 1 2 1 | 15 4 1 4 | 239 172 | (-) 28613 | 0.005062 |
| 2 1 2 1 | 2 7 1 4 | 226 175 | (-) 25600 | -0.005104 |
| 2 1 2 1 | 3 7 1 4 | 227 175 | (-) 25826 | 0.006516 |
| 2 1 2 1 | 4 7 1 4 | 228 175 | (-) 26053 | -0.005061 |
| 2 1 2 1 | 7 7 1 4 | 231 175 | (+) 26740 | 0.006154 |
| 2 1 2 1 | 7 7 1 4 | 231 175 | (-) 26740 | 0.008294 |
| 2 1 2 1 | 10 7 1 4 | 234 175 | (-) 27436 | -0.005029 |
| 3 1 3 1 | 16 2 1 3 | 271 114 | (-) 36699 | -0.005343 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | (-) 34360 | -0.005019 |
| 3 1 3 1 | 1 2 1 4 | 256 170 | (+) 32810 | 0.006369 |
| 3 1 3 1 | 1 2 1 4 | 256 170 | (-) 32810 | 0.008238 |
| 3 1 3 1 | 2 2 1 4 | 257 170 | (+) 33066 | -0.011380 |
| 3 1 3 1 | 2 2 1 4 | 257 170 | (-) 33066 | -0.013742 |
| 3 1 3 1 | 3 2 1 4 | 258 170 | (+) 33323 | 0.014067 |
| 3 1 3 1 | 3 2 1 4 | 258 170 | (-) 33323 | 0.017130 |
| 3 1 3 1 | 4 2 1 4 | 259 170 | (+) 33581 | -0.013553 |
| 3 1 3 1 | 4 2 1 4 | 259 170 | (-) 33581 | -0.016343 |
| 3 1 3 1 | 7 2 1 4 | 262 170 | (+) 34361 | 0.018238 |
| 3 1 3 1 | 7 2 1 4 | 262 170 | (-) 34361 | 0.022208 |
| 3 1 3 1 | 8 2 1 4 | 263 170 | (+) 34623 | -0.006918 |
| 3 1 3 1 | 8 2 1 4 | 263 170 | (-) 34623 | -0.008658 |
| 3 1 3 1 | 9 2 1 4 | 264 170 | (+) 34886 | -0.007360 |
| 3 1 3 1 | 9 2 1 4 | 264 170 | (-) 34886 | -0.007903 |
| 3 1 3 1 | 10 2 1 4 | 265 170 | (+) 35150 | -0.011753 |
| 3 1 3 1 | 10 2 1 4 | 265 170 | (-) 35150 | -0.014284 |
| 3 1 3 1 | 13 2 1 4 | 268 170 | (+) 35948 | -0.006781 |
| 3 1 3 1 | 13 2 1 4 | 268 170 | (-) 35948 | -0.008273 |
| 3 1 3 1 | 15 2 1 4 | 270 170 | (+) 36485 | -0.007790 |
| 3 1 3 1 | 15 2 1 4 | 270 170 | (-) 36485 | -0.010401 |
| 3 1 3 1 | 17 2 1 4 | 272 170 | (+) 37026 | 0.006224 |
| 3 1 3 1 | 17 2 1 4 | 272 170 | (-) 37026 | 0.006465 |
| 3 1 3 1 | 18 2 1 4 | 273 170 | (+) 37298 | -0.005157 |
| 3 1 3 1 | 18 2 1 4 | 273 170 | (-) 37298 | -0.007064 |
| 3 1 3 1 | 2 4 1 4 | 257 172 | (+) 33068 | 0.005646 |
| 3 1 3 1 | 2 4 1 4 | 257 172 | (-) 33068 | 0.006411 |
| 3 1 3 1 | 3 4 1 4 | 258 172 | (+) 33325 | -0.005544 |
| 3 1 3 1 | 3 4 1 4 | 258 172 | (-) 33325 | -0.007832 |
| 3 1 3 1 | 4 4 1 4 | 259 172 | (+) 33583 | 0.006859 |
| 3 1 3 1 | 4 4 1 4 | 259 172 | (-) 33583 | 0.008000 |
| 3 1 3 1 | 7 4 1 4 | 262 172 | (+) 34363 | -0.007928 |
| 3 1 3 1 | 7 4 1 4 | 262 172 | (-) 34363 | -0.010329 |
| 3 1 3 1 | 10 4 1 4 | 265 172 | (+) 35152 | 0.005408 |
| 3 1 3 1 | 10 4 1 4 | 265 172 | (-) 35152 | 0.006728 |
| 3 1 3 1 | 15 4 1 4 | 270 172 | (-) 36487 | 0.005062 |
| 3 1 3 1 | 2 7 1 4 | 257 175 | (-) 33071 | -0.005104 |
| 3 1 3 1 | 3 7 1 4 | 258 175 | (-) 33328 | 0.006516 |
| 3 1 3 1 | 4 7 1 4 | 259 175 | (-) 33586 | -0.005061 |
| 3 1 3 1 | 7 7 1 4 | 262 175 | (+) 34366 | 0.006154 |
| 3 1 3 1 | 7 7 1 4 | 262 175 | (-) 34366 | 0.008294 |
| 3 1 3 1 | 10 7 1 4 | 265 175 | (-) 35155 | -0.005029 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9273
Printed all single excitations greater than 0.198435
Printed all double excitations greater than 0.004994
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 80948
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 0.2950747389 8.0293920904
2 0.3528536571 9.6016364324
3 0.3764050547 10.2425025615
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.000117799601881
@@ 2 2 -106.942338881417200
@@ 2 3 -106.918787483804962
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0294 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3681 %
Double Excitation Contribution : 4.6319 %
||T1||/||T2|| : 4.5375
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 | 125 | | 0.770774 |
| 1 2 | 3 1 | 127 | | -0.485109 |
| 1 2 | 6 1 | 130 | | -0.203457 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 15 1 4 | 20 183 | 35692 | 0.045611 |
| 2 1 1 1 | 23 15 1 4 | 23 183 | 35695 | -0.051903 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9357
Printed all single excitations greater than 0.195313
Printed all double excitations greater than 0.043044
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6016 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5795 %
Double Excitation Contribution : 4.4205 %
||T1||/||T2|| : 4.6499
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.758803 |
| 2 1 | 2 4 | 95 | | -0.528173 |
| 2 1 | 3 4 | 96 | | 0.220945 |
| 2 1 | 4 4 | 97 | | -0.207246 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 49 25 1 3 | 173 137 | 26829 | -0.042489 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.195530
Printed all double excitations greater than 0.042050
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.2425 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5459 %
Double Excitation Contribution : 4.4541 %
||T1||/||T2|| : 4.6315
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 | 126 | | 0.812701 |
| 1 2 | 4 1 | 128 | | -0.371345 |
| 1 2 | 7 1 | 131 | | 0.251189 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 16 4 4 | 109 184 | 35977 | -0.044176 |
| 2 1 1 1 | 17 16 4 4 | 110 184 | 35978 | 0.042927 |
| 2 1 1 1 | 20 16 4 4 | 113 184 | 35981 | -0.056076 |
| 1 1 2 1 | 20 16 1 4 | 144 184 | 36012 | -0.043918 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9329
Printed all single excitations greater than 0.195495
Printed all double excitations greater than 0.042209
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 161700
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 0.2918150844 7.9406923785
2 0.3505735334 9.5395911103
3 0.3734743021 10.1627527265
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.003377454135062
@@ 2 2 -106.944619005117744
@@ 2 3 -106.921718236404132
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9407 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4995 %
Double Excitation Contribution (+/-): 0.3744 % / 1.1261 %
||T1||/||T2|| : 8.1021
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 | 125 | | 0.767824 |
| 1 2 | 2 1 | 126 | | 0.205541 |
| 1 2 | 3 1 | 127 | | -0.491554 |
| 1 2 | 6 1 | 130 | | -0.208572 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | 0.025354 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9579
Printed all single excitations greater than 0.198494
Printed all double excitations greater than 0.024499
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5396 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4673 %
Double Excitation Contribution (+/-): 0.4429 % / 1.0897 %
||T1||/||T2|| : 8.0154
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.754279 |
| 2 1 | 2 4 | 95 | | -0.544372 |
| 2 1 | 3 4 | 96 | | 0.234640 |
| 2 1 | 4 4 | 97 | | -0.224623 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 36 4 2 | 94 92 | (-) 17930 | 0.005917 |
| 2 1 1 1 | 30 25 2 3 | 61 137 | (-) 26717 | 0.005808 |
| 2 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | 0.007246 |
| 2 1 1 1 | 5 25 3 3 | 67 137 | (-) 26723 | 0.006420 |
| 2 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | -0.006370 |
| 2 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | 0.008969 |
| 2 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | 0.009362 |
| 2 1 1 1 | 17 25 3 3 | 79 137 | (+) 26735 | -0.005135 |
| 2 1 1 1 | 23 25 3 3 | 85 137 | (-) 26741 | 0.006367 |
| 2 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | 0.005931 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.014923 |
| 2 1 1 1 | 27 25 4 3 | 120 137 | (-) 26776 | 0.010827 |
| 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.017059 |
| 2 1 1 1 | 2 26 1 3 | 2 138 | (+) 26854 | -0.006673 |
| 2 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.007685 |
| 2 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | 0.011623 |
| 2 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.013469 |
| 2 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | -0.013732 |
| 2 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | 0.015958 |
| 2 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | 0.014052 |
| 2 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | -0.016532 |
| 2 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.017304 |
| 2 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.020748 |
| 2 1 1 1 | 9 26 1 3 | 9 138 | (+) 26861 | 0.007689 |
| 2 1 1 1 | 9 26 1 3 | 9 138 | (-) 26861 | -0.009239 |
| 2 1 1 1 | 10 26 1 3 | 10 138 | (+) 26862 | 0.005900 |
| 2 1 1 1 | 10 26 1 3 | 10 138 | (-) 26862 | -0.006464 |
| 2 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | 0.011329 |
| 2 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | -0.013611 |
| 2 1 1 1 | 14 26 1 3 | 14 138 | (+) 26866 | 0.006570 |
| 2 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | -0.007923 |
| 2 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | 0.007630 |
| 2 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | -0.010032 |
| 2 1 1 1 | 18 26 1 3 | 18 138 | (+) 26870 | -0.005460 |
| 2 1 1 1 | 18 26 1 3 | 18 138 | (-) 26870 | 0.005731 |
| 2 1 1 1 | 19 26 1 3 | 19 138 | (+) 26871 | 0.005039 |
| 2 1 1 1 | 19 26 1 3 | 19 138 | (-) 26871 | -0.006810 |
| 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | -0.010101 |
| 2 1 1 1 | 14 27 1 3 | 14 139 | (-) 27062 | -0.007250 |
| 2 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.011837 |
| 2 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | 0.010952 |
| 2 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | -0.008803 |
| 2 1 1 1 | 26 27 1 3 | 26 139 | (-) 27074 | -0.008129 |
| 2 1 1 1 | 29 27 1 3 | 29 139 | (-) 27077 | 0.004992 |
| 2 1 1 1 | 1 27 2 3 | 32 139 | (-) 27080 | 0.006191 |
| 2 1 1 1 | 3 27 2 3 | 34 139 | (-) 27082 | 0.005928 |
| 2 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | 0.009126 |
| 2 1 1 1 | 1 27 3 3 | 63 139 | (+) 27111 | 0.006321 |
| 2 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | -0.010695 |
| 2 1 1 1 | 2 27 3 3 | 64 139 | (+) 27112 | -0.007569 |
| 2 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | 0.012582 |
| 2 1 1 1 | 5 27 3 3 | 67 139 | (+) 27115 | 0.011535 |
| 2 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | -0.014485 |
| 2 1 1 1 | 6 27 3 3 | 68 139 | (+) 27116 | -0.005866 |
| 2 1 1 1 | 6 27 3 3 | 68 139 | (-) 27116 | 0.007595 |
| 2 1 1 1 | 8 27 3 3 | 70 139 | (+) 27118 | -0.008188 |
| 2 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | 0.009823 |
| 2 1 1 1 | 11 27 3 3 | 73 139 | (-) 27121 | 0.005721 |
| 2 1 1 1 | 13 27 3 3 | 75 139 | (+) 27123 | -0.005752 |
| 2 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | 0.007267 |
| 2 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | -0.005512 |
| 2 1 1 1 | 31 27 3 3 | 93 139 | (+) 27141 | -0.008498 |
| 2 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | 0.009968 |
| 2 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | 0.009303 |
| 2 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | -0.011021 |
| 2 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | -0.010731 |
| 2 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | 0.012601 |
| 2 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | 0.011829 |
| 2 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | -0.014372 |
| 2 1 1 1 | 6 27 4 3 | 99 139 | (+) 27147 | -0.006410 |
| 2 1 1 1 | 6 27 4 3 | 99 139 | (-) 27147 | 0.007494 |
| 2 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | -0.008083 |
| 2 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | 0.009717 |
| 2 1 1 1 | 11 27 4 3 | 104 139 | (-) 27152 | 0.005672 |
| 2 1 1 1 | 13 27 4 3 | 106 139 | (+) 27154 | -0.005515 |
| 2 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | 0.007204 |
| 2 1 1 1 | 14 28 4 3 | 107 140 | (-) 27351 | 0.005173 |
| 2 1 1 1 | 17 30 2 3 | 48 142 | (-) 27684 | 0.005403 |
| 2 1 1 1 | 20 30 2 3 | 51 142 | (-) 27687 | -0.005024 |
| 2 1 1 1 | 17 30 3 3 | 79 142 | (-) 27715 | 0.005552 |
| 2 1 1 1 | 20 30 3 3 | 82 142 | (-) 27718 | -0.005103 |
| 1 1 2 1 | 12 36 1 2 | 136 92 | (-) 17972 | -0.005089 |
| 1 1 2 1 | 43 36 1 2 | 167 92 | (-) 18003 | -0.005089 |
| 1 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | -0.015354 |
| 1 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | 0.013344 |
| 1 1 2 1 | 8 25 1 3 | 132 137 | (-) 26788 | 0.010758 |
| 1 1 2 1 | 9 25 1 3 | 133 137 | (-) 26789 | -0.006293 |
| 1 1 2 1 | 10 25 1 3 | 134 137 | (-) 26790 | 0.005563 |
| 1 1 2 1 | 11 25 1 3 | 135 137 | (-) 26791 | -0.006100 |
| 1 1 2 1 | 14 25 1 3 | 138 137 | (-) 26794 | -0.008055 |
| 1 1 2 1 | 16 25 1 3 | 140 137 | (-) 26796 | -0.008886 |
| 1 1 2 1 | 43 25 1 3 | 167 137 | (-) 26823 | 0.006893 |
| 1 1 2 1 | 44 25 1 3 | 168 137 | (+) 26824 | 0.006976 |
| 1 1 2 1 | 44 25 1 3 | 168 137 | (-) 26824 | -0.013034 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | (+) 26825 | -0.012018 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | (-) 26825 | 0.015877 |
| 1 1 2 1 | 46 25 1 3 | 170 137 | (+) 26826 | 0.012479 |
| 1 1 2 1 | 46 25 1 3 | 170 137 | (-) 26826 | -0.016498 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | (+) 26829 | -0.017182 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | (-) 26829 | 0.020901 |
| 1 1 2 1 | 50 25 1 3 | 174 137 | (+) 26830 | 0.007460 |
| 1 1 2 1 | 50 25 1 3 | 174 137 | (-) 26830 | -0.009247 |
| 1 1 2 1 | 51 25 1 3 | 175 137 | (+) 26831 | 0.005825 |
| 1 1 2 1 | 51 25 1 3 | 175 137 | (-) 26831 | -0.006426 |
| 1 1 2 1 | 52 25 1 3 | 176 137 | (+) 26832 | 0.011406 |
| 1 1 2 1 | 52 25 1 3 | 176 137 | (-) 26832 | -0.013677 |
| 1 1 2 1 | 55 25 1 3 | 179 137 | (+) 26835 | 0.006656 |
| 1 1 2 1 | 55 25 1 3 | 179 137 | (-) 26835 | -0.007959 |
| 1 1 2 1 | 28 26 1 3 | 152 138 | (-) 27004 | -0.005220 |
| 1 1 2 1 | 34 26 1 3 | 158 138 | (-) 27010 | -0.006467 |
| 1 1 2 1 | 44 26 1 3 | 168 138 | (-) 27020 | -0.006528 |
| 1 1 2 1 | 33 28 1 3 | 157 140 | (-) 27401 | 0.006450 |
| 4 1 3 1 | 1 25 1 3 | 181 137 | (+) 26837 | 0.007773 |
| 4 1 3 1 | 1 25 1 3 | 181 137 | (-) 26837 | -0.010091 |
| 4 1 3 1 | 3 25 1 3 | 183 137 | (+) 26839 | -0.005509 |
| 4 1 3 1 | 3 25 1 3 | 183 137 | (-) 26839 | 0.005726 |
| 4 1 3 1 | 4 25 1 3 | 184 137 | (+) 26840 | 0.005139 |
| 4 1 3 1 | 4 25 1 3 | 184 137 | (-) 26840 | -0.006818 |
| 4 1 3 1 | 8 28 1 3 | 188 140 | (+) 27432 | -0.005136 |
| 4 1 3 1 | 8 28 1 3 | 188 140 | (-) 27432 | 0.006304 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.198461
Printed all double excitations greater than 0.004952
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.1628 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5239 %
Double Excitation Contribution (+/-): 0.3704 % / 1.1057 %
||T1||/||T2|| : 8.1699
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 | 125 | | -0.224850 |
| 1 2 | 2 1 | 126 | | 0.794717 |
| 1 2 | 4 1 | 128 | | -0.392469 |
| 1 2 | 7 1 | 131 | | 0.274564 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 16 4 4 | 113 184 | (-) 35981 | 0.026794 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9551
Printed all single excitations greater than 0.198518
Printed all double excitations greater than 0.024299
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 80948
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 0.2950747389 8.0293920904
2 0.3528536571 9.6016364324
3 0.3764050547 10.2425025615
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.000117799601909
@@ 3 2 -106.942338881417200
@@ 3 3 -106.918787483804977
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0294 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3681 %
Double Excitation Contribution : 4.6319 %
||T1||/||T2|| : 4.5375
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 | 141 | | 0.770774 |
| 1 3 | 3 1 | 143 | | -0.485109 |
| 1 3 | 6 1 | 146 | | -0.203457 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 26 38 4 4 | 119 206 | 40299 | 0.045611 |
| 3 1 1 1 | 29 38 4 4 | 122 206 | 40302 | -0.051903 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9357
Printed all single excitations greater than 0.195313
Printed all double excitations greater than 0.043044
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6016 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5795 %
Double Excitation Contribution : 4.4205 %
||T1||/||T2|| : 4.6499
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.758803 |
| 3 1 | 2 4 | 95 | | -0.528173 |
| 3 1 | 3 4 | 96 | | 0.220945 |
| 3 1 | 4 4 | 97 | | -0.207246 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 26 1 3 | 8 138 | 26860 | -0.042489 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.195530
Printed all double excitations greater than 0.042050
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.2425 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5459 %
Double Excitation Contribution : 4.4541 %
||T1||/||T2|| : 4.6315
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 | 142 | | 0.812701 |
| 1 3 | 4 1 | 144 | | -0.371345 |
| 1 3 | 7 1 | 147 | | 0.251189 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 12 40 1 4 | 12 208 | 40584 | -0.044176 |
| 3 1 1 1 | 13 40 1 4 | 13 208 | 40585 | 0.042927 |
| 3 1 1 1 | 16 40 1 4 | 16 208 | 40588 | -0.056076 |
| 1 1 3 1 | 41 39 1 4 | 181 207 | 40557 | -0.043918 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9329
Printed all single excitations greater than 0.195495
Printed all double excitations greater than 0.042209
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 161700
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 0.2918150844 7.9406923785
2 0.3505735334 9.5395911103
3 0.3734743021 10.1627527265
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.003377454135077
@@ 3 2 -106.944619005117744
@@ 3 3 -106.921718236404146
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9407 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4995 %
Double Excitation Contribution (+/-): 0.3744 % / 1.1261 %
||T1||/||T2|| : 8.1021
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 | 141 | | 0.767824 |
| 1 3 | 2 1 | 142 | | 0.205541 |
| 1 3 | 3 1 | 143 | | -0.491554 |
| 1 3 | 6 1 | 146 | | -0.208572 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | 0.025354 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9579
Printed all single excitations greater than 0.198494
Printed all double excitations greater than 0.024499
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5396 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4673 %
Double Excitation Contribution (+/-): 0.4429 % / 1.0897 %
||T1||/||T2|| : 8.0154
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.754279 |
| 3 1 | 2 4 | 95 | | -0.544372 |
| 3 1 | 3 4 | 96 | | 0.234640 |
| 3 1 | 4 4 | 97 | | -0.224623 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 36 4 2 | 94 92 | (-) 17930 | 0.005917 |
| 3 1 1 1 | 30 25 2 3 | 61 137 | (-) 26717 | 0.005808 |
| 3 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | 0.007246 |
| 3 1 1 1 | 5 25 3 3 | 67 137 | (-) 26723 | 0.006420 |
| 3 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | -0.006370 |
| 3 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | 0.008969 |
| 3 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | 0.009362 |
| 3 1 1 1 | 17 25 3 3 | 79 137 | (+) 26735 | -0.005135 |
| 3 1 1 1 | 23 25 3 3 | 85 137 | (-) 26741 | 0.006367 |
| 3 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | 0.005931 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.014923 |
| 3 1 1 1 | 27 25 4 3 | 120 137 | (-) 26776 | 0.010827 |
| 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.017059 |
| 3 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.006893 |
| 3 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | 0.006976 |
| 3 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.013034 |
| 3 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | -0.012018 |
| 3 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | 0.015877 |
| 3 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | 0.012479 |
| 3 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | -0.016498 |
| 3 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.017182 |
| 3 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.020901 |
| 3 1 1 1 | 9 26 1 3 | 9 138 | (+) 26861 | 0.007460 |
| 3 1 1 1 | 9 26 1 3 | 9 138 | (-) 26861 | -0.009247 |
| 3 1 1 1 | 10 26 1 3 | 10 138 | (+) 26862 | 0.005825 |
| 3 1 1 1 | 10 26 1 3 | 10 138 | (-) 26862 | -0.006426 |
| 3 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | 0.011406 |
| 3 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | -0.013677 |
| 3 1 1 1 | 14 26 1 3 | 14 138 | (+) 26866 | 0.006656 |
| 3 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | -0.007959 |
| 3 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | 0.007773 |
| 3 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | -0.010091 |
| 3 1 1 1 | 18 26 1 3 | 18 138 | (+) 26870 | -0.005509 |
| 3 1 1 1 | 18 26 1 3 | 18 138 | (-) 26870 | 0.005726 |
| 3 1 1 1 | 19 26 1 3 | 19 138 | (+) 26871 | 0.005139 |
| 3 1 1 1 | 19 26 1 3 | 19 138 | (-) 26871 | -0.006818 |
| 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | -0.010101 |
| 3 1 1 1 | 14 27 1 3 | 14 139 | (-) 27062 | -0.007250 |
| 3 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.011837 |
| 3 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | 0.010952 |
| 3 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | -0.008803 |
| 3 1 1 1 | 26 27 1 3 | 26 139 | (-) 27074 | -0.008129 |
| 3 1 1 1 | 29 27 1 3 | 29 139 | (-) 27077 | 0.004992 |
| 3 1 1 1 | 1 27 2 3 | 32 139 | (-) 27080 | 0.006191 |
| 3 1 1 1 | 3 27 2 3 | 34 139 | (-) 27082 | 0.005928 |
| 3 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | -0.005512 |
| 3 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | 0.009968 |
| 3 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | -0.011021 |
| 3 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | 0.012601 |
| 3 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | -0.014372 |
| 3 1 1 1 | 6 27 3 3 | 68 139 | (-) 27116 | 0.007494 |
| 3 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | 0.009717 |
| 3 1 1 1 | 11 27 3 3 | 73 139 | (-) 27121 | 0.005672 |
| 3 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | 0.007204 |
| 3 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | 0.009126 |
| 3 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | 0.006321 |
| 3 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | -0.010695 |
| 3 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | -0.007569 |
| 3 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | 0.012582 |
| 3 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | 0.011535 |
| 3 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | -0.014485 |
| 3 1 1 1 | 6 27 4 3 | 99 139 | (+) 27147 | -0.005866 |
| 3 1 1 1 | 6 27 4 3 | 99 139 | (-) 27147 | 0.007595 |
| 3 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | -0.008188 |
| 3 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | 0.009823 |
| 3 1 1 1 | 11 27 4 3 | 104 139 | (-) 27152 | 0.005721 |
| 3 1 1 1 | 13 27 4 3 | 106 139 | (+) 27154 | -0.005752 |
| 3 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | 0.007267 |
| 3 1 1 1 | 14 28 4 3 | 107 140 | (-) 27351 | 0.005173 |
| 3 1 1 1 | 17 30 2 3 | 48 142 | (-) 27684 | 0.005552 |
| 3 1 1 1 | 20 30 2 3 | 51 142 | (-) 27687 | -0.005103 |
| 3 1 1 1 | 17 30 3 3 | 79 142 | (-) 27715 | 0.005403 |
| 3 1 1 1 | 20 30 3 3 | 82 142 | (-) 27718 | -0.005024 |
| 4 1 2 1 | 12 36 1 2 | 136 92 | (-) 17972 | -0.005089 |
| 4 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | -0.015354 |
| 4 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | 0.013344 |
| 4 1 2 1 | 8 25 1 3 | 132 137 | (-) 26788 | 0.010758 |
| 4 1 2 1 | 9 25 1 3 | 133 137 | (-) 26789 | -0.006293 |
| 4 1 2 1 | 10 25 1 3 | 134 137 | (-) 26790 | 0.005563 |
| 4 1 2 1 | 11 25 1 3 | 135 137 | (-) 26791 | -0.006100 |
| 4 1 2 1 | 14 25 1 3 | 138 137 | (-) 26794 | -0.008055 |
| 4 1 2 1 | 16 25 1 3 | 140 137 | (-) 26796 | -0.008886 |
| 1 1 3 1 | 27 36 1 2 | 167 92 | (-) 18003 | -0.005089 |
| 1 1 3 1 | 27 25 1 3 | 167 137 | (-) 26823 | 0.007685 |
| 1 1 3 1 | 28 25 1 3 | 168 137 | (-) 26824 | -0.013469 |
| 1 1 3 1 | 29 25 1 3 | 169 137 | (-) 26825 | 0.015958 |
| 1 1 3 1 | 30 25 1 3 | 170 137 | (-) 26826 | -0.016532 |
| 1 1 3 1 | 33 25 1 3 | 173 137 | (-) 26829 | 0.020748 |
| 1 1 3 1 | 34 25 1 3 | 174 137 | (-) 26830 | -0.009239 |
| 1 1 3 1 | 35 25 1 3 | 175 137 | (-) 26831 | -0.006464 |
| 1 1 3 1 | 36 25 1 3 | 176 137 | (-) 26832 | -0.013611 |
| 1 1 3 1 | 39 25 1 3 | 179 137 | (-) 26835 | -0.007923 |
| 1 1 3 1 | 41 25 1 3 | 181 137 | (-) 26837 | -0.010032 |
| 1 1 3 1 | 43 25 1 3 | 183 137 | (-) 26839 | 0.005731 |
| 1 1 3 1 | 44 25 1 3 | 184 137 | (-) 26840 | -0.006810 |
| 1 1 3 1 | 12 26 1 3 | 152 138 | (-) 27004 | -0.005220 |
| 1 1 3 1 | 18 26 1 3 | 158 138 | (-) 27010 | -0.006467 |
| 1 1 3 1 | 28 26 1 3 | 168 138 | (-) 27020 | -0.006528 |
| 1 1 3 1 | 17 28 1 3 | 157 140 | (-) 27401 | 0.006304 |
| 1 1 3 1 | 48 28 1 3 | 188 140 | (-) 27432 | 0.006450 |
| 4 2 1 1 | 6 8 3 4 | 38 101 | (+) 68694 | 0.006673 |
| 4 2 1 1 | 7 8 3 4 | 39 101 | (+) 68695 | -0.011623 |
| 4 2 1 1 | 8 8 3 4 | 40 101 | (+) 68696 | 0.013732 |
| 4 2 1 1 | 9 8 3 4 | 41 101 | (+) 68697 | -0.014052 |
| 4 2 1 1 | 12 8 3 4 | 44 101 | (+) 68700 | 0.017304 |
| 4 2 1 1 | 13 8 3 4 | 45 101 | (+) 68701 | -0.007689 |
| 4 2 1 1 | 14 8 3 4 | 46 101 | (+) 68702 | -0.005900 |
| 4 2 1 1 | 15 8 3 4 | 47 101 | (+) 68703 | -0.011329 |
| 4 2 1 1 | 2 8 4 4 | 50 101 | (+) 68706 | -0.006570 |
| 4 2 1 1 | 4 8 4 4 | 52 101 | (+) 68708 | -0.007630 |
| 4 2 1 1 | 6 8 4 4 | 54 101 | (+) 68710 | 0.005460 |
| 4 2 1 1 | 7 8 4 4 | 55 101 | (+) 68711 | -0.005039 |
| 4 2 1 1 | 10 11 4 4 | 58 104 | (+) 69092 | 0.005136 |
| 2 2 3 1 | 14 9 1 4 | 109 102 | (+) 68891 | 0.008498 |
| 2 2 3 1 | 15 9 1 4 | 110 102 | (+) 68892 | -0.009303 |
| 2 2 3 1 | 16 9 1 4 | 111 102 | (+) 68893 | 0.010731 |
| 2 2 3 1 | 19 9 1 4 | 114 102 | (+) 68896 | -0.011829 |
| 2 2 3 1 | 20 9 1 4 | 115 102 | (+) 68897 | 0.006410 |
| 2 2 3 1 | 22 9 1 4 | 117 102 | (+) 68899 | 0.008083 |
| 2 2 3 1 | 27 9 1 4 | 122 102 | (+) 68904 | 0.005515 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.198461
Printed all double excitations greater than 0.004952
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.1628 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5239 %
Double Excitation Contribution (+/-): 0.3704 % / 1.1057 %
||T1||/||T2|| : 8.1699
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 | 141 | | -0.224850 |
| 1 3 | 2 1 | 142 | | 0.794717 |
| 1 3 | 4 1 | 144 | | -0.392469 |
| 1 3 | 7 1 | 147 | | 0.274564 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 16 40 1 4 | 16 208 | (-) 40588 | 0.026794 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9551
Printed all single excitations greater than 0.198518
Printed all double excitations greater than 0.024299
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 74578
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 0.3619021354 9.8478580532
2 0.3632429318 9.8843429801
3 0.4345345926 11.8242877520
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.933290403068199
@@ 4 2 -106.931949606636366
@@ 4 3 -106.860657945878430
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8479 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3929 %
Double Excitation Contribution : 4.6071 %
||T1||/||T2|| : 4.5503
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 | 96 | | 0.538826 |
| 2 3 | 2 1 | 97 | | -0.371858 |
| 3 2 | 1 1 | 65 | | 0.538825 |
| 3 2 | 2 1 | 66 | | -0.371857 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 13 1 1 3 | 153 63 | 12305 | 0.010153 |
| 1 2 3 1 | 49 1 1 3 | 189 63 | 12341 | -0.010080 |
| 3 1 1 2 | 1 9 3 1 | 63 133 | 25935 | -0.010080 |
| 3 1 1 2 | 1 45 3 1 | 63 169 | 32991 | -0.010153 |
| 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | -0.009869 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | -0.012325 |
| 4 1 1 1 | 12 35 3 3 | 44 147 | 56856 | -0.010618 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.014692 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.024744 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.028612 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.030144 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.036454 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | 0.017405 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.013464 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | 0.024700 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | 0.014224 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | 0.015371 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.012693 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.012704 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.020757 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.023602 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.024428 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.029204 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | 0.013391 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.010355 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | 0.019087 |
| 4 1 1 1 | 2 36 4 3 | 50 148 | 56988 | 0.010919 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | 0.012183 |
| 4 1 1 1 | 6 36 4 3 | 54 148 | 56992 | -0.009617 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | 0.008848 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.011442 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.018384 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.019597 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.022091 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.024504 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | -0.013206 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | -0.016957 |
| 4 1 1 1 | 5 38 4 3 | 53 150 | 57243 | -0.009777 |
| 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | -0.010551 |
| 4 1 1 1 | 1 43 2 3 | 17 155 | 57837 | -0.008723 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.017231 |
| 4 1 1 1 | 6 50 1 4 | 6 218 | 65764 | -0.012259 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | -0.018219 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | 0.016478 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | -0.014688 |
| 4 1 1 1 | 2 50 2 4 | 18 218 | 65776 | -0.010934 |
| 4 1 1 1 | 10 50 2 4 | 26 218 | 65784 | 0.010409 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.012704 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.020757 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.023602 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.024428 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.029204 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | 0.013391 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.010355 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | 0.019087 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | 0.010724 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | 0.011843 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.011197 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | 0.008848 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.016957 |
| 4 1 1 1 | 4 53 1 4 | 4 221 | 66140 | -0.009777 |
| 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | -0.010551 |
| 4 1 1 1 | 1 55 1 4 | 1 223 | 66389 | -0.008937 |
| 4 1 1 1 | 12 55 2 4 | 28 223 | 66416 | -0.008920 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | -0.010529 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.017231 |
| 3 1 2 1 | 22 35 1 3 | 86 147 | 56898 | -0.012259 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | -0.018219 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.016478 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.014688 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.010464 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.016134 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.016257 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.018727 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.019656 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | 57269 | -0.010814 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | -0.013278 |
| 3 1 2 1 | 13 40 1 3 | 77 152 | 57519 | -0.008920 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | -0.010529 |
| 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | -0.009869 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | -0.012325 |
| 3 1 2 1 | 26 49 1 4 | 90 217 | 65722 | -0.010618 |
| 3 1 2 1 | 1 50 1 4 | 65 218 | 65823 | 0.010919 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | 0.012183 |
| 3 1 2 1 | 5 50 1 4 | 69 218 | 65827 | -0.009617 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.014692 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.024744 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.028612 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.030144 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.036454 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | 0.017405 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.013464 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | 0.024700 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.010464 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.016134 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | 0.016257 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.018727 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.019656 |
| 3 1 2 1 | 30 52 1 4 | 94 220 | 66104 | -0.010814 |
| 2 1 3 1 | 3 35 1 3 | 98 147 | 56910 | -0.010934 |
| 2 1 3 1 | 11 35 1 3 | 106 147 | 56918 | 0.010409 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | 0.010724 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | 0.011843 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.011197 |
| 2 1 3 1 | 17 40 1 3 | 112 152 | 57554 | -0.008937 |
| 2 1 3 1 | 17 42 1 3 | 112 154 | 57806 | -0.009468 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | 0.014224 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.015371 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.012693 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.013278 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | 0.011442 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.018384 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | 0.019597 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.022091 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.024504 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | -0.013206 |
| 4 2 1 2 | 16 1 2 1 | 32 225 | 66672 | -0.008723 |
| 4 2 1 2 | 15 1 4 1 | 63 225 | 66703 | -0.009468 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9434
Printed all single excitations greater than 0.195339
Printed all double excitations greater than 0.008586
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8843 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6155 %
Double Excitation Contribution : 4.3845 %
||T1||/||T2|| : 4.6699
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 | 96 | | 0.541311 |
| 2 3 | 2 1 | 97 | | -0.370276 |
| 3 2 | 1 1 | 65 | | -0.541312 |
| 3 2 | 2 1 | 66 | | 0.370276 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 13 1 1 3 | 153 63 | 12305 | -0.010218 |
| 1 2 3 1 | 49 1 1 3 | 189 63 | 12341 | 0.010218 |
| 3 1 1 2 | 1 9 3 1 | 63 133 | 25935 | -0.010218 |
| 3 1 1 2 | 1 45 3 1 | 63 169 | 32991 | -0.010218 |
| 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | 0.009881 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | 0.012364 |
| 4 1 1 1 | 12 35 3 3 | 44 147 | 56856 | 0.010660 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | 0.012580 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | -0.023336 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.028047 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | -0.029647 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | 0.036350 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | -0.017291 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | -0.013508 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.024677 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | -0.014216 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.015362 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | 0.012709 |
| 4 1 1 1 | 8 36 2 3 | 24 148 | 56962 | -0.008400 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | 0.012580 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | -0.020611 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.023540 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | -0.024387 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | 0.029288 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | -0.013438 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | -0.010437 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.019182 |
| 4 1 1 1 | 2 36 4 3 | 50 148 | 56988 | -0.010986 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | -0.012275 |
| 4 1 1 1 | 6 36 4 3 | 54 148 | 56992 | 0.009684 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | -0.008807 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | 0.015579 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.018232 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.020925 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.023915 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | 0.012853 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.016660 |
| 4 1 1 1 | 5 38 4 3 | 53 150 | 57243 | 0.009613 |
| 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | 0.010375 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.017328 |
| 4 1 1 1 | 6 50 1 4 | 6 218 | 65764 | -0.012319 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | -0.018312 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | 0.016555 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | -0.014757 |
| 4 1 1 1 | 2 50 2 4 | 18 218 | 65776 | -0.010987 |
| 4 1 1 1 | 10 50 2 4 | 26 218 | 65784 | 0.010457 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.012580 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.020611 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.023540 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.024387 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.029288 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | 0.013438 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.010437 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | 0.019182 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | 0.010706 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | 0.011809 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.011157 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | 0.008807 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.016660 |
| 4 1 1 1 | 4 53 1 4 | 4 221 | 66140 | -0.009613 |
| 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | -0.010375 |
| 4 1 1 1 | 1 55 1 4 | 1 223 | 66389 | -0.008692 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | -0.009887 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.017328 |
| 3 1 2 1 | 22 35 1 3 | 86 147 | 56898 | 0.012319 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | 0.018312 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | -0.016555 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.014757 |
| 3 1 2 1 | 4 37 1 3 | 68 149 | 57132 | -0.008415 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | -0.010117 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | 0.015579 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.015920 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.018291 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.019501 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | 57269 | 0.010720 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.013223 |
| 3 1 2 1 | 22 38 1 3 | 86 150 | 57276 | 0.008512 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | 0.009887 |
| 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | -0.009881 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | -0.012364 |
| 3 1 2 1 | 26 49 1 4 | 90 217 | 65722 | -0.010660 |
| 3 1 2 1 | 1 50 1 4 | 65 218 | 65823 | 0.010986 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | 0.012275 |
| 3 1 2 1 | 5 50 1 4 | 69 218 | 65827 | -0.009684 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.012580 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.023336 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.028047 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.029647 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.036350 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | 0.017291 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.013507 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | 0.024677 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.010117 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.015579 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | 0.015920 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.018291 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.019501 |
| 3 1 2 1 | 30 52 1 4 | 94 220 | 66104 | -0.010720 |
| 2 1 3 1 | 3 35 1 3 | 98 147 | 56910 | 0.010987 |
| 2 1 3 1 | 11 35 1 3 | 106 147 | 56918 | -0.010457 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | -0.010706 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | -0.011809 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | 0.011157 |
| 2 1 3 1 | 17 40 1 3 | 112 152 | 57554 | 0.008692 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | 0.014216 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.015362 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.012709 |
| 2 1 3 1 | 6 50 1 4 | 101 218 | 65859 | 0.008400 |
| 2 1 3 1 | 19 51 1 4 | 114 219 | 65998 | 0.008415 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.013223 |
| 2 1 3 1 | 6 52 1 4 | 101 220 | 66111 | -0.008512 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.015579 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | 0.018232 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.020925 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.023915 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | -0.012852 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9443
Printed all single excitations greater than 0.195566
Printed all double excitations greater than 0.008376
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.8243 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4996 %
Double Excitation Contribution : 4.5004 %
||T1||/||T2|| : 4.6066
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 | 96 | | 0.408365 |
| 2 3 | 2 1 | 97 | | 0.513374 |
| 2 3 | 4 1 | 99 | | 0.205859 |
| 3 2 | 1 1 | 65 | | 0.408362 |
| 3 2 | 2 1 | 66 | | 0.513370 |
| 3 2 | 4 1 | 68 | | 0.205857 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 13 2 1 3 | 153 64 | 12501 | 0.009703 |
| 1 2 3 1 | 49 2 1 3 | 189 64 | 12537 | -0.009609 |
| 3 1 1 2 | 2 9 3 1 | 64 133 | 25936 | -0.009609 |
| 3 1 1 2 | 2 45 3 1 | 64 169 | 32992 | -0.009704 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | -0.009390 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.011088 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.016690 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.021928 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.021319 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.028167 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | 0.012120 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.011362 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | 0.018837 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | 0.010848 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | 0.011741 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.010229 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.009487 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.012983 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.018019 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.016337 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.022458 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | 0.008724 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.009186 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | 0.014393 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | 0.009211 |
| 4 1 1 1 | 14 37 4 3 | 62 149 | 57126 | -0.009376 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | -0.013407 |
| 4 1 1 1 | 6 38 1 3 | 6 150 | 57196 | -0.010845 |
| 4 1 1 1 | 14 38 1 3 | 14 150 | 57204 | 0.009637 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | -0.011336 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | 0.024942 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.026443 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.029790 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.034258 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | 0.017426 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | 0.012167 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.023590 |
| 4 1 1 1 | 5 38 4 3 | 53 150 | 57243 | 0.013584 |
| 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | 0.014635 |
| 4 1 1 1 | 9 38 4 3 | 57 150 | 57247 | -0.011848 |
| 4 1 1 1 | 15 43 1 3 | 15 155 | 57835 | 0.011420 |
| 4 1 1 1 | 1 43 2 3 | 17 155 | 57837 | 0.012217 |
| 4 1 1 1 | 4 43 2 3 | 20 155 | 57840 | -0.010067 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.014157 |
| 4 1 1 1 | 6 50 1 4 | 6 218 | 65764 | -0.010039 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | -0.014502 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | 0.012716 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | -0.012266 |
| 4 1 1 1 | 10 50 2 4 | 26 218 | 65784 | 0.008588 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.009487 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.012983 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.018020 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.016337 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.022458 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | 0.008724 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.009186 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | 0.014393 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | -0.015834 |
| 4 1 1 1 | 8 52 3 4 | 40 220 | 66050 | -0.011298 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | -0.017009 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.015752 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | -0.013407 |
| 4 1 1 1 | 4 52 4 4 | 52 220 | 66062 | -0.010846 |
| 4 1 1 1 | 12 52 4 4 | 60 220 | 66070 | 0.009637 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | 0.023591 |
| 4 1 1 1 | 4 53 1 4 | 4 221 | 66140 | 0.013584 |
| 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | 0.014635 |
| 4 1 1 1 | 8 53 1 4 | 8 221 | 66144 | -0.011848 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.014157 |
| 3 1 2 1 | 22 35 1 3 | 86 147 | 56898 | -0.010039 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | -0.014502 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.012716 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.012266 |
| 3 1 2 1 | 4 37 1 3 | 68 149 | 57132 | -0.011769 |
| 3 1 2 1 | 14 37 1 3 | 78 149 | 57142 | -0.009991 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | -0.008801 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | 0.021527 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.021443 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.024715 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.027250 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | 57269 | 0.013907 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | 0.009049 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.018334 |
| 3 1 2 1 | 20 38 1 3 | 84 150 | 57274 | 0.010471 |
| 3 1 2 1 | 22 38 1 3 | 86 150 | 57276 | 0.011614 |
| 3 1 2 1 | 24 38 1 3 | 88 150 | 57278 | -0.008930 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | -0.009390 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | 0.009211 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.011088 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.016690 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.021928 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.021319 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.028167 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | 0.012120 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.011362 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | 0.018837 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.008801 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | 0.021527 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.021444 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.024715 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.027250 |
| 3 1 2 1 | 30 52 1 4 | 94 220 | 66104 | 0.013907 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | 0.009050 |
| 2 1 3 1 | 11 35 1 3 | 106 147 | 56918 | 0.008588 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | -0.015834 |
| 2 1 3 1 | 25 37 1 3 | 120 149 | 57184 | -0.011298 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | -0.017009 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | 0.015752 |
| 2 1 3 1 | 15 42 1 3 | 110 154 | 57804 | 0.012031 |
| 2 1 3 1 | 16 42 1 3 | 111 154 | 57805 | -0.009685 |
| 2 1 3 1 | 17 42 1 3 | 112 154 | 57806 | 0.013518 |
| 2 1 3 1 | 20 42 1 3 | 115 154 | 57809 | -0.012722 |
| 2 1 3 1 | 23 42 1 3 | 118 154 | 57812 | 0.009332 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | 0.010849 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.011741 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.010229 |
| 2 1 3 1 | 13 51 1 4 | 108 219 | 65992 | -0.009376 |
| 2 1 3 1 | 19 51 1 4 | 114 219 | 65998 | -0.011769 |
| 2 1 3 1 | 29 51 1 4 | 124 219 | 66008 | -0.009991 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | 0.018334 |
| 2 1 3 1 | 4 52 1 4 | 99 220 | 66109 | 0.010472 |
| 2 1 3 1 | 6 52 1 4 | 101 220 | 66111 | 0.011614 |
| 2 1 3 1 | 8 52 1 4 | 103 220 | 66113 | -0.008930 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.011337 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | 0.024943 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.026443 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.029791 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.034258 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | 0.017426 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | 0.012167 |
| 4 2 1 2 | 14 1 2 1 | 30 225 | 66670 | 0.011420 |
| 4 2 1 2 | 16 1 2 1 | 32 225 | 66672 | 0.012217 |
| 4 2 1 2 | 3 1 3 1 | 35 225 | 66675 | -0.010067 |
| 4 2 1 2 | 13 1 4 1 | 61 225 | 66701 | 0.012031 |
| 4 2 1 2 | 14 1 4 1 | 62 225 | 66702 | -0.009685 |
| 4 2 1 2 | 15 1 4 1 | 63 225 | 66703 | 0.013518 |
| 3 2 2 2 | 2 1 1 1 | 66 225 | 66706 | -0.012722 |
| 3 2 2 2 | 5 1 1 1 | 69 225 | 66709 | 0.009332 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.195448
Printed all double excitations greater than 0.008486
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 149030
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 0.3580741292 9.7436927062
2 0.3627372027 9.8705813909
3 0.4329624054 11.7815063609
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.937118409253571
@@ 4 2 -106.932455335750362
@@ 4 3 -106.862230133117464
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7437 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6053 %
Double Excitation Contribution (+/-): 0.3203 % / 1.0744 %
||T1||/||T2|| : 8.4084
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 | 96 | | 0.529782 |
| 2 3 | 2 1 | 97 | | -0.387143 |
| 3 2 | 1 1 | 65 | | 0.529762 |
| 3 2 | 2 1 | 66 | | -0.387142 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 13 1 1 3 | 153 63 | (-) 12305 | -0.004925 |
| 1 2 3 1 | 49 1 1 3 | 189 63 | (-) 12341 | 0.004991 |
| 3 1 1 2 | 1 9 3 1 | 63 133 | (-) 25935 | -0.004991 |
| 3 1 1 2 | 1 45 3 1 | 63 169 | (-) 32991 | -0.004925 |
| 4 1 1 1 | 12 35 2 3 | 28 147 | (-) 56840 | 0.004841 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | 0.006057 |
| 4 1 1 1 | 12 35 3 3 | 44 147 | (-) 56856 | 0.005221 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.006088 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.011317 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.013652 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.014463 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.017791 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | -0.008489 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.006620 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | -0.012111 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | -0.006987 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | -0.007563 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | (-) 56961 | 0.006239 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.004866 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.004870 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.009186 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.008321 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.011110 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.008698 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.011584 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.011697 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.014193 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | (+) 56983 | 0.005125 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | -0.006493 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.005084 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | 0.007627 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | -0.009331 |
| 4 1 1 1 | 2 36 4 3 | 50 148 | (-) 56988 | -0.005350 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | (+) 56990 | 0.005013 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | (-) 56990 | -0.005981 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.007944 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.009449 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.010777 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.012534 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | 0.006710 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | 0.008765 |
| 4 1 1 1 | 5 38 4 3 | 53 150 | (-) 57243 | 0.005086 |
| 4 1 1 1 | 7 38 4 3 | 55 150 | (-) 57245 | 0.005521 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | -0.007274 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | 0.008493 |
| 4 1 1 1 | 6 50 1 4 | 6 218 | (+) 65764 | -0.005127 |
| 4 1 1 1 | 6 50 1 4 | 6 218 | (-) 65764 | 0.006036 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | -0.007663 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | 0.008977 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.006937 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.008119 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.006001 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.007223 |
| 4 1 1 1 | 2 50 2 4 | 18 218 | (-) 65776 | 0.005396 |
| 4 1 1 1 | 10 50 2 4 | 26 218 | (-) 65784 | -0.005114 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.004866 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.009187 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.011110 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.011585 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.014194 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | -0.006494 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.005085 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.009332 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | 0.004788 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | -0.005638 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | 0.005271 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | -0.006215 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | -0.004986 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.005871 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.008765 |
| 4 1 1 1 | 4 53 1 4 | 4 221 | (-) 66140 | 0.005086 |
| 4 1 1 1 | 6 53 1 4 | 6 221 | (-) 66142 | 0.005521 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | 0.005561 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.007273 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.008493 |
| 3 1 2 1 | 22 35 1 3 | 86 147 | (+) 56898 | -0.005127 |
| 3 1 2 1 | 22 35 1 3 | 86 147 | (-) 56898 | 0.006036 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | -0.007662 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.008976 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.006937 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.008118 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.006001 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.007223 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.006443 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.007537 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | -0.005324 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.008904 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.007861 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.009938 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | (-) 57269 | 0.005430 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | -0.005509 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | 0.006811 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | 0.005562 |
| 3 1 2 1 | 10 49 1 4 | 74 217 | (-) 65706 | 0.004842 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | 0.006057 |
| 3 1 2 1 | 26 49 1 4 | 90 217 | (-) 65722 | 0.005222 |
| 3 1 2 1 | 1 50 1 4 | 65 218 | (-) 65823 | -0.005350 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | (-) 65825 | -0.005982 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.006088 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.011317 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.013653 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.014464 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.017792 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | -0.008489 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.006620 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.012111 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.004870 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.006443 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | -0.007537 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.008904 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.009938 |
| 3 1 2 1 | 30 52 1 4 | 94 220 | (-) 66104 | 0.005430 |
| 2 1 3 1 | 3 35 1 3 | 98 147 | (-) 56910 | 0.005396 |
| 2 1 3 1 | 11 35 1 3 | 106 147 | (-) 56918 | -0.005114 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | 0.004789 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | -0.005638 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | 0.005271 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | -0.006216 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | -0.004987 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.005871 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | -0.006987 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | -0.007563 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | (-) 65858 | 0.006239 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.006811 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.007943 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | -0.009449 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.010777 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.012534 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | 0.006710 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.008322 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.008698 |
| 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | 0.005324 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.011698 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.007860 |
| 4 2 1 2 | 7 10 3 1 | 39 234 | (+) 67813 | -0.005125 |
| 4 2 1 2 | 9 26 2 1 | 25 250 | (+) 69815 | -0.005014 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | -0.007627 |
| 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | 0.005509 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9328
Printed all single excitations greater than 0.198600
Printed all double excitations greater than 0.004724
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8706 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5280 %
Double Excitation Contribution (+/-): 0.3345 % / 1.1375 %
||T1||/||T2|| : 8.1813
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 | 96 | | -0.547623 |
| 2 3 | 2 1 | 97 | | 0.376955 |
| 3 2 | 1 1 | 65 | | 0.547644 |
| 3 2 | 2 1 | 66 | | -0.376966 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 13 1 1 3 | 153 63 | (-) 12305 | -0.005117 |
| 1 2 3 1 | 49 1 1 3 | 189 63 | (-) 12341 | 0.005117 |
| 3 1 1 2 | 1 9 3 1 | 63 133 | (-) 25935 | 0.005117 |
| 3 1 1 2 | 1 45 3 1 | 63 169 | (-) 32991 | 0.005117 |
| 4 1 1 1 | 12 35 2 3 | 28 147 | (-) 56840 | 0.005017 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | 0.006261 |
| 4 1 1 1 | 12 35 3 3 | 44 147 | (-) 56856 | 0.005391 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.007392 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.012477 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.014478 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.015265 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.018517 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | -0.008848 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.006861 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | -0.012570 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | -0.007246 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | -0.007839 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | (-) 56961 | 0.006467 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.005113 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.005288 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.009618 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.008883 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.011572 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.009266 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.012029 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.012388 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.014675 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | (+) 56983 | 0.005404 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | -0.006683 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.005242 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | 0.008024 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | -0.009613 |
| 4 1 1 1 | 2 36 4 3 | 50 148 | (-) 56988 | -0.005502 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | (+) 56990 | 0.005287 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | (-) 56990 | -0.006141 |
| 4 1 1 1 | 6 36 4 3 | 54 148 | (-) 56992 | 0.004860 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.005665 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.009113 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.009836 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.011046 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.012415 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | 0.006679 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | 0.008618 |
| 4 1 1 1 | 5 38 4 3 | 53 150 | (-) 57243 | 0.004990 |
| 4 1 1 1 | 7 38 4 3 | 55 150 | (-) 57245 | 0.005410 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.007501 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.008767 |
| 4 1 1 1 | 6 50 1 4 | 6 218 | (+) 65764 | 0.005297 |
| 4 1 1 1 | 6 50 1 4 | 6 218 | (-) 65764 | -0.006233 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | 0.007899 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | -0.009265 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.007155 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.008376 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.006206 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.007463 |
| 4 1 1 1 | 2 50 2 4 | 18 218 | (-) 65776 | -0.005559 |
| 4 1 1 1 | 10 50 2 4 | 26 218 | (-) 65784 | 0.005288 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | -0.005113 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | 0.009618 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.011572 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.012028 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.014674 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | 0.006683 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | 0.005242 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.009612 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | 0.005447 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | -0.005079 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | 0.006018 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | -0.005688 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | -0.008617 |
| 4 1 1 1 | 4 53 1 4 | 4 221 | (-) 66140 | -0.004990 |
| 4 1 1 1 | 6 53 1 4 | 6 221 | (-) 66142 | -0.005410 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | -0.005321 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.007501 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.008767 |
| 3 1 2 1 | 22 35 1 3 | 86 147 | (+) 56898 | -0.005297 |
| 3 1 2 1 | 22 35 1 3 | 86 147 | (-) 56898 | 0.006233 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | -0.007900 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.009265 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.007155 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.008377 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.006206 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.007464 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.006508 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.007444 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | -0.005507 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.008859 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.008005 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.009669 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | (-) 57269 | 0.005302 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | -0.005576 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | 0.006594 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | 0.005321 |
| 3 1 2 1 | 10 49 1 4 | 74 217 | (-) 65706 | -0.005017 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | -0.006261 |
| 3 1 2 1 | 26 49 1 4 | 90 217 | (-) 65722 | -0.005391 |
| 3 1 2 1 | 1 50 1 4 | 65 218 | (-) 65823 | 0.005502 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | (-) 65825 | 0.006140 |
| 3 1 2 1 | 5 50 1 4 | 69 218 | (-) 65827 | -0.004859 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | -0.007392 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | 0.012476 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.014478 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.015265 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.018517 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | 0.008847 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | 0.006861 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.012570 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | 0.005288 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.006508 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.007444 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.008858 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.009668 |
| 3 1 2 1 | 30 52 1 4 | 94 220 | (-) 66104 | -0.005302 |
| 2 1 3 1 | 3 35 1 3 | 98 147 | (-) 56910 | 0.005559 |
| 2 1 3 1 | 11 35 1 3 | 106 147 | (-) 56918 | -0.005288 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | -0.005447 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | 0.005080 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | -0.006018 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.005688 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | 0.007246 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | 0.007839 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | (-) 65858 | -0.006467 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | -0.006594 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.005665 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.009113 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.009835 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.011045 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.012414 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | -0.006679 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.008883 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.009265 |
| 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | -0.005507 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.012387 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.008005 |
| 4 2 1 2 | 7 10 3 1 | 39 234 | (+) 67813 | 0.005404 |
| 4 2 1 2 | 9 26 2 1 | 25 250 | (+) 69815 | 0.005287 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.008024 |
| 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | -0.005576 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9453
Printed all single excitations greater than 0.198523
Printed all double excitations greater than 0.004853
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.7815 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5101 %
Double Excitation Contribution (+/-): 0.3700 % / 1.1199 %
||T1||/||T2|| : 8.1313
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 | 96 | | 0.437382 |
| 2 3 | 2 1 | 97 | | 0.499349 |
| 2 3 | 4 1 | 99 | | 0.213298 |
| 3 2 | 1 1 | 65 | | 0.437722 |
| 3 2 | 2 1 | 66 | | 0.499734 |
| 3 2 | 4 1 | 68 | | 0.213447 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | 0.005037 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.005061 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.010087 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.011715 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.011984 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.015142 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | -0.006649 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.006025 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | -0.010131 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | -0.005823 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | -0.006288 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | (-) 56961 | 0.005465 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.011234 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.008357 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.008421 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.009616 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.009561 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.009436 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.010477 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.012105 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | 0.006425 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | -0.007768 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | (-) 56990 | -0.004945 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | -0.005334 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | 0.006541 |
| 4 1 1 1 | 6 38 1 3 | 6 150 | (-) 57196 | 0.005291 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | 0.007061 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | -0.010139 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.012898 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.013543 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.016551 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | -0.008243 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | -0.005977 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.011399 |
| 4 1 1 1 | 5 38 4 3 | 53 150 | (-) 57243 | -0.006595 |
| 4 1 1 1 | 7 38 4 3 | 55 150 | (-) 57245 | -0.007134 |
| 4 1 1 1 | 9 38 4 3 | 57 150 | (-) 57247 | 0.005759 |
| 4 1 1 1 | 4 43 2 3 | 20 155 | (-) 57840 | 0.005023 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | -0.006528 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | 0.007526 |
| 4 1 1 1 | 6 50 1 4 | 6 218 | (-) 65764 | 0.005346 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | -0.006634 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | 0.007730 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.005827 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.006797 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.005546 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.006527 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.008351 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.009607 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.009428 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.012094 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.007762 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | -0.006629 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | 0.007741 |
| 4 1 1 1 | 8 52 3 4 | 40 220 | (-) 66050 | 0.005513 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | -0.007057 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | 0.008300 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | 0.006516 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | -0.007677 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | -0.005329 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | 0.006536 |
| 4 1 1 1 | 4 52 4 4 | 52 220 | (-) 66062 | 0.005287 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | -0.011391 |
| 4 1 1 1 | 4 53 1 4 | 4 221 | (-) 66140 | -0.006590 |
| 4 1 1 1 | 6 53 1 4 | 6 221 | (-) 66142 | -0.007129 |
| 4 1 1 1 | 8 53 1 4 | 8 221 | (-) 66144 | 0.005755 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.006533 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.007532 |
| 3 1 2 1 | 22 35 1 3 | 86 147 | (-) 56898 | 0.005351 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | -0.006640 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.007736 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.005832 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.006803 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.005551 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.006533 |
| 3 1 2 1 | 4 37 1 3 | 68 149 | (-) 57132 | 0.005720 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | 0.006227 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | -0.008035 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | -0.008896 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.010477 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | 0.006245 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.010905 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.010763 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.013110 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | (-) 57269 | -0.006493 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | 0.007132 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | -0.008822 |
| 3 1 2 1 | 20 38 1 3 | 84 150 | (-) 57274 | -0.005066 |
| 3 1 2 1 | 22 38 1 3 | 86 150 | (-) 57276 | -0.005646 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | 0.005033 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | (-) 65825 | -0.004941 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.005056 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.010080 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.011706 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.011974 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.015129 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | -0.006644 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.006020 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.010123 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.011225 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | 0.006222 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.008027 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.010469 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.010895 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.013099 |
| 3 1 2 1 | 30 52 1 4 | 94 220 | (-) 66104 | -0.006489 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | -0.006635 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | 0.007748 |
| 2 1 3 1 | 25 37 1 3 | 120 149 | (-) 57184 | 0.005518 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | -0.007063 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | 0.008307 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | 0.006522 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | -0.007683 |
| 2 1 3 1 | 16 42 1 3 | 111 154 | (-) 57805 | 0.005060 |
| 2 1 3 1 | 17 42 1 3 | 112 154 | (-) 57806 | -0.005658 |
| 2 1 3 1 | 20 42 1 3 | 115 154 | (-) 57809 | 0.006445 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | -0.005819 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | -0.006283 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | (-) 65858 | 0.005461 |
| 2 1 3 1 | 19 51 1 4 | 114 219 | (-) 65998 | 0.005715 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | -0.008815 |
| 2 1 3 1 | 4 52 1 4 | 99 220 | (-) 66109 | -0.005062 |
| 2 1 3 1 | 6 52 1 4 | 101 220 | (-) 66111 | -0.005641 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.007056 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.010128 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.012887 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.013532 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.016539 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | -0.008237 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | -0.005972 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.008412 |
| 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.008891 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.009553 |
| 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | -0.006239 |
| 4 2 1 2 | 3 1 3 1 | 35 225 | (-) 66675 | 0.005020 |
| 4 2 1 2 | 14 1 4 1 | 62 225 | (-) 66702 | 0.005057 |
| 4 2 1 2 | 15 1 4 1 | 63 225 | (-) 66703 | -0.005654 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.010468 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.010754 |
| 3 2 2 2 | 2 1 1 1 | 66 225 | (-) 66706 | 0.006441 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | -0.006420 |
| 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | -0.007126 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.198505
Printed all double excitations greater than 0.004882
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 286
Number of t2 amplitudes : 87654
Total number of amplitudes in ccsd : 87940
Iter. 1: Coupled cluster RSTAR energy : -107.2951925384855940
Iter. 1: Coupled cluster CC3 energy : -107.3056179033229540
Iter. 2: Coupled cluster CC3 energy : -107.3051095476228909
Iter. 3: Coupled cluster CC3 energy : -107.3052092794481638
Iter. 4: Coupled cluster CC3 energy : -107.3052710720261587
Iter. 5: Coupled cluster CC3 energy : -107.3052737845980431
Iter. 6: Coupled cluster CC3 energy : -107.3052686967190112
Iter. 7: Coupled cluster CC3 energy : -107.3052691119771964
Iter. 8: Coupled cluster CC3 energy : -107.3052694583081035
Iter. 9: Coupled cluster CC3 energy : -107.3052693686650372
Iter. 10: Coupled cluster CC3 energy : -107.3052693916206835
Iter. 11: Coupled cluster CC3 energy : -107.3052693963777244
CC3 energy converged to within 0.10D-07 is -107.305269396378
Final 2-norm of the CC vector function: 3.58209850D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9237565494
Total RSTAR energy: -107.2951925385
Total CC3 energy: -107.3052693964
+--------------------------------------------+
! 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: 87940
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= 0.365820
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2797412038 7.6121453767
2 0.3614235799 9.8348358942
3 0.3628693169 9.8741764012
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.025528192552088
@@ 1 2 -106.943845816515775
@@ 1 3 -106.942400079439892
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6121 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5908 %
Double Excitation Contribution : 8.4092 %
||T1||/||T2|| : 3.3003
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | 0.749619 |
| 1 1 | 3 4 | 171 | | -0.483932 |
| 1 1 | 6 4 | 174 | | -0.209115 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 4 1 1 4 | 228 169 | 26047 | 0.058631 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | 26734 | -0.058602 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | 33580 | 0.058631 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | 34360 | -0.058602 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9239
Printed all single excitations greater than 0.191406
Printed all double excitations greater than 0.057997
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8348 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7602 %
Double Excitation Contribution : 7.2398 %
||T1||/||T2|| : 3.5795
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 | 225 | | -0.530504 |
| 2 2 | 2 1 | 226 | | 0.367582 |
| 3 3 | 1 1 | 256 | | 0.530504 |
| 3 3 | 2 1 | 257 | | -0.367582 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 8 1 3 | 225 120 | 25320 | 0.011817 |
| 2 1 2 1 | 1 14 1 3 | 225 126 | 25326 | 0.013845 |
| 2 1 2 1 | 1 24 1 3 | 225 136 | 25336 | 0.010826 |
| 2 1 2 1 | 1 6 1 4 | 225 174 | 25374 | 0.011016 |
| 2 1 2 1 | 1 7 1 4 | 225 175 | 25375 | 0.028838 |
| 2 1 2 1 | 2 7 1 4 | 226 175 | 25600 | -0.017548 |
| 2 1 2 1 | 1 10 1 4 | 225 178 | 25378 | 0.018071 |
| 2 1 2 1 | 2 10 1 4 | 226 178 | 25603 | -0.010973 |
| 2 1 2 1 | 1 13 1 4 | 225 181 | 25381 | 0.025324 |
| 2 1 2 1 | 2 13 1 4 | 226 181 | 25606 | -0.016140 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | 25384 | -0.020675 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | 25609 | 0.013884 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | 25386 | 0.017708 |
| 2 1 2 1 | 1 22 1 4 | 225 190 | 25390 | 0.012543 |
| 3 1 3 1 | 1 8 1 3 | 256 120 | 32760 | -0.011817 |
| 3 1 3 1 | 1 14 1 3 | 256 126 | 32766 | -0.013845 |
| 3 1 3 1 | 1 24 1 3 | 256 136 | 32776 | -0.010826 |
| 3 1 3 1 | 1 6 1 4 | 256 174 | 32814 | -0.011016 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | 32815 | -0.028838 |
| 3 1 3 1 | 2 7 1 4 | 257 175 | 33071 | 0.017548 |
| 3 1 3 1 | 1 10 1 4 | 256 178 | 32818 | -0.018071 |
| 3 1 3 1 | 2 10 1 4 | 257 178 | 33074 | 0.010973 |
| 3 1 3 1 | 1 13 1 4 | 256 181 | 32821 | -0.025324 |
| 3 1 3 1 | 2 13 1 4 | 257 181 | 33077 | 0.016140 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | 32824 | 0.020675 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | 33080 | -0.013884 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | 32826 | -0.017708 |
| 3 1 3 1 | 1 22 1 4 | 256 190 | 32830 | -0.012543 |
| 2 2 2 2 | 1 1 1 1 | 225 225 | 25425 | 0.021573 |
| 2 2 2 2 | 2 1 1 1 | 226 225 | 25650 | -0.050931 |
| 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | 0.046317 |
| 2 2 2 2 | 4 1 1 1 | 228 225 | 26103 | -0.046786 |
| 2 2 2 2 | 7 1 1 1 | 231 225 | 26790 | 0.046886 |
| 2 2 2 2 | 8 1 1 1 | 232 225 | 27021 | -0.022793 |
| 2 2 2 2 | 9 1 1 1 | 233 225 | 27253 | -0.015470 |
| 2 2 2 2 | 10 1 1 1 | 234 225 | 27486 | -0.028059 |
| 2 2 2 2 | 13 1 1 1 | 237 225 | 28191 | -0.015414 |
| 2 2 2 2 | 15 1 1 1 | 239 225 | 28666 | -0.016072 |
| 2 2 2 2 | 17 1 1 1 | 241 225 | 29145 | 0.012350 |
| 2 2 2 2 | 2 2 1 1 | 226 226 | 25651 | 0.024955 |
| 2 2 2 2 | 3 2 1 1 | 227 226 | 25877 | -0.035581 |
| 2 2 2 2 | 4 2 1 1 | 228 226 | 26104 | 0.038380 |
| 2 2 2 2 | 7 2 1 1 | 231 226 | 26791 | -0.031717 |
| 2 2 2 2 | 8 2 1 1 | 232 226 | 27022 | 0.018240 |
| 2 2 2 2 | 10 2 1 1 | 234 226 | 27487 | 0.019390 |
| 2 2 2 2 | 15 2 1 1 | 239 226 | 28667 | 0.011020 |
| 2 2 2 2 | 4 3 1 1 | 228 227 | 26105 | -0.018336 |
| 2 2 2 2 | 7 3 1 1 | 231 227 | 26792 | 0.014143 |
| 2 2 2 2 | 4 4 1 1 | 228 228 | 26106 | 0.011169 |
| 2 2 2 2 | 7 4 1 1 | 231 228 | 26793 | -0.010913 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | 33121 | -0.019911 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | 33378 | 0.031649 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | 33636 | -0.032137 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | 34416 | 0.037988 |
| 3 2 3 2 | 8 1 1 1 | 263 225 | 34678 | -0.017119 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | 34941 | -0.012479 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | 35205 | -0.022036 |
| 3 2 3 2 | 13 1 1 1 | 268 225 | 36003 | -0.012010 |
| 3 2 3 2 | 15 1 1 1 | 270 225 | 36540 | -0.012912 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | 32866 | 0.019911 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | 33379 | -0.015733 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | 33637 | 0.017971 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | 34417 | -0.024138 |
| 3 2 3 2 | 8 2 1 1 | 263 226 | 34679 | 0.012349 |
| 3 2 3 2 | 10 2 1 1 | 265 226 | 35206 | 0.015023 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | 32867 | -0.031649 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | 33123 | 0.015733 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | 32868 | 0.032137 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | 33124 | -0.017971 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | 32871 | -0.037988 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | 33127 | 0.024138 |
| 3 2 3 2 | 1 8 1 1 | 256 232 | 32872 | 0.017119 |
| 3 2 3 2 | 2 8 1 1 | 257 232 | 33128 | -0.012349 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | 32873 | 0.012479 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | 32874 | 0.022036 |
| 3 2 3 2 | 2 10 1 1 | 257 234 | 33130 | -0.015023 |
| 3 2 3 2 | 1 13 1 1 | 256 237 | 32877 | 0.012010 |
| 3 2 3 2 | 1 15 1 1 | 256 239 | 32879 | 0.012912 |
| 3 3 3 3 | 1 1 1 1 | 256 256 | 32896 | -0.021573 |
| 3 3 3 3 | 2 1 1 1 | 257 256 | 33152 | 0.050931 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | -0.046317 |
| 3 3 3 3 | 4 1 1 1 | 259 256 | 33667 | 0.046786 |
| 3 3 3 3 | 7 1 1 1 | 262 256 | 34447 | -0.046886 |
| 3 3 3 3 | 8 1 1 1 | 263 256 | 34709 | 0.022793 |
| 3 3 3 3 | 9 1 1 1 | 264 256 | 34972 | 0.015470 |
| 3 3 3 3 | 10 1 1 1 | 265 256 | 35236 | 0.028059 |
| 3 3 3 3 | 13 1 1 1 | 268 256 | 36034 | 0.015414 |
| 3 3 3 3 | 15 1 1 1 | 270 256 | 36571 | 0.016072 |
| 3 3 3 3 | 17 1 1 1 | 272 256 | 37112 | -0.012350 |
| 3 3 3 3 | 2 2 1 1 | 257 257 | 33153 | -0.024955 |
| 3 3 3 3 | 3 2 1 1 | 258 257 | 33410 | 0.035581 |
| 3 3 3 3 | 4 2 1 1 | 259 257 | 33668 | -0.038380 |
| 3 3 3 3 | 7 2 1 1 | 262 257 | 34448 | 0.031717 |
| 3 3 3 3 | 8 2 1 1 | 263 257 | 34710 | -0.018240 |
| 3 3 3 3 | 10 2 1 1 | 265 257 | 35237 | -0.019390 |
| 3 3 3 3 | 15 2 1 1 | 270 257 | 36572 | -0.011020 |
| 3 3 3 3 | 4 3 1 1 | 259 258 | 33669 | 0.018336 |
| 3 3 3 3 | 7 3 1 1 | 262 258 | 34449 | -0.014143 |
| 3 3 3 3 | 4 4 1 1 | 259 259 | 33670 | -0.011169 |
| 3 3 3 3 | 7 4 1 1 | 262 259 | 34450 | 0.010913 |
| 4 2 3 1 | 9 1 1 3 | 189 63 | 58870 | 0.010780 |
| 4 3 2 1 | 9 1 1 3 | 133 63 | 69188 | -0.010780 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9436
Printed all single excitations greater than 0.192624
Printed all double excitations greater than 0.010763
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.8742 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0046 %
Double Excitation Contribution : 7.9954 %
||T1||/||T2|| : 3.3922
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 4 | 170 | | -0.784844 |
| 1 1 | 4 4 | 172 | | 0.357217 |
| 1 1 | 7 4 | 175 | | -0.249598 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 7 2 4 4 | 175 170 | 15395 | 0.058279 |
| 2 1 2 1 | 3 2 1 4 | 227 170 | 25821 | 0.057395 |
| 2 1 2 1 | 7 2 1 4 | 231 170 | 26735 | 0.062408 |
| 3 1 3 1 | 3 2 1 4 | 258 170 | 33323 | 0.057395 |
| 3 1 3 1 | 7 2 1 4 | 262 170 | 34361 | 0.062408 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9076
Printed all single excitations greater than 0.191838
Printed all double excitations greater than 0.056552
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= 0.362869
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.279748 7.612330
2 0.361424 9.834851
3 0.362874 9.874314
Converged root to diff. -0.000005 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -106.942395006779137
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6123 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5999 %
Double Excitation Contribution : 8.4001 %
||T1||/||T2|| : 3.3022
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | 0.749660 |
| 1 1 | 3 4 | 171 | | -0.483948 |
| 1 1 | 6 4 | 174 | | -0.209112 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 4 1 1 4 | 228 169 | 26047 | 0.058587 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | 26734 | -0.058574 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | 33580 | 0.058587 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | 34360 | -0.058574 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9239
Printed all single excitations greater than 0.191416
Printed all double excitations greater than 0.057966
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8349 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7656 %
Double Excitation Contribution : 7.2344 %
||T1||/||T2|| : 3.5809
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 | 225 | | -0.530536 |
| 2 2 | 2 1 | 226 | | 0.367574 |
| 3 3 | 1 1 | 256 | | 0.530536 |
| 3 3 | 2 1 | 257 | | -0.367574 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 8 1 3 | 225 120 | 25320 | 0.011814 |
| 2 1 2 1 | 1 14 1 3 | 225 126 | 25326 | 0.013842 |
| 2 1 2 1 | 1 24 1 3 | 225 136 | 25336 | 0.010824 |
| 2 1 2 1 | 1 6 1 4 | 225 174 | 25374 | 0.011008 |
| 2 1 2 1 | 1 7 1 4 | 225 175 | 25375 | 0.028817 |
| 2 1 2 1 | 2 7 1 4 | 226 175 | 25600 | -0.017536 |
| 2 1 2 1 | 1 10 1 4 | 225 178 | 25378 | 0.018062 |
| 2 1 2 1 | 2 10 1 4 | 226 178 | 25603 | -0.010968 |
| 2 1 2 1 | 1 13 1 4 | 225 181 | 25381 | 0.025313 |
| 2 1 2 1 | 2 13 1 4 | 226 181 | 25606 | -0.016133 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | 25384 | -0.020669 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | 25609 | 0.013879 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | 25386 | 0.017705 |
| 2 1 2 1 | 1 22 1 4 | 225 190 | 25390 | 0.012541 |
| 3 1 3 1 | 1 8 1 3 | 256 120 | 32760 | -0.011814 |
| 3 1 3 1 | 1 14 1 3 | 256 126 | 32766 | -0.013842 |
| 3 1 3 1 | 1 24 1 3 | 256 136 | 32776 | -0.010824 |
| 3 1 3 1 | 1 6 1 4 | 256 174 | 32814 | -0.011008 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | 32815 | -0.028817 |
| 3 1 3 1 | 2 7 1 4 | 257 175 | 33071 | 0.017536 |
| 3 1 3 1 | 1 10 1 4 | 256 178 | 32818 | -0.018062 |
| 3 1 3 1 | 2 10 1 4 | 257 178 | 33074 | 0.010968 |
| 3 1 3 1 | 1 13 1 4 | 256 181 | 32821 | -0.025313 |
| 3 1 3 1 | 2 13 1 4 | 257 181 | 33077 | 0.016133 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | 32824 | 0.020669 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | 33080 | -0.013879 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | 32826 | -0.017705 |
| 3 1 3 1 | 1 22 1 4 | 256 190 | 32830 | -0.012541 |
| 2 2 2 2 | 1 1 1 1 | 225 225 | 25425 | 0.021557 |
| 2 2 2 2 | 2 1 1 1 | 226 225 | 25650 | -0.050897 |
| 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | 0.046292 |
| 2 2 2 2 | 4 1 1 1 | 228 225 | 26103 | -0.046764 |
| 2 2 2 2 | 7 1 1 1 | 231 225 | 26790 | 0.046871 |
| 2 2 2 2 | 8 1 1 1 | 232 225 | 27021 | -0.022787 |
| 2 2 2 2 | 9 1 1 1 | 233 225 | 27253 | -0.015467 |
| 2 2 2 2 | 10 1 1 1 | 234 225 | 27486 | -0.028055 |
| 2 2 2 2 | 13 1 1 1 | 237 225 | 28191 | -0.015413 |
| 2 2 2 2 | 15 1 1 1 | 239 225 | 28666 | -0.016072 |
| 2 2 2 2 | 17 1 1 1 | 241 225 | 29145 | 0.012351 |
| 2 2 2 2 | 2 2 1 1 | 226 226 | 25651 | 0.024940 |
| 2 2 2 2 | 3 2 1 1 | 227 226 | 25877 | -0.035567 |
| 2 2 2 2 | 4 2 1 1 | 228 226 | 26104 | 0.038364 |
| 2 2 2 2 | 7 2 1 1 | 231 226 | 26791 | -0.031709 |
| 2 2 2 2 | 8 2 1 1 | 232 226 | 27022 | 0.018235 |
| 2 2 2 2 | 10 2 1 1 | 234 226 | 27487 | 0.019386 |
| 2 2 2 2 | 15 2 1 1 | 239 226 | 28667 | 0.011019 |
| 2 2 2 2 | 4 3 1 1 | 228 227 | 26105 | -0.018334 |
| 2 2 2 2 | 7 3 1 1 | 231 227 | 26792 | 0.014142 |
| 2 2 2 2 | 4 4 1 1 | 228 228 | 26106 | 0.011167 |
| 2 2 2 2 | 7 4 1 1 | 231 228 | 26793 | -0.010913 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | 33121 | -0.019896 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | 33378 | 0.031628 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | 33636 | -0.032118 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | 34416 | 0.037973 |
| 3 2 3 2 | 8 1 1 1 | 263 225 | 34678 | -0.017113 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | 34941 | -0.012476 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | 35205 | -0.022032 |
| 3 2 3 2 | 13 1 1 1 | 268 225 | 36003 | -0.012009 |
| 3 2 3 2 | 15 1 1 1 | 270 225 | 36540 | -0.012911 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | 32866 | 0.019896 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | 33379 | -0.015722 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | 33637 | 0.017960 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | 34417 | -0.024130 |
| 3 2 3 2 | 8 2 1 1 | 263 226 | 34679 | 0.012345 |
| 3 2 3 2 | 10 2 1 1 | 265 226 | 35206 | 0.015020 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | 32867 | -0.031628 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | 33123 | 0.015722 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | 32868 | 0.032118 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | 33124 | -0.017960 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | 32871 | -0.037973 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | 33127 | 0.024130 |
| 3 2 3 2 | 1 8 1 1 | 256 232 | 32872 | 0.017113 |
| 3 2 3 2 | 2 8 1 1 | 257 232 | 33128 | -0.012345 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | 32873 | 0.012476 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | 32874 | 0.022032 |
| 3 2 3 2 | 2 10 1 1 | 257 234 | 33130 | -0.015020 |
| 3 2 3 2 | 1 13 1 1 | 256 237 | 32877 | 0.012009 |
| 3 2 3 2 | 1 15 1 1 | 256 239 | 32879 | 0.012911 |
| 3 3 3 3 | 1 1 1 1 | 256 256 | 32896 | -0.021557 |
| 3 3 3 3 | 2 1 1 1 | 257 256 | 33152 | 0.050897 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | -0.046292 |
| 3 3 3 3 | 4 1 1 1 | 259 256 | 33667 | 0.046764 |
| 3 3 3 3 | 7 1 1 1 | 262 256 | 34447 | -0.046871 |
| 3 3 3 3 | 8 1 1 1 | 263 256 | 34709 | 0.022787 |
| 3 3 3 3 | 9 1 1 1 | 264 256 | 34972 | 0.015467 |
| 3 3 3 3 | 10 1 1 1 | 265 256 | 35236 | 0.028055 |
| 3 3 3 3 | 13 1 1 1 | 268 256 | 36034 | 0.015413 |
| 3 3 3 3 | 15 1 1 1 | 270 256 | 36571 | 0.016072 |
| 3 3 3 3 | 17 1 1 1 | 272 256 | 37112 | -0.012351 |
| 3 3 3 3 | 2 2 1 1 | 257 257 | 33153 | -0.024940 |
| 3 3 3 3 | 3 2 1 1 | 258 257 | 33410 | 0.035567 |
| 3 3 3 3 | 4 2 1 1 | 259 257 | 33668 | -0.038364 |
| 3 3 3 3 | 7 2 1 1 | 262 257 | 34448 | 0.031709 |
| 3 3 3 3 | 8 2 1 1 | 263 257 | 34710 | -0.018235 |
| 3 3 3 3 | 10 2 1 1 | 265 257 | 35237 | -0.019386 |
| 3 3 3 3 | 15 2 1 1 | 270 257 | 36572 | -0.011019 |
| 3 3 3 3 | 4 3 1 1 | 259 258 | 33669 | 0.018334 |
| 3 3 3 3 | 7 3 1 1 | 262 258 | 34449 | -0.014142 |
| 3 3 3 3 | 4 4 1 1 | 259 259 | 33670 | -0.011167 |
| 3 3 3 3 | 7 4 1 1 | 262 259 | 34450 | 0.010913 |
| 4 2 3 1 | 9 1 1 3 | 189 63 | 58870 | 0.010779 |
| 4 3 2 1 | 9 1 1 3 | 133 63 | 69188 | -0.010779 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9436
Printed all single excitations greater than 0.192630
Printed all double excitations greater than 0.010759
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.8743 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0127 %
Double Excitation Contribution : 7.9873 %
||T1||/||T2|| : 3.3941
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 4 | 170 | | -0.784883 |
| 1 1 | 4 4 | 172 | | 0.357226 |
| 1 1 | 7 4 | 175 | | -0.249601 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 7 2 4 4 | 175 170 | 15395 | 0.058233 |
| 2 1 2 1 | 3 2 1 4 | 227 170 | 25821 | 0.057348 |
| 2 1 2 1 | 7 2 1 4 | 231 170 | 26735 | 0.062379 |
| 3 1 3 1 | 3 2 1 4 | 258 170 | 33323 | 0.057348 |
| 3 1 3 1 | 7 2 1 4 | 262 170 | 34361 | 0.062379 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9076
Printed all single excitations greater than 0.191846
Printed all double excitations greater than 0.056524
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= 0.361424
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.279748 7.612337
2 0.361421 9.834769
Converged root to diff. 0.000003 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -106.943848280574741
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6123 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6047 %
Double Excitation Contribution : 8.3953 %
||T1||/||T2|| : 3.3033
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | 0.749681 |
| 1 1 | 3 4 | 171 | | -0.483962 |
| 1 1 | 6 4 | 174 | | -0.209114 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 4 1 1 4 | 228 169 | 26047 | 0.058560 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | 26734 | -0.058559 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | 33580 | 0.058560 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | 34360 | -0.058559 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9240
Printed all single excitations greater than 0.191421
Printed all double excitations greater than 0.057949
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8348 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7656 %
Double Excitation Contribution : 7.2344 %
||T1||/||T2|| : 3.5809
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 | 225 | | -0.530536 |
| 2 2 | 2 1 | 226 | | 0.367574 |
| 3 3 | 1 1 | 256 | | 0.530536 |
| 3 3 | 2 1 | 257 | | -0.367574 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 8 1 3 | 225 120 | 25320 | 0.011814 |
| 2 1 2 1 | 1 14 1 3 | 225 126 | 25326 | 0.013842 |
| 2 1 2 1 | 1 24 1 3 | 225 136 | 25336 | 0.010824 |
| 2 1 2 1 | 1 6 1 4 | 225 174 | 25374 | 0.011008 |
| 2 1 2 1 | 1 7 1 4 | 225 175 | 25375 | 0.028817 |
| 2 1 2 1 | 2 7 1 4 | 226 175 | 25600 | -0.017536 |
| 2 1 2 1 | 1 10 1 4 | 225 178 | 25378 | 0.018062 |
| 2 1 2 1 | 2 10 1 4 | 226 178 | 25603 | -0.010968 |
| 2 1 2 1 | 1 13 1 4 | 225 181 | 25381 | 0.025313 |
| 2 1 2 1 | 2 13 1 4 | 226 181 | 25606 | -0.016133 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | 25384 | -0.020669 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | 25609 | 0.013879 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | 25386 | 0.017705 |
| 2 1 2 1 | 1 22 1 4 | 225 190 | 25390 | 0.012541 |
| 3 1 3 1 | 1 8 1 3 | 256 120 | 32760 | -0.011814 |
| 3 1 3 1 | 1 14 1 3 | 256 126 | 32766 | -0.013842 |
| 3 1 3 1 | 1 24 1 3 | 256 136 | 32776 | -0.010824 |
| 3 1 3 1 | 1 6 1 4 | 256 174 | 32814 | -0.011008 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | 32815 | -0.028817 |
| 3 1 3 1 | 2 7 1 4 | 257 175 | 33071 | 0.017536 |
| 3 1 3 1 | 1 10 1 4 | 256 178 | 32818 | -0.018062 |
| 3 1 3 1 | 2 10 1 4 | 257 178 | 33074 | 0.010968 |
| 3 1 3 1 | 1 13 1 4 | 256 181 | 32821 | -0.025313 |
| 3 1 3 1 | 2 13 1 4 | 257 181 | 33077 | 0.016133 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | 32824 | 0.020669 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | 33080 | -0.013879 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | 32826 | -0.017705 |
| 3 1 3 1 | 1 22 1 4 | 256 190 | 32830 | -0.012541 |
| 2 2 2 2 | 1 1 1 1 | 225 225 | 25425 | 0.021557 |
| 2 2 2 2 | 2 1 1 1 | 226 225 | 25650 | -0.050897 |
| 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | 0.046292 |
| 2 2 2 2 | 4 1 1 1 | 228 225 | 26103 | -0.046764 |
| 2 2 2 2 | 7 1 1 1 | 231 225 | 26790 | 0.046871 |
| 2 2 2 2 | 8 1 1 1 | 232 225 | 27021 | -0.022787 |
| 2 2 2 2 | 9 1 1 1 | 233 225 | 27253 | -0.015467 |
| 2 2 2 2 | 10 1 1 1 | 234 225 | 27486 | -0.028055 |
| 2 2 2 2 | 13 1 1 1 | 237 225 | 28191 | -0.015413 |
| 2 2 2 2 | 15 1 1 1 | 239 225 | 28666 | -0.016072 |
| 2 2 2 2 | 17 1 1 1 | 241 225 | 29145 | 0.012351 |
| 2 2 2 2 | 2 2 1 1 | 226 226 | 25651 | 0.024940 |
| 2 2 2 2 | 3 2 1 1 | 227 226 | 25877 | -0.035567 |
| 2 2 2 2 | 4 2 1 1 | 228 226 | 26104 | 0.038364 |
| 2 2 2 2 | 7 2 1 1 | 231 226 | 26791 | -0.031709 |
| 2 2 2 2 | 8 2 1 1 | 232 226 | 27022 | 0.018235 |
| 2 2 2 2 | 10 2 1 1 | 234 226 | 27487 | 0.019386 |
| 2 2 2 2 | 15 2 1 1 | 239 226 | 28667 | 0.011019 |
| 2 2 2 2 | 4 3 1 1 | 228 227 | 26105 | -0.018334 |
| 2 2 2 2 | 7 3 1 1 | 231 227 | 26792 | 0.014142 |
| 2 2 2 2 | 4 4 1 1 | 228 228 | 26106 | 0.011167 |
| 2 2 2 2 | 7 4 1 1 | 231 228 | 26793 | -0.010913 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | 33121 | -0.019896 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | 33378 | 0.031628 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | 33636 | -0.032118 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | 34416 | 0.037973 |
| 3 2 3 2 | 8 1 1 1 | 263 225 | 34678 | -0.017113 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | 34941 | -0.012476 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | 35205 | -0.022032 |
| 3 2 3 2 | 13 1 1 1 | 268 225 | 36003 | -0.012009 |
| 3 2 3 2 | 15 1 1 1 | 270 225 | 36540 | -0.012911 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | 32866 | 0.019896 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | 33379 | -0.015722 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | 33637 | 0.017960 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | 34417 | -0.024130 |
| 3 2 3 2 | 8 2 1 1 | 263 226 | 34679 | 0.012345 |
| 3 2 3 2 | 10 2 1 1 | 265 226 | 35206 | 0.015020 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | 32867 | -0.031628 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | 33123 | 0.015722 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | 32868 | 0.032118 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | 33124 | -0.017960 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | 32871 | -0.037973 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | 33127 | 0.024130 |
| 3 2 3 2 | 1 8 1 1 | 256 232 | 32872 | 0.017113 |
| 3 2 3 2 | 2 8 1 1 | 257 232 | 33128 | -0.012345 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | 32873 | 0.012476 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | 32874 | 0.022032 |
| 3 2 3 2 | 2 10 1 1 | 257 234 | 33130 | -0.015020 |
| 3 2 3 2 | 1 13 1 1 | 256 237 | 32877 | 0.012009 |
| 3 2 3 2 | 1 15 1 1 | 256 239 | 32879 | 0.012911 |
| 3 3 3 3 | 1 1 1 1 | 256 256 | 32896 | -0.021557 |
| 3 3 3 3 | 2 1 1 1 | 257 256 | 33152 | 0.050897 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | -0.046292 |
| 3 3 3 3 | 4 1 1 1 | 259 256 | 33667 | 0.046764 |
| 3 3 3 3 | 7 1 1 1 | 262 256 | 34447 | -0.046871 |
| 3 3 3 3 | 8 1 1 1 | 263 256 | 34709 | 0.022787 |
| 3 3 3 3 | 9 1 1 1 | 264 256 | 34972 | 0.015467 |
| 3 3 3 3 | 10 1 1 1 | 265 256 | 35236 | 0.028055 |
| 3 3 3 3 | 13 1 1 1 | 268 256 | 36034 | 0.015413 |
| 3 3 3 3 | 15 1 1 1 | 270 256 | 36571 | 0.016072 |
| 3 3 3 3 | 17 1 1 1 | 272 256 | 37112 | -0.012351 |
| 3 3 3 3 | 2 2 1 1 | 257 257 | 33153 | -0.024940 |
| 3 3 3 3 | 3 2 1 1 | 258 257 | 33410 | 0.035567 |
| 3 3 3 3 | 4 2 1 1 | 259 257 | 33668 | -0.038364 |
| 3 3 3 3 | 7 2 1 1 | 262 257 | 34448 | 0.031709 |
| 3 3 3 3 | 8 2 1 1 | 263 257 | 34710 | -0.018235 |
| 3 3 3 3 | 10 2 1 1 | 265 257 | 35237 | -0.019386 |
| 3 3 3 3 | 15 2 1 1 | 270 257 | 36572 | -0.011019 |
| 3 3 3 3 | 4 3 1 1 | 259 258 | 33669 | 0.018334 |
| 3 3 3 3 | 7 3 1 1 | 262 258 | 34449 | -0.014142 |
| 3 3 3 3 | 4 4 1 1 | 259 259 | 33670 | -0.011167 |
| 3 3 3 3 | 7 4 1 1 | 262 259 | 34450 | 0.010913 |
| 4 2 3 1 | 9 1 1 3 | 189 63 | 58870 | 0.010779 |
| 4 3 2 1 | 9 1 1 3 | 133 63 | 69188 | -0.010779 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9436
Printed all single excitations greater than 0.192630
Printed all double excitations greater than 0.010759
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.279748
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.279873 7.615726
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.279873
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.279873 7.615736
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -107.025396254192103
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6157 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8391 %
Double Excitation Contribution : 8.1609 %
||T1||/||T2|| : 3.3546
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | 0.750536 |
| 1 1 | 3 4 | 171 | | -0.484495 |
| 1 1 | 6 4 | 174 | | -0.209321 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 4 1 1 4 | 228 169 | 26047 | 0.057306 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | 26734 | -0.057799 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | 33580 | 0.057306 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | 34360 | -0.057799 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9247
Printed all single excitations greater than 0.191665
Printed all double excitations greater than 0.057135
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 175594
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= 0.362345
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2783363471 7.5739172798
2 0.3523110079 9.5868701983
3 0.3600805299 9.7982896454
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.026933049303238
@@ 1 2 -106.952958388441729
@@ 1 3 -106.945188866486035
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5739 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6599 %
Double Excitation Contribution (+/-): 1.1542 % / 2.1860 %
||T1||/||T2|| : 5.3795
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | 0.763233 |
| 1 1 | 3 4 | 171 | | -0.496679 |
| 1 1 | 6 4 | 174 | | -0.215138 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 14 1 4 3 | 182 113 | (+) 16584 | 0.007909 |
| 1 1 1 1 | 1 7 4 3 | 169 119 | (-) 14315 | 0.007344 |
| 1 1 1 1 | 1 8 4 3 | 169 120 | (-) 14316 | 0.009356 |
| 1 1 1 1 | 1 13 4 3 | 169 125 | (-) 14321 | 0.007358 |
| 1 1 1 1 | 1 14 4 3 | 169 126 | (-) 14322 | 0.010833 |
| 1 1 1 1 | 1 24 4 3 | 169 136 | (-) 14332 | 0.009921 |
| 1 1 1 1 | 6 1 4 4 | 174 169 | (-) 15220 | -0.010510 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | -0.024054 |
| 1 1 1 1 | 8 1 4 4 | 176 169 | (-) 15569 | 0.007646 |
| 1 1 1 1 | 10 1 4 4 | 178 169 | (-) 15922 | -0.015634 |
| 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | -0.023755 |
| 1 1 1 1 | 16 1 4 4 | 184 169 | (-) 17005 | 0.019886 |
| 1 1 1 1 | 18 1 4 4 | 186 169 | (-) 17374 | -0.015319 |
| 1 1 1 1 | 22 1 4 4 | 190 169 | (-) 18124 | -0.013608 |
| 1 1 1 1 | 23 1 4 4 | 191 169 | (-) 18314 | 0.007732 |
| 1 1 1 1 | 25 1 4 4 | 193 169 | (-) 18697 | 0.007890 |
| 1 1 1 1 | 28 1 4 4 | 196 169 | (-) 19279 | 0.009002 |
| 1 1 1 1 | 30 1 4 4 | 198 169 | (-) 19672 | 0.008514 |
| 1 1 1 1 | 7 3 4 4 | 175 171 | (-) 15396 | 0.014880 |
| 1 1 1 1 | 10 3 4 4 | 178 171 | (-) 15924 | 0.009585 |
| 1 1 1 1 | 13 3 4 4 | 181 171 | (-) 16461 | 0.014993 |
| 1 1 1 1 | 16 3 4 4 | 184 171 | (-) 17007 | -0.012863 |
| 1 1 1 1 | 18 3 4 4 | 186 171 | (-) 17376 | 0.009260 |
| 1 1 1 1 | 22 3 4 4 | 190 171 | (-) 18126 | 0.009329 |
| 1 1 1 1 | 7 6 4 4 | 175 174 | (-) 15399 | 0.007345 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (+) 25369 | -0.014170 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | -0.015888 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | (+) 25594 | 0.023767 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | 0.026863 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | -0.025030 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | -0.027925 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | (+) 26047 | 0.026428 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | (-) 26047 | 0.030036 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | (+) 26734 | -0.025521 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | (-) 26734 | -0.029837 |
| 2 1 2 1 | 8 1 1 4 | 232 169 | (+) 26965 | 0.013480 |
| 2 1 2 1 | 8 1 1 4 | 232 169 | (-) 26965 | 0.015342 |
| 2 1 2 1 | 10 1 1 4 | 234 169 | (+) 27430 | 0.014536 |
| 2 1 2 1 | 10 1 1 4 | 234 169 | (-) 27430 | 0.017129 |
| 2 1 2 1 | 13 1 1 4 | 237 169 | (+) 28135 | 0.007894 |
| 2 1 2 1 | 13 1 1 4 | 237 169 | (-) 28135 | 0.009404 |
| 2 1 2 1 | 15 1 1 4 | 239 169 | (+) 28610 | 0.008723 |
| 2 1 2 1 | 15 1 1 4 | 239 169 | (-) 28610 | 0.011510 |
| 2 1 2 1 | 1 3 1 4 | 225 171 | (+) 25371 | 0.008612 |
| 2 1 2 1 | 1 3 1 4 | 225 171 | (-) 25371 | 0.010102 |
| 2 1 2 1 | 2 3 1 4 | 226 171 | (+) 25596 | -0.014778 |
| 2 1 2 1 | 2 3 1 4 | 226 171 | (-) 25596 | -0.017400 |
| 2 1 2 1 | 3 3 1 4 | 227 171 | (+) 25822 | 0.015225 |
| 2 1 2 1 | 3 3 1 4 | 227 171 | (-) 25822 | 0.017400 |
| 2 1 2 1 | 4 3 1 4 | 228 171 | (+) 26049 | -0.017132 |
| 2 1 2 1 | 4 3 1 4 | 228 171 | (-) 26049 | -0.019946 |
| 2 1 2 1 | 7 3 1 4 | 231 171 | (+) 26736 | 0.015732 |
| 2 1 2 1 | 7 3 1 4 | 231 171 | (-) 26736 | 0.018748 |
| 2 1 2 1 | 8 3 1 4 | 232 171 | (+) 26967 | -0.009523 |
| 2 1 2 1 | 8 3 1 4 | 232 171 | (-) 26967 | -0.010813 |
| 2 1 2 1 | 10 3 1 4 | 234 171 | (+) 27432 | -0.009430 |
| 2 1 2 1 | 10 3 1 4 | 234 171 | (-) 27432 | -0.011181 |
| 2 1 2 1 | 15 3 1 4 | 239 171 | (-) 28612 | -0.007582 |
| 2 1 2 1 | 2 6 1 4 | 226 174 | (-) 25599 | -0.007497 |
| 2 1 2 1 | 4 6 1 4 | 228 174 | (+) 26052 | -0.007517 |
| 2 1 2 1 | 4 6 1 4 | 228 174 | (-) 26052 | -0.009157 |
| 2 1 2 1 | 7 6 1 4 | 231 174 | (-) 26739 | 0.007496 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (+) 32809 | -0.014170 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | -0.015888 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | (+) 33065 | 0.023767 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | 0.026863 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | -0.025030 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | -0.027925 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | (+) 33580 | 0.026428 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | (-) 33580 | 0.030036 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | (+) 34360 | -0.025521 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | (-) 34360 | -0.029837 |
| 3 1 3 1 | 8 1 1 4 | 263 169 | (+) 34622 | 0.013480 |
| 3 1 3 1 | 8 1 1 4 | 263 169 | (-) 34622 | 0.015342 |
| 3 1 3 1 | 10 1 1 4 | 265 169 | (+) 35149 | 0.014536 |
| 3 1 3 1 | 10 1 1 4 | 265 169 | (-) 35149 | 0.017129 |
| 3 1 3 1 | 13 1 1 4 | 268 169 | (+) 35947 | 0.007894 |
| 3 1 3 1 | 13 1 1 4 | 268 169 | (-) 35947 | 0.009404 |
| 3 1 3 1 | 15 1 1 4 | 270 169 | (+) 36484 | 0.008723 |
| 3 1 3 1 | 15 1 1 4 | 270 169 | (-) 36484 | 0.011510 |
| 3 1 3 1 | 1 3 1 4 | 256 171 | (+) 32811 | 0.008612 |
| 3 1 3 1 | 1 3 1 4 | 256 171 | (-) 32811 | 0.010102 |
| 3 1 3 1 | 2 3 1 4 | 257 171 | (+) 33067 | -0.014778 |
| 3 1 3 1 | 2 3 1 4 | 257 171 | (-) 33067 | -0.017400 |
| 3 1 3 1 | 3 3 1 4 | 258 171 | (+) 33324 | 0.015225 |
| 3 1 3 1 | 3 3 1 4 | 258 171 | (-) 33324 | 0.017400 |
| 3 1 3 1 | 4 3 1 4 | 259 171 | (+) 33582 | -0.017132 |
| 3 1 3 1 | 4 3 1 4 | 259 171 | (-) 33582 | -0.019946 |
| 3 1 3 1 | 7 3 1 4 | 262 171 | (+) 34362 | 0.015732 |
| 3 1 3 1 | 7 3 1 4 | 262 171 | (-) 34362 | 0.018748 |
| 3 1 3 1 | 8 3 1 4 | 263 171 | (+) 34624 | -0.009523 |
| 3 1 3 1 | 8 3 1 4 | 263 171 | (-) 34624 | -0.010813 |
| 3 1 3 1 | 10 3 1 4 | 265 171 | (+) 35151 | -0.009430 |
| 3 1 3 1 | 10 3 1 4 | 265 171 | (-) 35151 | -0.011181 |
| 3 1 3 1 | 15 3 1 4 | 270 171 | (-) 36486 | -0.007582 |
| 3 1 3 1 | 2 6 1 4 | 257 174 | (-) 33070 | -0.007497 |
| 3 1 3 1 | 4 6 1 4 | 259 174 | (+) 33585 | -0.007517 |
| 3 1 3 1 | 4 6 1 4 | 259 174 | (-) 33585 | -0.009157 |
| 3 1 3 1 | 7 6 1 4 | 262 174 | (-) 34365 | 0.007496 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9493
Printed all single excitations greater than 0.196632
Printed all double excitations greater than 0.007310
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5869 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7563 %
Double Excitation Contribution (+/-): 0.9570 % / 1.2867 %
||T1||/||T2|| : 6.6007
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 | 225 | | 0.497330 |
| 2 2 | 2 1 | 226 | | -0.386602 |
| 3 3 | 1 1 | 256 | | 0.497330 |
| 3 3 | 2 1 | 257 | | -0.386602 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 14 1 3 | 225 126 | (-) 25326 | 0.006350 |
| 2 1 2 1 | 1 2 1 4 | 225 170 | (+) 25370 | -0.006436 |
| 2 1 2 1 | 2 2 1 4 | 226 170 | (+) 25595 | 0.006815 |
| 2 1 2 1 | 1 7 1 4 | 225 175 | (+) 25375 | -0.012980 |
| 2 1 2 1 | 1 7 1 4 | 225 175 | (-) 25375 | 0.012320 |
| 2 1 2 1 | 2 7 1 4 | 226 175 | (+) 25600 | 0.009680 |
| 2 1 2 1 | 2 7 1 4 | 226 175 | (-) 25600 | -0.007463 |
| 2 1 2 1 | 1 10 1 4 | 225 178 | (+) 25378 | -0.007830 |
| 2 1 2 1 | 1 10 1 4 | 225 178 | (-) 25378 | 0.008245 |
| 2 1 2 1 | 1 13 1 4 | 225 181 | (+) 25381 | -0.010605 |
| 2 1 2 1 | 1 13 1 4 | 225 181 | (-) 25381 | 0.011566 |
| 2 1 2 1 | 2 13 1 4 | 226 181 | (+) 25606 | 0.007753 |
| 2 1 2 1 | 2 13 1 4 | 226 181 | (-) 25606 | -0.008099 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | 0.008661 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | -0.009554 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | -0.006568 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | 0.007111 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | -0.007209 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | 0.008199 |
| 3 1 3 1 | 1 14 1 3 | 256 126 | (-) 32766 | 0.006350 |
| 3 1 3 1 | 1 2 1 4 | 256 170 | (+) 32810 | -0.006436 |
| 3 1 3 1 | 2 2 1 4 | 257 170 | (+) 33066 | 0.006815 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | (+) 32815 | -0.012980 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | (-) 32815 | 0.012320 |
| 3 1 3 1 | 2 7 1 4 | 257 175 | (+) 33071 | 0.009680 |
| 3 1 3 1 | 2 7 1 4 | 257 175 | (-) 33071 | -0.007463 |
| 3 1 3 1 | 1 10 1 4 | 256 178 | (+) 32818 | -0.007830 |
| 3 1 3 1 | 1 10 1 4 | 256 178 | (-) 32818 | 0.008245 |
| 3 1 3 1 | 1 13 1 4 | 256 181 | (+) 32821 | -0.010605 |
| 3 1 3 1 | 1 13 1 4 | 256 181 | (-) 32821 | 0.011566 |
| 3 1 3 1 | 2 13 1 4 | 257 181 | (+) 33077 | 0.007753 |
| 3 1 3 1 | 2 13 1 4 | 257 181 | (-) 33077 | -0.008099 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | 0.008661 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | -0.009554 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | -0.006568 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | 0.007111 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | -0.007209 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | 0.008199 |
| 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | 0.009582 |
| 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | -0.015844 |
| 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | 0.016720 |
| 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | -0.020668 |
| 2 2 2 2 | 8 1 1 1 | 232 225 | (-) 27021 | 0.009706 |
| 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | 0.007222 |
| 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | 0.012872 |
| 2 2 2 2 | 13 1 1 1 | 237 225 | (-) 28191 | 0.007165 |
| 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | 0.007554 |
| 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | 0.008506 |
| 2 2 2 2 | 4 2 1 1 | 228 226 | (-) 26104 | -0.010133 |
| 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | 0.014555 |
| 2 2 2 2 | 8 2 1 1 | 232 226 | (-) 27022 | -0.007488 |
| 2 2 2 2 | 10 2 1 1 | 234 226 | (-) 27487 | -0.009709 |
| 3 2 3 2 | 1 1 1 1 | 256 225 | (+) 32865 | -0.017187 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | (+) 33121 | 0.020367 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | (-) 33121 | 0.008564 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | -0.017942 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | -0.014010 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | 0.017471 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | 0.014394 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | -0.016330 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | -0.017306 |
| 3 2 3 2 | 8 1 1 1 | 263 225 | (+) 34678 | 0.007538 |
| 3 2 3 2 | 8 1 1 1 | 263 225 | (-) 34678 | 0.007822 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | (+) 35205 | 0.008779 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | (-) 35205 | 0.010146 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | (+) 32866 | 0.020367 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | (-) 32866 | -0.008564 |
| 3 2 3 2 | 2 2 1 1 | 257 226 | (+) 33122 | -0.021196 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | 0.014936 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | 0.007434 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | (+) 33637 | -0.016029 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | (-) 33637 | -0.008701 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | 0.012130 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | 0.011999 |
| 3 2 3 2 | 8 2 1 1 | 263 226 | (+) 34679 | -0.007052 |
| 3 2 3 2 | 8 2 1 1 | 263 226 | (-) 34679 | -0.006137 |
| 3 2 3 2 | 10 2 1 1 | 265 226 | (+) 35206 | -0.006778 |
| 3 2 3 2 | 10 2 1 1 | 265 226 | (-) 35206 | -0.007605 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | -0.017942 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | 0.014010 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | 0.014936 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | -0.007434 |
| 3 2 3 2 | 3 3 1 1 | 258 227 | (+) 33380 | -0.009704 |
| 3 2 3 2 | 4 3 1 1 | 259 227 | (+) 33638 | 0.007935 |
| 3 2 3 2 | 7 3 1 1 | 262 227 | (+) 34418 | -0.006222 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | 0.017471 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | -0.014394 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | (+) 33124 | -0.016029 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | (-) 33124 | 0.008701 |
| 3 2 3 2 | 3 4 1 1 | 258 228 | (+) 33381 | 0.007935 |
| 3 2 3 2 | 4 4 1 1 | 259 228 | (+) 33639 | -0.010057 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | -0.016330 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | 0.017306 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | 0.012130 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | -0.011999 |
| 3 2 3 2 | 3 7 1 1 | 258 231 | (+) 33384 | -0.006222 |
| 3 2 3 2 | 1 8 1 1 | 256 232 | (+) 32872 | 0.007538 |
| 3 2 3 2 | 1 8 1 1 | 256 232 | (-) 32872 | -0.007822 |
| 3 2 3 2 | 2 8 1 1 | 257 232 | (+) 33128 | -0.007052 |
| 3 2 3 2 | 2 8 1 1 | 257 232 | (-) 33128 | 0.006137 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | (+) 32874 | 0.008779 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | (-) 32874 | -0.010146 |
| 3 2 3 2 | 2 10 1 1 | 257 234 | (+) 33130 | -0.006778 |
| 3 2 3 2 | 2 10 1 1 | 257 234 | (-) 33130 | 0.007605 |
| 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | 0.009582 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | -0.015844 |
| 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | 0.016720 |
| 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | -0.020668 |
| 3 3 3 3 | 8 1 1 1 | 263 256 | (-) 34709 | 0.009706 |
| 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | 0.007222 |
| 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | 0.012872 |
| 3 3 3 3 | 13 1 1 1 | 268 256 | (-) 36034 | 0.007165 |
| 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | 0.007554 |
| 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | 0.008506 |
| 3 3 3 3 | 4 2 1 1 | 259 257 | (-) 33668 | -0.010133 |
| 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | 0.014555 |
| 3 3 3 3 | 8 2 1 1 | 263 257 | (-) 34710 | -0.007488 |
| 3 3 3 3 | 10 2 1 1 | 265 257 | (-) 35237 | -0.009709 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8993
Printed all single excitations greater than 0.197744
Printed all double excitations greater than 0.005992
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.7983 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9188 %
Double Excitation Contribution (+/-): 1.0593 % / 2.0219 %
||T1||/||T2|| : 5.6084
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 4 | 170 | | -0.784381 |
| 1 1 | 4 4 | 172 | | 0.373673 |
| 1 1 | 7 4 | 175 | | -0.282779 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 14 2 4 3 | 182 114 | (+) 16585 | -0.007846 |
| 1 1 1 1 | 2 7 4 3 | 170 119 | (-) 14484 | -0.007510 |
| 1 1 1 1 | 2 8 4 3 | 170 120 | (-) 14485 | -0.009259 |
| 1 1 1 1 | 2 13 4 3 | 170 125 | (-) 14490 | -0.008074 |
| 1 1 1 1 | 2 14 4 3 | 170 126 | (-) 14491 | -0.010742 |
| 1 1 1 1 | 2 24 4 3 | 170 136 | (-) 14501 | -0.010409 |
| 1 1 1 1 | 6 2 4 4 | 174 170 | (-) 15221 | 0.009264 |
| 1 1 1 1 | 7 2 4 4 | 175 170 | (-) 15395 | 0.023553 |
| 1 1 1 1 | 8 2 4 4 | 176 170 | (-) 15570 | -0.007271 |
| 1 1 1 1 | 10 2 4 4 | 178 170 | (-) 15923 | 0.016860 |
| 1 1 1 1 | 13 2 4 4 | 181 170 | (-) 16460 | 0.024649 |
| 1 1 1 1 | 16 2 4 4 | 184 170 | (-) 17006 | -0.020081 |
| 1 1 1 1 | 18 2 4 4 | 186 170 | (-) 17375 | 0.017700 |
| 1 1 1 1 | 22 2 4 4 | 190 170 | (-) 18125 | 0.012391 |
| 1 1 1 1 | 23 2 4 4 | 191 170 | (-) 18315 | -0.007240 |
| 1 1 1 1 | 28 2 4 4 | 196 170 | (-) 19280 | -0.007932 |
| 1 1 1 1 | 30 2 4 4 | 198 170 | (-) 19673 | -0.009722 |
| 1 1 1 1 | 7 4 4 4 | 175 172 | (-) 15397 | -0.011396 |
| 1 1 1 1 | 10 4 4 4 | 178 172 | (-) 15925 | -0.007296 |
| 1 1 1 1 | 13 4 4 4 | 181 172 | (-) 16462 | -0.011228 |
| 1 1 1 1 | 16 4 4 4 | 184 172 | (-) 17008 | 0.009316 |
| 1 1 1 1 | 18 4 4 4 | 186 172 | (-) 17377 | -0.007642 |
| 1 1 1 1 | 13 7 4 4 | 181 175 | (-) 16465 | 0.007233 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | -0.007284 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | (+) 26047 | 0.007652 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | (-) 26047 | 0.007852 |
| 2 1 2 1 | 1 2 1 4 | 225 170 | (+) 25370 | 0.013318 |
| 2 1 2 1 | 1 2 1 4 | 225 170 | (-) 25370 | 0.016202 |
| 2 1 2 1 | 2 2 1 4 | 226 170 | (+) 25595 | -0.022554 |
| 2 1 2 1 | 2 2 1 4 | 226 170 | (-) 25595 | -0.025622 |
| 2 1 2 1 | 3 2 1 4 | 227 170 | (+) 25821 | 0.025475 |
| 2 1 2 1 | 3 2 1 4 | 227 170 | (-) 25821 | 0.029105 |
| 2 1 2 1 | 4 2 1 4 | 228 170 | (+) 26048 | -0.023873 |
| 2 1 2 1 | 4 2 1 4 | 228 170 | (-) 26048 | -0.027136 |
| 2 1 2 1 | 7 2 1 4 | 231 170 | (+) 26735 | 0.026778 |
| 2 1 2 1 | 7 2 1 4 | 231 170 | (-) 26735 | 0.031250 |
| 2 1 2 1 | 8 2 1 4 | 232 170 | (+) 26966 | -0.010342 |
| 2 1 2 1 | 8 2 1 4 | 232 170 | (-) 26966 | -0.012307 |
| 2 1 2 1 | 9 2 1 4 | 233 170 | (+) 27198 | -0.009259 |
| 2 1 2 1 | 9 2 1 4 | 233 170 | (-) 27198 | -0.009607 |
| 2 1 2 1 | 10 2 1 4 | 234 170 | (+) 27431 | -0.014424 |
| 2 1 2 1 | 10 2 1 4 | 234 170 | (-) 27431 | -0.017091 |
| 2 1 2 1 | 13 2 1 4 | 237 170 | (+) 28136 | -0.007739 |
| 2 1 2 1 | 13 2 1 4 | 237 170 | (-) 28136 | -0.009305 |
| 2 1 2 1 | 15 2 1 4 | 239 170 | (+) 28611 | -0.008436 |
| 2 1 2 1 | 15 2 1 4 | 239 170 | (-) 28611 | -0.011332 |
| 2 1 2 1 | 2 4 1 4 | 226 172 | (+) 25597 | 0.010823 |
| 2 1 2 1 | 2 4 1 4 | 226 172 | (-) 25597 | 0.011466 |
| 2 1 2 1 | 3 4 1 4 | 227 172 | (+) 25823 | -0.010191 |
| 2 1 2 1 | 3 4 1 4 | 227 172 | (-) 25823 | -0.013080 |
| 2 1 2 1 | 4 4 1 4 | 228 172 | (+) 26050 | 0.011690 |
| 2 1 2 1 | 4 4 1 4 | 228 172 | (-) 26050 | 0.012859 |
| 2 1 2 1 | 7 4 1 4 | 231 172 | (+) 26737 | -0.011575 |
| 2 1 2 1 | 7 4 1 4 | 231 172 | (-) 26737 | -0.014358 |
| 2 1 2 1 | 10 4 1 4 | 234 172 | (-) 27433 | 0.008087 |
| 2 1 2 1 | 2 7 1 4 | 226 175 | (-) 25600 | -0.008652 |
| 2 1 2 1 | 3 7 1 4 | 227 175 | (-) 25826 | 0.009803 |
| 2 1 2 1 | 4 7 1 4 | 228 175 | (-) 26053 | -0.007512 |
| 2 1 2 1 | 7 7 1 4 | 231 175 | (+) 26740 | 0.008069 |
| 2 1 2 1 | 7 7 1 4 | 231 175 | (-) 26740 | 0.010487 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | -0.007284 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | (+) 33580 | 0.007652 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | (-) 33580 | 0.007852 |
| 3 1 3 1 | 1 2 1 4 | 256 170 | (+) 32810 | 0.013318 |
| 3 1 3 1 | 1 2 1 4 | 256 170 | (-) 32810 | 0.016202 |
| 3 1 3 1 | 2 2 1 4 | 257 170 | (+) 33066 | -0.022554 |
| 3 1 3 1 | 2 2 1 4 | 257 170 | (-) 33066 | -0.025622 |
| 3 1 3 1 | 3 2 1 4 | 258 170 | (+) 33323 | 0.025475 |
| 3 1 3 1 | 3 2 1 4 | 258 170 | (-) 33323 | 0.029105 |
| 3 1 3 1 | 4 2 1 4 | 259 170 | (+) 33581 | -0.023873 |
| 3 1 3 1 | 4 2 1 4 | 259 170 | (-) 33581 | -0.027136 |
| 3 1 3 1 | 7 2 1 4 | 262 170 | (+) 34361 | 0.026778 |
| 3 1 3 1 | 7 2 1 4 | 262 170 | (-) 34361 | 0.031250 |
| 3 1 3 1 | 8 2 1 4 | 263 170 | (+) 34623 | -0.010342 |
| 3 1 3 1 | 8 2 1 4 | 263 170 | (-) 34623 | -0.012307 |
| 3 1 3 1 | 9 2 1 4 | 264 170 | (+) 34886 | -0.009259 |
| 3 1 3 1 | 9 2 1 4 | 264 170 | (-) 34886 | -0.009607 |
| 3 1 3 1 | 10 2 1 4 | 265 170 | (+) 35150 | -0.014424 |
| 3 1 3 1 | 10 2 1 4 | 265 170 | (-) 35150 | -0.017091 |
| 3 1 3 1 | 13 2 1 4 | 268 170 | (+) 35948 | -0.007739 |
| 3 1 3 1 | 13 2 1 4 | 268 170 | (-) 35948 | -0.009305 |
| 3 1 3 1 | 15 2 1 4 | 270 170 | (+) 36485 | -0.008436 |
| 3 1 3 1 | 15 2 1 4 | 270 170 | (-) 36485 | -0.011332 |
| 3 1 3 1 | 2 4 1 4 | 257 172 | (+) 33068 | 0.010823 |
| 3 1 3 1 | 2 4 1 4 | 257 172 | (-) 33068 | 0.011466 |
| 3 1 3 1 | 3 4 1 4 | 258 172 | (+) 33325 | -0.010191 |
| 3 1 3 1 | 3 4 1 4 | 258 172 | (-) 33325 | -0.013080 |
| 3 1 3 1 | 4 4 1 4 | 259 172 | (+) 33583 | 0.011690 |
| 3 1 3 1 | 4 4 1 4 | 259 172 | (-) 33583 | 0.012859 |
| 3 1 3 1 | 7 4 1 4 | 262 172 | (+) 34363 | -0.011575 |
| 3 1 3 1 | 7 4 1 4 | 262 172 | (-) 34363 | -0.014358 |
| 3 1 3 1 | 10 4 1 4 | 265 172 | (-) 35152 | 0.008087 |
| 3 1 3 1 | 2 7 1 4 | 257 175 | (-) 33071 | -0.008652 |
| 3 1 3 1 | 3 7 1 4 | 258 175 | (-) 33328 | 0.009803 |
| 3 1 3 1 | 4 7 1 4 | 259 175 | (-) 33586 | -0.007512 |
| 3 1 3 1 | 7 7 1 4 | 262 175 | (+) 34366 | 0.008069 |
| 3 1 3 1 | 7 7 1 4 | 262 175 | (-) 34366 | 0.010487 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9257
Printed all single excitations greater than 0.196895
Printed all double excitations greater than 0.007021
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= 0.360081
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.278346 7.574180
2 0.352293 9.586379
3 0.360086 9.798441
Converged root to diff. -0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -106.945183303314693
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5742 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6631 %
Double Excitation Contribution (+/-): 1.1529 % / 2.1840 %
||T1||/||T2|| : 5.3822
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | 0.763247 |
| 1 1 | 3 4 | 171 | | -0.496681 |
| 1 1 | 6 4 | 174 | | -0.215132 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 14 1 4 3 | 182 113 | (+) 16584 | 0.007908 |
| 1 1 1 1 | 1 7 4 3 | 169 119 | (-) 14315 | 0.007342 |
| 1 1 1 1 | 1 8 4 3 | 169 120 | (-) 14316 | 0.009355 |
| 1 1 1 1 | 1 13 4 3 | 169 125 | (-) 14321 | 0.007358 |
| 1 1 1 1 | 1 14 4 3 | 169 126 | (-) 14322 | 0.010832 |
| 1 1 1 1 | 1 24 4 3 | 169 136 | (-) 14332 | 0.009921 |
| 1 1 1 1 | 6 1 4 4 | 174 169 | (-) 15220 | -0.010501 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | -0.024034 |
| 1 1 1 1 | 8 1 4 4 | 176 169 | (-) 15569 | 0.007640 |
| 1 1 1 1 | 10 1 4 4 | 178 169 | (-) 15922 | -0.015625 |
| 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | -0.023746 |
| 1 1 1 1 | 16 1 4 4 | 184 169 | (-) 17005 | 0.019879 |
| 1 1 1 1 | 18 1 4 4 | 186 169 | (-) 17374 | -0.015314 |
| 1 1 1 1 | 22 1 4 4 | 190 169 | (-) 18124 | -0.013606 |
| 1 1 1 1 | 23 1 4 4 | 191 169 | (-) 18314 | 0.007730 |
| 1 1 1 1 | 25 1 4 4 | 193 169 | (-) 18697 | 0.007888 |
| 1 1 1 1 | 28 1 4 4 | 196 169 | (-) 19279 | 0.009001 |
| 1 1 1 1 | 30 1 4 4 | 198 169 | (-) 19672 | 0.008513 |
| 1 1 1 1 | 7 3 4 4 | 175 171 | (-) 15396 | 0.014870 |
| 1 1 1 1 | 10 3 4 4 | 178 171 | (-) 15924 | 0.009579 |
| 1 1 1 1 | 13 3 4 4 | 181 171 | (-) 16461 | 0.014987 |
| 1 1 1 1 | 16 3 4 4 | 184 171 | (-) 17007 | -0.012859 |
| 1 1 1 1 | 18 3 4 4 | 186 171 | (-) 17376 | 0.009258 |
| 1 1 1 1 | 22 3 4 4 | 190 171 | (-) 18126 | 0.009328 |
| 1 1 1 1 | 7 6 4 4 | 175 174 | (-) 15399 | 0.007339 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (+) 25369 | -0.014156 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | -0.015872 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | (+) 25594 | 0.023745 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | 0.026839 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | -0.025008 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | -0.027904 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | (+) 26047 | 0.026410 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | (-) 26047 | 0.030017 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | (+) 26734 | -0.025509 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | (-) 26734 | -0.029826 |
| 2 1 2 1 | 8 1 1 4 | 232 169 | (+) 26965 | 0.013475 |
| 2 1 2 1 | 8 1 1 4 | 232 169 | (-) 26965 | 0.015336 |
| 2 1 2 1 | 10 1 1 4 | 234 169 | (+) 27430 | 0.014534 |
| 2 1 2 1 | 10 1 1 4 | 234 169 | (-) 27430 | 0.017127 |
| 2 1 2 1 | 13 1 1 4 | 237 169 | (+) 28135 | 0.007893 |
| 2 1 2 1 | 13 1 1 4 | 237 169 | (-) 28135 | 0.009403 |
| 2 1 2 1 | 15 1 1 4 | 239 169 | (+) 28610 | 0.008722 |
| 2 1 2 1 | 15 1 1 4 | 239 169 | (-) 28610 | 0.011509 |
| 2 1 2 1 | 7 2 1 4 | 231 170 | (-) 26735 | -0.007308 |
| 2 1 2 1 | 1 3 1 4 | 225 171 | (+) 25371 | 0.008605 |
| 2 1 2 1 | 1 3 1 4 | 225 171 | (-) 25371 | 0.010094 |
| 2 1 2 1 | 2 3 1 4 | 226 171 | (+) 25596 | -0.014767 |
| 2 1 2 1 | 2 3 1 4 | 226 171 | (-) 25596 | -0.017387 |
| 2 1 2 1 | 3 3 1 4 | 227 171 | (+) 25822 | 0.015215 |
| 2 1 2 1 | 3 3 1 4 | 227 171 | (-) 25822 | 0.017389 |
| 2 1 2 1 | 4 3 1 4 | 228 171 | (+) 26049 | -0.017122 |
| 2 1 2 1 | 4 3 1 4 | 228 171 | (-) 26049 | -0.019935 |
| 2 1 2 1 | 7 3 1 4 | 231 171 | (+) 26736 | 0.015725 |
| 2 1 2 1 | 7 3 1 4 | 231 171 | (-) 26736 | 0.018742 |
| 2 1 2 1 | 8 3 1 4 | 232 171 | (+) 26967 | -0.009520 |
| 2 1 2 1 | 8 3 1 4 | 232 171 | (-) 26967 | -0.010810 |
| 2 1 2 1 | 10 3 1 4 | 234 171 | (+) 27432 | -0.009429 |
| 2 1 2 1 | 10 3 1 4 | 234 171 | (-) 27432 | -0.011180 |
| 2 1 2 1 | 15 3 1 4 | 239 171 | (-) 28612 | -0.007582 |
| 2 1 2 1 | 2 6 1 4 | 226 174 | (-) 25599 | -0.007492 |
| 2 1 2 1 | 4 6 1 4 | 228 174 | (+) 26052 | -0.007512 |
| 2 1 2 1 | 4 6 1 4 | 228 174 | (-) 26052 | -0.009152 |
| 2 1 2 1 | 7 6 1 4 | 231 174 | (-) 26739 | 0.007493 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (+) 32809 | -0.014156 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | -0.015872 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | (+) 33065 | 0.023745 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | 0.026839 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | -0.025008 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | -0.027904 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | (+) 33580 | 0.026410 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | (-) 33580 | 0.030017 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | (+) 34360 | -0.025509 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | (-) 34360 | -0.029826 |
| 3 1 3 1 | 8 1 1 4 | 263 169 | (+) 34622 | 0.013475 |
| 3 1 3 1 | 8 1 1 4 | 263 169 | (-) 34622 | 0.015336 |
| 3 1 3 1 | 10 1 1 4 | 265 169 | (+) 35149 | 0.014534 |
| 3 1 3 1 | 10 1 1 4 | 265 169 | (-) 35149 | 0.017127 |
| 3 1 3 1 | 13 1 1 4 | 268 169 | (+) 35947 | 0.007893 |
| 3 1 3 1 | 13 1 1 4 | 268 169 | (-) 35947 | 0.009403 |
| 3 1 3 1 | 15 1 1 4 | 270 169 | (+) 36484 | 0.008722 |
| 3 1 3 1 | 15 1 1 4 | 270 169 | (-) 36484 | 0.011509 |
| 3 1 3 1 | 7 2 1 4 | 262 170 | (-) 34361 | -0.007308 |
| 3 1 3 1 | 1 3 1 4 | 256 171 | (+) 32811 | 0.008605 |
| 3 1 3 1 | 1 3 1 4 | 256 171 | (-) 32811 | 0.010094 |
| 3 1 3 1 | 2 3 1 4 | 257 171 | (+) 33067 | -0.014767 |
| 3 1 3 1 | 2 3 1 4 | 257 171 | (-) 33067 | -0.017387 |
| 3 1 3 1 | 3 3 1 4 | 258 171 | (+) 33324 | 0.015215 |
| 3 1 3 1 | 3 3 1 4 | 258 171 | (-) 33324 | 0.017389 |
| 3 1 3 1 | 4 3 1 4 | 259 171 | (+) 33582 | -0.017122 |
| 3 1 3 1 | 4 3 1 4 | 259 171 | (-) 33582 | -0.019935 |
| 3 1 3 1 | 7 3 1 4 | 262 171 | (+) 34362 | 0.015725 |
| 3 1 3 1 | 7 3 1 4 | 262 171 | (-) 34362 | 0.018742 |
| 3 1 3 1 | 8 3 1 4 | 263 171 | (+) 34624 | -0.009520 |
| 3 1 3 1 | 8 3 1 4 | 263 171 | (-) 34624 | -0.010810 |
| 3 1 3 1 | 10 3 1 4 | 265 171 | (+) 35151 | -0.009429 |
| 3 1 3 1 | 10 3 1 4 | 265 171 | (-) 35151 | -0.011180 |
| 3 1 3 1 | 15 3 1 4 | 270 171 | (-) 36486 | -0.007582 |
| 3 1 3 1 | 2 6 1 4 | 257 174 | (-) 33070 | -0.007492 |
| 3 1 3 1 | 4 6 1 4 | 259 174 | (+) 33585 | -0.007512 |
| 3 1 3 1 | 4 6 1 4 | 259 174 | (-) 33585 | -0.009152 |
| 3 1 3 1 | 7 6 1 4 | 262 174 | (-) 34365 | 0.007493 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9494
Printed all single excitations greater than 0.196635
Printed all double excitations greater than 0.007307
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5864 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7564 %
Double Excitation Contribution (+/-): 0.9569 % / 1.2867 %
||T1||/||T2|| : 6.6008
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 | 225 | | 0.497348 |
| 2 2 | 2 1 | 226 | | -0.386616 |
| 3 3 | 1 1 | 256 | | 0.497348 |
| 3 3 | 2 1 | 257 | | -0.386616 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 14 1 3 | 225 126 | (-) 25326 | 0.006350 |
| 2 1 2 1 | 1 2 1 4 | 225 170 | (+) 25370 | -0.006432 |
| 2 1 2 1 | 2 2 1 4 | 226 170 | (+) 25595 | 0.006809 |
| 2 1 2 1 | 1 7 1 4 | 225 175 | (+) 25375 | -0.012979 |
| 2 1 2 1 | 1 7 1 4 | 225 175 | (-) 25375 | 0.012321 |
| 2 1 2 1 | 2 7 1 4 | 226 175 | (+) 25600 | 0.009679 |
| 2 1 2 1 | 2 7 1 4 | 226 175 | (-) 25600 | -0.007465 |
| 2 1 2 1 | 1 10 1 4 | 225 178 | (+) 25378 | -0.007830 |
| 2 1 2 1 | 1 10 1 4 | 225 178 | (-) 25378 | 0.008245 |
| 2 1 2 1 | 1 13 1 4 | 225 181 | (+) 25381 | -0.010606 |
| 2 1 2 1 | 1 13 1 4 | 225 181 | (-) 25381 | 0.011567 |
| 2 1 2 1 | 2 13 1 4 | 226 181 | (+) 25606 | 0.007753 |
| 2 1 2 1 | 2 13 1 4 | 226 181 | (-) 25606 | -0.008100 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | 0.008661 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | -0.009554 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | -0.006569 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | 0.007112 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | -0.007209 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | 0.008199 |
| 3 1 3 1 | 1 14 1 3 | 256 126 | (-) 32766 | 0.006350 |
| 3 1 3 1 | 1 2 1 4 | 256 170 | (+) 32810 | -0.006432 |
| 3 1 3 1 | 2 2 1 4 | 257 170 | (+) 33066 | 0.006809 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | (+) 32815 | -0.012979 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | (-) 32815 | 0.012321 |
| 3 1 3 1 | 2 7 1 4 | 257 175 | (+) 33071 | 0.009679 |
| 3 1 3 1 | 2 7 1 4 | 257 175 | (-) 33071 | -0.007465 |
| 3 1 3 1 | 1 10 1 4 | 256 178 | (+) 32818 | -0.007830 |
| 3 1 3 1 | 1 10 1 4 | 256 178 | (-) 32818 | 0.008245 |
| 3 1 3 1 | 1 13 1 4 | 256 181 | (+) 32821 | -0.010606 |
| 3 1 3 1 | 1 13 1 4 | 256 181 | (-) 32821 | 0.011567 |
| 3 1 3 1 | 2 13 1 4 | 257 181 | (+) 33077 | 0.007753 |
| 3 1 3 1 | 2 13 1 4 | 257 181 | (-) 33077 | -0.008100 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | 0.008661 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | -0.009554 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | -0.006569 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | 0.007112 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | -0.007209 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | 0.008199 |
| 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | 0.009583 |
| 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | -0.015845 |
| 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | 0.016721 |
| 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | -0.020669 |
| 2 2 2 2 | 8 1 1 1 | 232 225 | (-) 27021 | 0.009706 |
| 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | 0.007222 |
| 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | 0.012872 |
| 2 2 2 2 | 13 1 1 1 | 237 225 | (-) 28191 | 0.007165 |
| 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | 0.007554 |
| 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | 0.008507 |
| 2 2 2 2 | 4 2 1 1 | 228 226 | (-) 26104 | -0.010133 |
| 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | 0.014556 |
| 2 2 2 2 | 8 2 1 1 | 232 226 | (-) 27022 | -0.007488 |
| 2 2 2 2 | 10 2 1 1 | 234 226 | (-) 27487 | -0.009710 |
| 3 2 3 2 | 1 1 1 1 | 256 225 | (+) 32865 | -0.017188 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | (+) 33121 | 0.020368 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | (-) 33121 | 0.008564 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | -0.017943 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | -0.014011 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | 0.017472 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | 0.014395 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | -0.016331 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | -0.017306 |
| 3 2 3 2 | 8 1 1 1 | 263 225 | (+) 34678 | 0.007539 |
| 3 2 3 2 | 8 1 1 1 | 263 225 | (-) 34678 | 0.007822 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | (+) 35205 | 0.008779 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | (-) 35205 | 0.010146 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | (+) 32866 | 0.020368 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | (-) 32866 | -0.008564 |
| 3 2 3 2 | 2 2 1 1 | 257 226 | (+) 33122 | -0.021197 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | 0.014937 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | 0.007435 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | (+) 33637 | -0.016030 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | (-) 33637 | -0.008702 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | 0.012131 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | 0.012000 |
| 3 2 3 2 | 8 2 1 1 | 263 226 | (+) 34679 | -0.007053 |
| 3 2 3 2 | 8 2 1 1 | 263 226 | (-) 34679 | -0.006138 |
| 3 2 3 2 | 10 2 1 1 | 265 226 | (+) 35206 | -0.006778 |
| 3 2 3 2 | 10 2 1 1 | 265 226 | (-) 35206 | -0.007606 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | -0.017943 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | 0.014011 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | 0.014937 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | -0.007435 |
| 3 2 3 2 | 3 3 1 1 | 258 227 | (+) 33380 | -0.009704 |
| 3 2 3 2 | 4 3 1 1 | 259 227 | (+) 33638 | 0.007936 |
| 3 2 3 2 | 7 3 1 1 | 262 227 | (+) 34418 | -0.006222 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | 0.017472 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | -0.014395 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | (+) 33124 | -0.016030 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | (-) 33124 | 0.008702 |
| 3 2 3 2 | 3 4 1 1 | 258 228 | (+) 33381 | 0.007936 |
| 3 2 3 2 | 4 4 1 1 | 259 228 | (+) 33639 | -0.010057 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | -0.016331 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | 0.017306 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | 0.012131 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | -0.012000 |
| 3 2 3 2 | 3 7 1 1 | 258 231 | (+) 33384 | -0.006222 |
| 3 2 3 2 | 1 8 1 1 | 256 232 | (+) 32872 | 0.007539 |
| 3 2 3 2 | 1 8 1 1 | 256 232 | (-) 32872 | -0.007822 |
| 3 2 3 2 | 2 8 1 1 | 257 232 | (+) 33128 | -0.007053 |
| 3 2 3 2 | 2 8 1 1 | 257 232 | (-) 33128 | 0.006138 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | (+) 32874 | 0.008779 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | (-) 32874 | -0.010146 |
| 3 2 3 2 | 2 10 1 1 | 257 234 | (+) 33130 | -0.006778 |
| 3 2 3 2 | 2 10 1 1 | 257 234 | (-) 33130 | 0.007606 |
| 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | 0.009583 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | -0.015845 |
| 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | 0.016721 |
| 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | -0.020669 |
| 3 3 3 3 | 8 1 1 1 | 263 256 | (-) 34709 | 0.009706 |
| 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | 0.007222 |
| 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | 0.012872 |
| 3 3 3 3 | 13 1 1 1 | 268 256 | (-) 36034 | 0.007165 |
| 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | 0.007554 |
| 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | 0.008507 |
| 3 3 3 3 | 4 2 1 1 | 259 257 | (-) 33668 | -0.010133 |
| 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | 0.014556 |
| 3 3 3 3 | 8 2 1 1 | 263 257 | (-) 34710 | -0.007488 |
| 3 3 3 3 | 10 2 1 1 | 265 257 | (-) 35237 | -0.009710 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8993
Printed all single excitations greater than 0.197744
Printed all double excitations greater than 0.005991
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.7984 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9215 %
Double Excitation Contribution (+/-): 1.0582 % / 2.0203 %
||T1||/||T2|| : 5.6110
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 4 | 170 | | -0.784400 |
| 1 1 | 4 4 | 172 | | 0.373688 |
| 1 1 | 7 4 | 175 | | -0.282766 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 14 2 4 3 | 182 114 | (+) 16585 | -0.007845 |
| 1 1 1 1 | 2 7 4 3 | 170 119 | (-) 14484 | -0.007509 |
| 1 1 1 1 | 2 8 4 3 | 170 120 | (-) 14485 | -0.009258 |
| 1 1 1 1 | 2 13 4 3 | 170 125 | (-) 14490 | -0.008073 |
| 1 1 1 1 | 2 14 4 3 | 170 126 | (-) 14491 | -0.010740 |
| 1 1 1 1 | 2 24 4 3 | 170 136 | (-) 14501 | -0.010407 |
| 1 1 1 1 | 6 2 4 4 | 174 170 | (-) 15221 | 0.009256 |
| 1 1 1 1 | 7 2 4 4 | 175 170 | (-) 15395 | 0.023539 |
| 1 1 1 1 | 8 2 4 4 | 176 170 | (-) 15570 | -0.007267 |
| 1 1 1 1 | 10 2 4 4 | 178 170 | (-) 15923 | 0.016853 |
| 1 1 1 1 | 13 2 4 4 | 181 170 | (-) 16460 | 0.024639 |
| 1 1 1 1 | 16 2 4 4 | 184 170 | (-) 17006 | -0.020075 |
| 1 1 1 1 | 18 2 4 4 | 186 170 | (-) 17375 | 0.017696 |
| 1 1 1 1 | 22 2 4 4 | 190 170 | (-) 18125 | 0.012389 |
| 1 1 1 1 | 23 2 4 4 | 191 170 | (-) 18315 | -0.007239 |
| 1 1 1 1 | 28 2 4 4 | 196 170 | (-) 19280 | -0.007932 |
| 1 1 1 1 | 30 2 4 4 | 198 170 | (-) 19673 | -0.009721 |
| 1 1 1 1 | 7 4 4 4 | 175 172 | (-) 15397 | -0.011389 |
| 1 1 1 1 | 10 4 4 4 | 178 172 | (-) 15925 | -0.007292 |
| 1 1 1 1 | 13 4 4 4 | 181 172 | (-) 16462 | -0.011224 |
| 1 1 1 1 | 16 4 4 4 | 184 172 | (-) 17008 | 0.009314 |
| 1 1 1 1 | 18 4 4 4 | 186 172 | (-) 17377 | -0.007641 |
| 1 1 1 1 | 13 7 4 4 | 181 175 | (-) 16465 | 0.007230 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | -0.007278 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | (+) 26047 | 0.007648 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | (-) 26047 | 0.007847 |
| 2 1 2 1 | 1 2 1 4 | 225 170 | (+) 25370 | 0.013305 |
| 2 1 2 1 | 1 2 1 4 | 225 170 | (-) 25370 | 0.016187 |
| 2 1 2 1 | 2 2 1 4 | 226 170 | (+) 25595 | -0.022534 |
| 2 1 2 1 | 2 2 1 4 | 226 170 | (-) 25595 | -0.025601 |
| 2 1 2 1 | 3 2 1 4 | 227 170 | (+) 25821 | 0.025457 |
| 2 1 2 1 | 3 2 1 4 | 227 170 | (-) 25821 | 0.029086 |
| 2 1 2 1 | 4 2 1 4 | 228 170 | (+) 26048 | -0.023858 |
| 2 1 2 1 | 4 2 1 4 | 228 170 | (-) 26048 | -0.027121 |
| 2 1 2 1 | 7 2 1 4 | 231 170 | (+) 26735 | 0.026769 |
| 2 1 2 1 | 7 2 1 4 | 231 170 | (-) 26735 | 0.031240 |
| 2 1 2 1 | 8 2 1 4 | 232 170 | (+) 26966 | -0.010338 |
| 2 1 2 1 | 8 2 1 4 | 232 170 | (-) 26966 | -0.012302 |
| 2 1 2 1 | 9 2 1 4 | 233 170 | (+) 27198 | -0.009256 |
| 2 1 2 1 | 9 2 1 4 | 233 170 | (-) 27198 | -0.009606 |
| 2 1 2 1 | 10 2 1 4 | 234 170 | (+) 27431 | -0.014421 |
| 2 1 2 1 | 10 2 1 4 | 234 170 | (-) 27431 | -0.017087 |
| 2 1 2 1 | 13 2 1 4 | 237 170 | (+) 28136 | -0.007738 |
| 2 1 2 1 | 13 2 1 4 | 237 170 | (-) 28136 | -0.009304 |
| 2 1 2 1 | 15 2 1 4 | 239 170 | (+) 28611 | -0.008435 |
| 2 1 2 1 | 15 2 1 4 | 239 170 | (-) 28611 | -0.011331 |
| 2 1 2 1 | 2 4 1 4 | 226 172 | (+) 25597 | 0.010814 |
| 2 1 2 1 | 2 4 1 4 | 226 172 | (-) 25597 | 0.011458 |
| 2 1 2 1 | 3 4 1 4 | 227 172 | (+) 25823 | -0.010183 |
| 2 1 2 1 | 3 4 1 4 | 227 172 | (-) 25823 | -0.013073 |
| 2 1 2 1 | 4 4 1 4 | 228 172 | (+) 26050 | 0.011683 |
| 2 1 2 1 | 4 4 1 4 | 228 172 | (-) 26050 | 0.012853 |
| 2 1 2 1 | 7 4 1 4 | 231 172 | (+) 26737 | -0.011571 |
| 2 1 2 1 | 7 4 1 4 | 231 172 | (-) 26737 | -0.014353 |
| 2 1 2 1 | 10 4 1 4 | 234 172 | (-) 27433 | 0.008085 |
| 2 1 2 1 | 2 7 1 4 | 226 175 | (-) 25600 | -0.008647 |
| 2 1 2 1 | 3 7 1 4 | 227 175 | (-) 25826 | 0.009799 |
| 2 1 2 1 | 4 7 1 4 | 228 175 | (-) 26053 | -0.007509 |
| 2 1 2 1 | 7 7 1 4 | 231 175 | (+) 26740 | 0.008065 |
| 2 1 2 1 | 7 7 1 4 | 231 175 | (-) 26740 | 0.010484 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | -0.007278 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | (+) 33580 | 0.007648 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | (-) 33580 | 0.007847 |
| 3 1 3 1 | 1 2 1 4 | 256 170 | (+) 32810 | 0.013305 |
| 3 1 3 1 | 1 2 1 4 | 256 170 | (-) 32810 | 0.016187 |
| 3 1 3 1 | 2 2 1 4 | 257 170 | (+) 33066 | -0.022534 |
| 3 1 3 1 | 2 2 1 4 | 257 170 | (-) 33066 | -0.025601 |
| 3 1 3 1 | 3 2 1 4 | 258 170 | (+) 33323 | 0.025457 |
| 3 1 3 1 | 3 2 1 4 | 258 170 | (-) 33323 | 0.029086 |
| 3 1 3 1 | 4 2 1 4 | 259 170 | (+) 33581 | -0.023858 |
| 3 1 3 1 | 4 2 1 4 | 259 170 | (-) 33581 | -0.027121 |
| 3 1 3 1 | 7 2 1 4 | 262 170 | (+) 34361 | 0.026769 |
| 3 1 3 1 | 7 2 1 4 | 262 170 | (-) 34361 | 0.031240 |
| 3 1 3 1 | 8 2 1 4 | 263 170 | (+) 34623 | -0.010338 |
| 3 1 3 1 | 8 2 1 4 | 263 170 | (-) 34623 | -0.012302 |
| 3 1 3 1 | 9 2 1 4 | 264 170 | (+) 34886 | -0.009256 |
| 3 1 3 1 | 9 2 1 4 | 264 170 | (-) 34886 | -0.009606 |
| 3 1 3 1 | 10 2 1 4 | 265 170 | (+) 35150 | -0.014421 |
| 3 1 3 1 | 10 2 1 4 | 265 170 | (-) 35150 | -0.017087 |
| 3 1 3 1 | 13 2 1 4 | 268 170 | (+) 35948 | -0.007738 |
| 3 1 3 1 | 13 2 1 4 | 268 170 | (-) 35948 | -0.009304 |
| 3 1 3 1 | 15 2 1 4 | 270 170 | (+) 36485 | -0.008435 |
| 3 1 3 1 | 15 2 1 4 | 270 170 | (-) 36485 | -0.011331 |
| 3 1 3 1 | 2 4 1 4 | 257 172 | (+) 33068 | 0.010814 |
| 3 1 3 1 | 2 4 1 4 | 257 172 | (-) 33068 | 0.011458 |
| 3 1 3 1 | 3 4 1 4 | 258 172 | (+) 33325 | -0.010183 |
| 3 1 3 1 | 3 4 1 4 | 258 172 | (-) 33325 | -0.013073 |
| 3 1 3 1 | 4 4 1 4 | 259 172 | (+) 33583 | 0.011683 |
| 3 1 3 1 | 4 4 1 4 | 259 172 | (-) 33583 | 0.012853 |
| 3 1 3 1 | 7 4 1 4 | 262 172 | (+) 34363 | -0.011571 |
| 3 1 3 1 | 7 4 1 4 | 262 172 | (-) 34363 | -0.014353 |
| 3 1 3 1 | 10 4 1 4 | 265 172 | (-) 35152 | 0.008085 |
| 3 1 3 1 | 2 7 1 4 | 257 175 | (-) 33071 | -0.008647 |
| 3 1 3 1 | 3 7 1 4 | 258 175 | (-) 33328 | 0.009799 |
| 3 1 3 1 | 4 7 1 4 | 259 175 | (-) 33586 | -0.007509 |
| 3 1 3 1 | 7 7 1 4 | 262 175 | (+) 34366 | 0.008065 |
| 3 1 3 1 | 7 7 1 4 | 262 175 | (-) 34366 | 0.010484 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9257
Printed all single excitations greater than 0.196897
Printed all double excitations greater than 0.007018
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= 0.352293
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.278351 7.574316
2 0.352308 9.586795
Converged root to diff. -0.000015 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -106.952961139716237
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5743 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6745 %
Double Excitation Contribution (+/-): 1.1481 % / 2.1774 %
||T1||/||T2|| : 5.3917
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | 0.763290 |
| 1 1 | 3 4 | 171 | | -0.496718 |
| 1 1 | 6 4 | 174 | | -0.215137 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 14 1 4 3 | 182 113 | (+) 16584 | 0.007906 |
| 1 1 1 1 | 1 7 4 3 | 169 119 | (-) 14315 | 0.007337 |
| 1 1 1 1 | 1 8 4 3 | 169 120 | (-) 14316 | 0.009349 |
| 1 1 1 1 | 1 13 4 3 | 169 125 | (-) 14321 | 0.007356 |
| 1 1 1 1 | 1 14 4 3 | 169 126 | (-) 14322 | 0.010830 |
| 1 1 1 1 | 1 24 4 3 | 169 136 | (-) 14332 | 0.009924 |
| 1 1 1 1 | 6 1 4 4 | 174 169 | (-) 15220 | -0.010473 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | -0.023977 |
| 1 1 1 1 | 8 1 4 4 | 176 169 | (-) 15569 | 0.007626 |
| 1 1 1 1 | 10 1 4 4 | 178 169 | (-) 15922 | -0.015600 |
| 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | -0.023716 |
| 1 1 1 1 | 16 1 4 4 | 184 169 | (-) 17005 | 0.019866 |
| 1 1 1 1 | 18 1 4 4 | 186 169 | (-) 17374 | -0.015307 |
| 1 1 1 1 | 22 1 4 4 | 190 169 | (-) 18124 | -0.013603 |
| 1 1 1 1 | 23 1 4 4 | 191 169 | (-) 18314 | 0.007728 |
| 1 1 1 1 | 25 1 4 4 | 193 169 | (-) 18697 | 0.007887 |
| 1 1 1 1 | 28 1 4 4 | 196 169 | (-) 19279 | 0.009004 |
| 1 1 1 1 | 30 1 4 4 | 198 169 | (-) 19672 | 0.008518 |
| 1 1 1 1 | 7 3 4 4 | 175 171 | (-) 15396 | 0.014835 |
| 1 1 1 1 | 10 3 4 4 | 178 171 | (-) 15924 | 0.009563 |
| 1 1 1 1 | 13 3 4 4 | 181 171 | (-) 16461 | 0.014970 |
| 1 1 1 1 | 16 3 4 4 | 184 171 | (-) 17007 | -0.012851 |
| 1 1 1 1 | 18 3 4 4 | 186 171 | (-) 17376 | 0.009254 |
| 1 1 1 1 | 22 3 4 4 | 190 171 | (-) 18126 | 0.009326 |
| 1 1 1 1 | 7 6 4 4 | 175 174 | (-) 15399 | 0.007321 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (+) 25369 | -0.014097 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | -0.015816 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | (+) 25594 | 0.023661 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | 0.026758 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | -0.024933 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | -0.027832 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | (+) 26047 | 0.026342 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | (-) 26047 | 0.029951 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | (+) 26734 | -0.025470 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | (-) 26734 | -0.029786 |
| 2 1 2 1 | 8 1 1 4 | 232 169 | (+) 26965 | 0.013455 |
| 2 1 2 1 | 8 1 1 4 | 232 169 | (-) 26965 | 0.015315 |
| 2 1 2 1 | 10 1 1 4 | 234 169 | (+) 27430 | 0.014526 |
| 2 1 2 1 | 10 1 1 4 | 234 169 | (-) 27430 | 0.017119 |
| 2 1 2 1 | 13 1 1 4 | 237 169 | (+) 28135 | 0.007893 |
| 2 1 2 1 | 13 1 1 4 | 237 169 | (-) 28135 | 0.009402 |
| 2 1 2 1 | 15 1 1 4 | 239 169 | (+) 28610 | 0.008724 |
| 2 1 2 1 | 15 1 1 4 | 239 169 | (-) 28610 | 0.011510 |
| 2 1 2 1 | 7 2 1 4 | 231 170 | (-) 26735 | -0.007300 |
| 2 1 2 1 | 1 3 1 4 | 225 171 | (+) 25371 | 0.008571 |
| 2 1 2 1 | 1 3 1 4 | 225 171 | (-) 25371 | 0.010060 |
| 2 1 2 1 | 2 3 1 4 | 226 171 | (+) 25596 | -0.014717 |
| 2 1 2 1 | 2 3 1 4 | 226 171 | (-) 25596 | -0.017338 |
| 2 1 2 1 | 3 3 1 4 | 227 171 | (+) 25822 | 0.015170 |
| 2 1 2 1 | 3 3 1 4 | 227 171 | (-) 25822 | 0.017345 |
| 2 1 2 1 | 4 3 1 4 | 228 171 | (+) 26049 | -0.017081 |
| 2 1 2 1 | 4 3 1 4 | 228 171 | (-) 26049 | -0.019896 |
| 2 1 2 1 | 7 3 1 4 | 231 171 | (+) 26736 | 0.015702 |
| 2 1 2 1 | 7 3 1 4 | 231 171 | (-) 26736 | 0.018718 |
| 2 1 2 1 | 8 3 1 4 | 232 171 | (+) 26967 | -0.009507 |
| 2 1 2 1 | 8 3 1 4 | 232 171 | (-) 26967 | -0.010797 |
| 2 1 2 1 | 10 3 1 4 | 234 171 | (+) 27432 | -0.009424 |
| 2 1 2 1 | 10 3 1 4 | 234 171 | (-) 27432 | -0.011175 |
| 2 1 2 1 | 15 3 1 4 | 239 171 | (-) 28612 | -0.007582 |
| 2 1 2 1 | 2 6 1 4 | 226 174 | (-) 25599 | -0.007473 |
| 2 1 2 1 | 4 6 1 4 | 228 174 | (+) 26052 | -0.007496 |
| 2 1 2 1 | 4 6 1 4 | 228 174 | (-) 26052 | -0.009137 |
| 2 1 2 1 | 7 6 1 4 | 231 174 | (-) 26739 | 0.007484 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (+) 32809 | -0.014097 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | -0.015816 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | (+) 33065 | 0.023661 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | 0.026758 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | -0.024933 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | -0.027832 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | (+) 33580 | 0.026342 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | (-) 33580 | 0.029951 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | (+) 34360 | -0.025470 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | (-) 34360 | -0.029786 |
| 3 1 3 1 | 8 1 1 4 | 263 169 | (+) 34622 | 0.013455 |
| 3 1 3 1 | 8 1 1 4 | 263 169 | (-) 34622 | 0.015315 |
| 3 1 3 1 | 10 1 1 4 | 265 169 | (+) 35149 | 0.014526 |
| 3 1 3 1 | 10 1 1 4 | 265 169 | (-) 35149 | 0.017119 |
| 3 1 3 1 | 13 1 1 4 | 268 169 | (+) 35947 | 0.007893 |
| 3 1 3 1 | 13 1 1 4 | 268 169 | (-) 35947 | 0.009402 |
| 3 1 3 1 | 15 1 1 4 | 270 169 | (+) 36484 | 0.008724 |
| 3 1 3 1 | 15 1 1 4 | 270 169 | (-) 36484 | 0.011510 |
| 3 1 3 1 | 7 2 1 4 | 262 170 | (-) 34361 | -0.007300 |
| 3 1 3 1 | 1 3 1 4 | 256 171 | (+) 32811 | 0.008571 |
| 3 1 3 1 | 1 3 1 4 | 256 171 | (-) 32811 | 0.010060 |
| 3 1 3 1 | 2 3 1 4 | 257 171 | (+) 33067 | -0.014717 |
| 3 1 3 1 | 2 3 1 4 | 257 171 | (-) 33067 | -0.017338 |
| 3 1 3 1 | 3 3 1 4 | 258 171 | (+) 33324 | 0.015170 |
| 3 1 3 1 | 3 3 1 4 | 258 171 | (-) 33324 | 0.017345 |
| 3 1 3 1 | 4 3 1 4 | 259 171 | (+) 33582 | -0.017081 |
| 3 1 3 1 | 4 3 1 4 | 259 171 | (-) 33582 | -0.019896 |
| 3 1 3 1 | 7 3 1 4 | 262 171 | (+) 34362 | 0.015702 |
| 3 1 3 1 | 7 3 1 4 | 262 171 | (-) 34362 | 0.018718 |
| 3 1 3 1 | 8 3 1 4 | 263 171 | (+) 34624 | -0.009507 |
| 3 1 3 1 | 8 3 1 4 | 263 171 | (-) 34624 | -0.010797 |
| 3 1 3 1 | 10 3 1 4 | 265 171 | (+) 35151 | -0.009424 |
| 3 1 3 1 | 10 3 1 4 | 265 171 | (-) 35151 | -0.011175 |
| 3 1 3 1 | 15 3 1 4 | 270 171 | (-) 36486 | -0.007582 |
| 3 1 3 1 | 2 6 1 4 | 257 174 | (-) 33070 | -0.007473 |
| 3 1 3 1 | 4 6 1 4 | 259 174 | (+) 33585 | -0.007496 |
| 3 1 3 1 | 4 6 1 4 | 259 174 | (-) 33585 | -0.009137 |
| 3 1 3 1 | 7 6 1 4 | 262 174 | (-) 34365 | 0.007484 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9494
Printed all single excitations greater than 0.196646
Printed all double excitations greater than 0.007294
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5868 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7627 %
Double Excitation Contribution (+/-): 0.9536 % / 1.2837 %
||T1||/||T2|| : 6.6103
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 | 225 | | 0.497392 |
| 2 2 | 2 1 | 226 | | -0.386620 |
| 3 3 | 1 1 | 256 | | 0.497392 |
| 3 3 | 2 1 | 257 | | -0.386620 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 14 1 3 | 225 126 | (-) 25326 | 0.006347 |
| 2 1 2 1 | 1 2 1 4 | 225 170 | (+) 25370 | -0.006408 |
| 2 1 2 1 | 2 2 1 4 | 226 170 | (+) 25595 | 0.006789 |
| 2 1 2 1 | 1 7 1 4 | 225 175 | (+) 25375 | -0.012941 |
| 2 1 2 1 | 1 7 1 4 | 225 175 | (-) 25375 | 0.012286 |
| 2 1 2 1 | 2 7 1 4 | 226 175 | (+) 25600 | 0.009657 |
| 2 1 2 1 | 2 7 1 4 | 226 175 | (-) 25600 | -0.007448 |
| 2 1 2 1 | 1 10 1 4 | 225 178 | (+) 25378 | -0.007813 |
| 2 1 2 1 | 1 10 1 4 | 225 178 | (-) 25378 | 0.008228 |
| 2 1 2 1 | 1 13 1 4 | 225 181 | (+) 25381 | -0.010587 |
| 2 1 2 1 | 1 13 1 4 | 225 181 | (-) 25381 | 0.011548 |
| 2 1 2 1 | 2 13 1 4 | 226 181 | (+) 25606 | 0.007742 |
| 2 1 2 1 | 2 13 1 4 | 226 181 | (-) 25606 | -0.008089 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | 0.008651 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | -0.009544 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | -0.006562 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | 0.007106 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | -0.007203 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | 0.008192 |
| 3 1 3 1 | 1 14 1 3 | 256 126 | (-) 32766 | 0.006347 |
| 3 1 3 1 | 1 2 1 4 | 256 170 | (+) 32810 | -0.006408 |
| 3 1 3 1 | 2 2 1 4 | 257 170 | (+) 33066 | 0.006789 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | (+) 32815 | -0.012941 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | (-) 32815 | 0.012286 |
| 3 1 3 1 | 2 7 1 4 | 257 175 | (+) 33071 | 0.009657 |
| 3 1 3 1 | 2 7 1 4 | 257 175 | (-) 33071 | -0.007448 |
| 3 1 3 1 | 1 10 1 4 | 256 178 | (+) 32818 | -0.007813 |
| 3 1 3 1 | 1 10 1 4 | 256 178 | (-) 32818 | 0.008228 |
| 3 1 3 1 | 1 13 1 4 | 256 181 | (+) 32821 | -0.010587 |
| 3 1 3 1 | 1 13 1 4 | 256 181 | (-) 32821 | 0.011548 |
| 3 1 3 1 | 2 13 1 4 | 257 181 | (+) 33077 | 0.007742 |
| 3 1 3 1 | 2 13 1 4 | 257 181 | (-) 33077 | -0.008089 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | 0.008651 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | -0.009544 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | -0.006562 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | 0.007106 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | -0.007203 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | 0.008192 |
| 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | 0.009559 |
| 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | -0.015808 |
| 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | 0.016689 |
| 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | -0.020645 |
| 2 2 2 2 | 8 1 1 1 | 232 225 | (-) 27021 | 0.009697 |
| 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | 0.007217 |
| 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | 0.012866 |
| 2 2 2 2 | 13 1 1 1 | 237 225 | (-) 28191 | 0.007163 |
| 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | 0.007553 |
| 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | 0.008490 |
| 2 2 2 2 | 4 2 1 1 | 228 226 | (-) 26104 | -0.010118 |
| 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | 0.014541 |
| 2 2 2 2 | 8 2 1 1 | 232 226 | (-) 27022 | -0.007480 |
| 2 2 2 2 | 10 2 1 1 | 234 226 | (-) 27487 | -0.009706 |
| 3 2 3 2 | 1 1 1 1 | 256 225 | (+) 32865 | -0.017128 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | (+) 33121 | 0.020308 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | (-) 33121 | 0.008538 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | -0.017896 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | -0.013974 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | 0.017436 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | 0.014365 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | -0.016308 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | -0.017282 |
| 3 2 3 2 | 8 1 1 1 | 263 225 | (+) 34678 | 0.007531 |
| 3 2 3 2 | 8 1 1 1 | 263 225 | (-) 34678 | 0.007814 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | (+) 35205 | 0.008775 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | (-) 35205 | 0.010141 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | (+) 32866 | 0.020308 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | (-) 32866 | -0.008538 |
| 3 2 3 2 | 2 2 1 1 | 257 226 | (+) 33122 | -0.021147 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | 0.014908 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | 0.007418 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | (+) 33637 | -0.016003 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | (-) 33637 | -0.008686 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | 0.012118 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | 0.011985 |
| 3 2 3 2 | 8 2 1 1 | 263 226 | (+) 34679 | -0.007046 |
| 3 2 3 2 | 8 2 1 1 | 263 226 | (-) 34679 | -0.006131 |
| 3 2 3 2 | 10 2 1 1 | 265 226 | (+) 35206 | -0.006776 |
| 3 2 3 2 | 10 2 1 1 | 265 226 | (-) 35206 | -0.007602 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | -0.017896 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | 0.013974 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | 0.014908 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | -0.007418 |
| 3 2 3 2 | 3 3 1 1 | 258 227 | (+) 33380 | -0.009691 |
| 3 2 3 2 | 4 3 1 1 | 259 227 | (+) 33638 | 0.007927 |
| 3 2 3 2 | 7 3 1 1 | 262 227 | (+) 34418 | -0.006219 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | 0.017436 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | -0.014365 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | (+) 33124 | -0.016003 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | (-) 33124 | 0.008686 |
| 3 2 3 2 | 3 4 1 1 | 258 228 | (+) 33381 | 0.007927 |
| 3 2 3 2 | 4 4 1 1 | 259 228 | (+) 33639 | -0.010045 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | -0.016308 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | 0.017282 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | 0.012118 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | -0.011985 |
| 3 2 3 2 | 3 7 1 1 | 258 231 | (+) 33384 | -0.006219 |
| 3 2 3 2 | 1 8 1 1 | 256 232 | (+) 32872 | 0.007531 |
| 3 2 3 2 | 1 8 1 1 | 256 232 | (-) 32872 | -0.007814 |
| 3 2 3 2 | 2 8 1 1 | 257 232 | (+) 33128 | -0.007046 |
| 3 2 3 2 | 2 8 1 1 | 257 232 | (-) 33128 | 0.006131 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | (+) 32874 | 0.008775 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | (-) 32874 | -0.010141 |
| 3 2 3 2 | 2 10 1 1 | 257 234 | (+) 33130 | -0.006776 |
| 3 2 3 2 | 2 10 1 1 | 257 234 | (-) 33130 | 0.007602 |
| 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | 0.009559 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | -0.015808 |
| 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | 0.016689 |
| 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | -0.020645 |
| 3 3 3 3 | 8 1 1 1 | 263 256 | (-) 34709 | 0.009697 |
| 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | 0.007217 |
| 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | 0.012866 |
| 3 3 3 3 | 13 1 1 1 | 268 256 | (-) 36034 | 0.007163 |
| 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | 0.007553 |
| 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | 0.008490 |
| 3 3 3 3 | 4 2 1 1 | 259 257 | (-) 33668 | -0.010118 |
| 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | 0.014541 |
| 3 3 3 3 | 8 2 1 1 | 263 257 | (-) 34710 | -0.007480 |
| 3 3 3 3 | 10 2 1 1 | 265 257 | (-) 35237 | -0.009706 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8993
Printed all single excitations greater than 0.197750
Printed all double excitations greater than 0.005983
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.278351
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.278450 7.577020
Converged root to diff. -0.000099 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -107.026819008880253
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5770 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7751 %
Double Excitation Contribution (+/-): 1.1055 % / 2.1194 %
||T1||/||T2|| : 5.4780
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | 0.763537 |
| 1 1 | 3 4 | 171 | | -0.496901 |
| 1 1 | 6 4 | 174 | | -0.215184 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 14 1 4 3 | 182 113 | (+) 16584 | 0.007874 |
| 1 1 1 1 | 1 7 4 3 | 169 119 | (-) 14315 | 0.007278 |
| 1 1 1 1 | 1 8 4 3 | 169 120 | (-) 14316 | 0.009288 |
| 1 1 1 1 | 1 13 4 3 | 169 125 | (-) 14321 | 0.007327 |
| 1 1 1 1 | 1 14 4 3 | 169 126 | (-) 14322 | 0.010794 |
| 1 1 1 1 | 1 24 4 3 | 169 136 | (-) 14332 | 0.009931 |
| 1 1 1 1 | 6 1 4 4 | 174 169 | (-) 15220 | -0.010232 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | -0.023458 |
| 1 1 1 1 | 8 1 4 4 | 176 169 | (-) 15569 | 0.007491 |
| 1 1 1 1 | 10 1 4 4 | 178 169 | (-) 15922 | -0.015373 |
| 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | -0.023438 |
| 1 1 1 1 | 16 1 4 4 | 184 169 | (-) 17005 | 0.019729 |
| 1 1 1 1 | 18 1 4 4 | 186 169 | (-) 17374 | -0.015235 |
| 1 1 1 1 | 22 1 4 4 | 190 169 | (-) 18124 | -0.013554 |
| 1 1 1 1 | 23 1 4 4 | 191 169 | (-) 18314 | 0.007704 |
| 1 1 1 1 | 25 1 4 4 | 193 169 | (-) 18697 | 0.007872 |
| 1 1 1 1 | 28 1 4 4 | 196 169 | (-) 19279 | 0.009020 |
| 1 1 1 1 | 30 1 4 4 | 198 169 | (-) 19672 | 0.008547 |
| 1 1 1 1 | 7 3 4 4 | 175 171 | (-) 15396 | 0.014528 |
| 1 1 1 1 | 10 3 4 4 | 178 171 | (-) 15924 | 0.009433 |
| 1 1 1 1 | 13 3 4 4 | 181 171 | (-) 16461 | 0.014805 |
| 1 1 1 1 | 16 3 4 4 | 184 171 | (-) 17007 | -0.012769 |
| 1 1 1 1 | 18 3 4 4 | 186 171 | (-) 17376 | 0.009215 |
| 1 1 1 1 | 22 3 4 4 | 190 171 | (-) 18126 | 0.009294 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (+) 25369 | -0.013588 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | -0.015329 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | (+) 25594 | 0.022917 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | 0.026044 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | -0.024272 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | -0.027192 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | (+) 26047 | 0.025730 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | (-) 26047 | 0.029361 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | (+) 26734 | -0.025101 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | (-) 26734 | -0.029420 |
| 2 1 2 1 | 8 1 1 4 | 232 169 | (+) 26965 | 0.013260 |
| 2 1 2 1 | 8 1 1 4 | 232 169 | (-) 26965 | 0.015128 |
| 2 1 2 1 | 10 1 1 4 | 234 169 | (+) 27430 | 0.014439 |
| 2 1 2 1 | 10 1 1 4 | 234 169 | (-) 27430 | 0.017036 |
| 2 1 2 1 | 13 1 1 4 | 237 169 | (+) 28135 | 0.007871 |
| 2 1 2 1 | 13 1 1 4 | 237 169 | (-) 28135 | 0.009383 |
| 2 1 2 1 | 15 1 1 4 | 239 169 | (+) 28610 | 0.008719 |
| 2 1 2 1 | 15 1 1 4 | 239 169 | (-) 28610 | 0.011502 |
| 2 1 2 1 | 7 2 1 4 | 231 170 | (-) 26735 | -0.007237 |
| 2 1 2 1 | 1 3 1 4 | 225 171 | (+) 25371 | 0.008269 |
| 2 1 2 1 | 1 3 1 4 | 225 171 | (-) 25371 | 0.009768 |
| 2 1 2 1 | 2 3 1 4 | 226 171 | (+) 25596 | -0.014274 |
| 2 1 2 1 | 2 3 1 4 | 226 171 | (-) 25596 | -0.016911 |
| 2 1 2 1 | 3 3 1 4 | 227 171 | (+) 25822 | 0.014781 |
| 2 1 2 1 | 3 3 1 4 | 227 171 | (-) 25822 | 0.016968 |
| 2 1 2 1 | 4 3 1 4 | 228 171 | (+) 26049 | -0.016710 |
| 2 1 2 1 | 4 3 1 4 | 228 171 | (-) 26049 | -0.019541 |
| 2 1 2 1 | 7 3 1 4 | 231 171 | (+) 26736 | 0.015485 |
| 2 1 2 1 | 7 3 1 4 | 231 171 | (-) 26736 | 0.018505 |
| 2 1 2 1 | 8 3 1 4 | 232 171 | (+) 26967 | -0.009382 |
| 2 1 2 1 | 8 3 1 4 | 232 171 | (-) 26967 | -0.010679 |
| 2 1 2 1 | 10 3 1 4 | 234 171 | (+) 27432 | -0.009370 |
| 2 1 2 1 | 10 3 1 4 | 234 171 | (-) 27432 | -0.011125 |
| 2 1 2 1 | 15 3 1 4 | 239 171 | (-) 28612 | -0.007577 |
| 2 1 2 1 | 2 6 1 4 | 226 174 | (-) 25599 | -0.007307 |
| 2 1 2 1 | 4 6 1 4 | 228 174 | (+) 26052 | -0.007346 |
| 2 1 2 1 | 4 6 1 4 | 228 174 | (-) 26052 | -0.009000 |
| 2 1 2 1 | 7 6 1 4 | 231 174 | (-) 26739 | 0.007406 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (+) 32809 | -0.013588 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | -0.015329 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | (+) 33065 | 0.022917 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | 0.026044 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | -0.024272 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | -0.027192 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | (+) 33580 | 0.025730 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | (-) 33580 | 0.029361 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | (+) 34360 | -0.025101 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | (-) 34360 | -0.029420 |
| 3 1 3 1 | 8 1 1 4 | 263 169 | (+) 34622 | 0.013260 |
| 3 1 3 1 | 8 1 1 4 | 263 169 | (-) 34622 | 0.015128 |
| 3 1 3 1 | 10 1 1 4 | 265 169 | (+) 35149 | 0.014439 |
| 3 1 3 1 | 10 1 1 4 | 265 169 | (-) 35149 | 0.017036 |
| 3 1 3 1 | 13 1 1 4 | 268 169 | (+) 35947 | 0.007871 |
| 3 1 3 1 | 13 1 1 4 | 268 169 | (-) 35947 | 0.009383 |
| 3 1 3 1 | 15 1 1 4 | 270 169 | (+) 36484 | 0.008719 |
| 3 1 3 1 | 15 1 1 4 | 270 169 | (-) 36484 | 0.011502 |
| 3 1 3 1 | 7 2 1 4 | 262 170 | (-) 34361 | -0.007237 |
| 3 1 3 1 | 1 3 1 4 | 256 171 | (+) 32811 | 0.008269 |
| 3 1 3 1 | 1 3 1 4 | 256 171 | (-) 32811 | 0.009768 |
| 3 1 3 1 | 2 3 1 4 | 257 171 | (+) 33067 | -0.014274 |
| 3 1 3 1 | 2 3 1 4 | 257 171 | (-) 33067 | -0.016911 |
| 3 1 3 1 | 3 3 1 4 | 258 171 | (+) 33324 | 0.014781 |
| 3 1 3 1 | 3 3 1 4 | 258 171 | (-) 33324 | 0.016968 |
| 3 1 3 1 | 4 3 1 4 | 259 171 | (+) 33582 | -0.016710 |
| 3 1 3 1 | 4 3 1 4 | 259 171 | (-) 33582 | -0.019541 |
| 3 1 3 1 | 7 3 1 4 | 262 171 | (+) 34362 | 0.015485 |
| 3 1 3 1 | 7 3 1 4 | 262 171 | (-) 34362 | 0.018505 |
| 3 1 3 1 | 8 3 1 4 | 263 171 | (+) 34624 | -0.009382 |
| 3 1 3 1 | 8 3 1 4 | 263 171 | (-) 34624 | -0.010679 |
| 3 1 3 1 | 10 3 1 4 | 265 171 | (+) 35151 | -0.009370 |
| 3 1 3 1 | 10 3 1 4 | 265 171 | (-) 35151 | -0.011125 |
| 3 1 3 1 | 15 3 1 4 | 270 171 | (-) 36486 | -0.007577 |
| 3 1 3 1 | 2 6 1 4 | 257 174 | (-) 33070 | -0.007307 |
| 3 1 3 1 | 4 6 1 4 | 259 174 | (+) 33585 | -0.007346 |
| 3 1 3 1 | 4 6 1 4 | 259 174 | (-) 33585 | -0.009000 |
| 3 1 3 1 | 7 6 1 4 | 262 174 | (-) 34365 | 0.007406 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9492
Printed all single excitations greater than 0.196749
Printed all double excitations greater than 0.007183
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 80948
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= 0.376405
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2934135841 7.9841897684
2 0.3501183412 9.5272047010
3 0.3756701970 10.2225060681
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.011855812313144
@@ 2 2 -106.955151055192303
@@ 2 3 -106.929599199330653
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9842 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0348 %
Double Excitation Contribution : 7.9652 %
||T1||/||T2|| : 3.3992
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 | 125 | | 0.755396 |
| 1 2 | 3 1 | 127 | | -0.478769 |
| 1 2 | 6 1 | 130 | | -0.202776 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 15 1 4 | 19 183 | 35691 | -0.059322 |
| 2 1 1 1 | 20 15 1 4 | 20 183 | 35692 | 0.064458 |
| 2 1 1 1 | 23 15 1 4 | 23 183 | 35695 | -0.065684 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9236
Printed all single excitations greater than 0.191870
Printed all double excitations greater than 0.056445
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5272 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0418 %
Double Excitation Contribution : 7.9582 %
||T1||/||T2|| : 3.4008
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.745762 |
| 2 1 | 2 4 | 95 | | -0.518892 |
| 2 1 | 3 4 | 96 | | 0.211827 |
| 2 1 | 4 4 | 97 | | -0.203395 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 26 1 3 | 8 138 | 26860 | -0.058440 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | 26829 | -0.059239 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9584
Printed all single excitations greater than 0.191877
Printed all double excitations greater than 0.056421
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.2225 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4934 %
Double Excitation Contribution : 7.5066 %
||T1||/||T2|| : 3.5102
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 | 126 | | 0.798580 |
| 1 2 | 4 1 | 128 | | -0.369446 |
| 1 2 | 7 1 | 131 | | 0.246453 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 16 4 4 | 109 184 | 35977 | -0.063802 |
| 2 1 1 1 | 17 16 4 4 | 110 184 | 35978 | 0.060423 |
| 2 1 1 1 | 20 16 4 4 | 113 184 | 35981 | -0.070528 |
| 1 1 2 1 | 16 16 1 4 | 140 184 | 36008 | -0.055424 |
| 1 1 2 1 | 20 16 1 4 | 144 184 | 36012 | -0.059100 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9242
Printed all single excitations greater than 0.192347
Printed all double excitations greater than 0.054797
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= 0.375670
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.293412 7.984154
2 0.350117 9.527160
3 0.375669 10.222461
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -106.929600862587776
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9842 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0348 %
Double Excitation Contribution : 7.9652 %
||T1||/||T2|| : 3.3992
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 | 125 | | 0.755396 |
| 1 2 | 3 1 | 127 | | -0.478769 |
| 1 2 | 6 1 | 130 | | -0.202776 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 15 1 4 | 19 183 | 35691 | -0.059322 |
| 2 1 1 1 | 20 15 1 4 | 20 183 | 35692 | 0.064458 |
| 2 1 1 1 | 23 15 1 4 | 23 183 | 35695 | -0.065684 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9236
Printed all single excitations greater than 0.191870
Printed all double excitations greater than 0.056445
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5272 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0418 %
Double Excitation Contribution : 7.9582 %
||T1||/||T2|| : 3.4008
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.745762 |
| 2 1 | 2 4 | 95 | | -0.518892 |
| 2 1 | 3 4 | 96 | | 0.211827 |
| 2 1 | 4 4 | 97 | | -0.203395 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 26 1 3 | 8 138 | 26860 | -0.058440 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | 26829 | -0.059239 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9584
Printed all single excitations greater than 0.191877
Printed all double excitations greater than 0.056421
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.2225 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4934 %
Double Excitation Contribution : 7.5066 %
||T1||/||T2|| : 3.5102
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 | 126 | | 0.798580 |
| 1 2 | 4 1 | 128 | | -0.369446 |
| 1 2 | 7 1 | 131 | | 0.246453 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 16 4 4 | 109 184 | 35977 | -0.063802 |
| 2 1 1 1 | 17 16 4 4 | 110 184 | 35978 | 0.060423 |
| 2 1 1 1 | 20 16 4 4 | 113 184 | 35981 | -0.070528 |
| 1 1 2 1 | 16 16 1 4 | 140 184 | 36008 | -0.055424 |
| 1 1 2 1 | 20 16 1 4 | 144 184 | 36012 | -0.059100 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9242
Printed all single excitations greater than 0.192347
Printed all double excitations greater than 0.054797
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= 0.350117
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.293420 7.984360
2 0.350144 9.527893
Converged root to diff. -0.000027 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -106.955125765638783
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9844 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0973 %
Double Excitation Contribution : 7.9027 %
||T1||/||T2|| : 3.4138
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 | 125 | | 0.755672 |
| 1 2 | 3 1 | 127 | | -0.478924 |
| 1 2 | 6 1 | 130 | | -0.202821 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 15 1 4 | 19 183 | 35691 | -0.058982 |
| 2 1 1 1 | 20 15 1 4 | 20 183 | 35692 | 0.064156 |
| 2 1 1 1 | 23 15 1 4 | 23 183 | 35695 | -0.065496 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9238
Printed all single excitations greater than 0.191935
Printed all double excitations greater than 0.056223
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 : 92.1093 %
Double Excitation Contribution : 7.8907 %
||T1||/||T2|| : 3.4166
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.746113 |
| 2 1 | 2 4 | 95 | | -0.519014 |
| 2 1 | 3 4 | 96 | | 0.211912 |
| 2 1 | 4 4 | 97 | | -0.203371 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 26 1 3 | 8 138 | 26860 | -0.058207 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | 26829 | -0.059009 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9587
Printed all single excitations greater than 0.191947
Printed all double excitations greater than 0.056181
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.293420
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.293432 7.984698
Converged root to diff. -0.000012 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -107.011837142617608
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9847 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2239 %
Double Excitation Contribution : 7.7761 %
||T1||/||T2|| : 3.4438
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 | 125 | | 0.756237 |
| 1 2 | 3 1 | 127 | | -0.479216 |
| 1 2 | 6 1 | 130 | | -0.202906 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 15 1 4 | 19 183 | 35691 | -0.058290 |
| 2 1 1 1 | 20 15 1 4 | 20 183 | 35692 | 0.063539 |
| 2 1 1 1 | 23 15 1 4 | 23 183 | 35695 | -0.065109 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9243
Printed all single excitations greater than 0.192067
Printed all double excitations greater than 0.055771
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 161700
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= 0.373474
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2911882741 7.9236360040
2 0.3483461625 9.4789812658
3 0.3731542667 10.1540441217
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.014081122277602
@@ 2 2 -106.956923233880730
@@ 2 3 -106.932115129643350
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9236 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2485 %
Double Excitation Contribution (+/-): 0.7730 % / 1.9786 %
||T1||/||T2|| : 5.9450
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 | 125 | | 0.764237 |
| 1 2 | 2 1 | 126 | | 0.199747 |
| 1 2 | 3 1 | 127 | | -0.490298 |
| 1 2 | 6 1 | 130 | | -0.209035 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 14 4 4 | 107 182 | (-) 35583 | 0.006861 |
| 2 1 1 1 | 15 14 4 4 | 108 182 | (-) 35584 | 0.008679 |
| 2 1 1 1 | 21 14 4 4 | 114 182 | (-) 35590 | 0.010236 |
| 2 1 1 1 | 31 14 4 4 | 124 182 | (-) 35600 | 0.007778 |
| 2 1 1 1 | 17 15 1 4 | 17 183 | (-) 35689 | 0.015420 |
| 2 1 1 1 | 18 15 1 4 | 18 183 | (-) 35690 | -0.026477 |
| 2 1 1 1 | 19 15 1 4 | 19 183 | (-) 35691 | 0.029145 |
| 2 1 1 1 | 20 15 1 4 | 20 183 | (-) 35692 | -0.031099 |
| 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | 0.032630 |
| 2 1 1 1 | 24 15 1 4 | 24 183 | (-) 35696 | -0.017184 |
| 2 1 1 1 | 25 15 1 4 | 25 183 | (-) 35697 | -0.010248 |
| 2 1 1 1 | 26 15 1 4 | 26 183 | (-) 35698 | -0.020348 |
| 2 1 1 1 | 29 15 1 4 | 29 183 | (-) 35701 | -0.011295 |
| 2 1 1 1 | 31 15 1 4 | 31 183 | (-) 35703 | -0.011838 |
| 2 1 1 1 | 2 15 2 4 | 33 183 | (-) 35705 | 0.008633 |
| 2 1 1 1 | 17 15 2 4 | 48 183 | (+) 35720 | -0.013186 |
| 2 1 1 1 | 17 15 2 4 | 48 183 | (-) 35720 | 0.014821 |
| 2 1 1 1 | 18 15 2 4 | 49 183 | (+) 35721 | 0.022188 |
| 2 1 1 1 | 18 15 2 4 | 49 183 | (-) 35721 | -0.025103 |
| 2 1 1 1 | 19 15 2 4 | 50 183 | (+) 35722 | -0.023466 |
| 2 1 1 1 | 19 15 2 4 | 50 183 | (-) 35722 | 0.026234 |
| 2 1 1 1 | 20 15 2 4 | 51 183 | (+) 35723 | 0.024825 |
| 2 1 1 1 | 20 15 2 4 | 51 183 | (-) 35723 | -0.028250 |
| 2 1 1 1 | 23 15 2 4 | 54 183 | (+) 35726 | -0.024038 |
| 2 1 1 1 | 23 15 2 4 | 54 183 | (-) 35726 | 0.027719 |
| 2 1 1 1 | 24 15 2 4 | 55 183 | (+) 35727 | 0.012693 |
| 2 1 1 1 | 24 15 2 4 | 55 183 | (-) 35727 | -0.014665 |
| 2 1 1 1 | 25 15 2 4 | 56 183 | (-) 35728 | -0.007856 |
| 2 1 1 1 | 26 15 2 4 | 57 183 | (+) 35729 | 0.013692 |
| 2 1 1 1 | 26 15 2 4 | 57 183 | (-) 35729 | -0.016359 |
| 2 1 1 1 | 29 15 2 4 | 60 183 | (+) 35732 | 0.007370 |
| 2 1 1 1 | 29 15 2 4 | 60 183 | (-) 35732 | -0.008914 |
| 2 1 1 1 | 31 15 2 4 | 62 183 | (+) 35734 | 0.008047 |
| 2 1 1 1 | 31 15 2 4 | 62 183 | (-) 35734 | -0.009571 |
| 2 1 1 1 | 16 16 4 4 | 109 184 | (-) 35977 | 0.007198 |
| 2 1 1 1 | 17 16 4 4 | 110 184 | (-) 35978 | -0.007108 |
| 2 1 1 1 | 20 16 4 4 | 113 184 | (-) 35981 | 0.008326 |
| 2 1 1 1 | 1 18 1 4 | 1 186 | (-) 36261 | -0.009453 |
| 2 1 1 1 | 2 18 1 4 | 2 186 | (-) 36262 | 0.016491 |
| 2 1 1 1 | 3 18 1 4 | 3 186 | (-) 36263 | -0.017894 |
| 2 1 1 1 | 4 18 1 4 | 4 186 | (-) 36264 | 0.019924 |
| 2 1 1 1 | 7 18 1 4 | 7 186 | (-) 36267 | -0.020221 |
| 2 1 1 1 | 8 18 1 4 | 8 186 | (-) 36268 | 0.011659 |
| 2 1 1 1 | 10 18 1 4 | 10 186 | (-) 36270 | 0.013031 |
| 2 1 1 1 | 13 18 1 4 | 13 186 | (-) 36273 | 0.007292 |
| 2 1 1 1 | 15 18 1 4 | 15 186 | (-) 36275 | 0.007678 |
| 2 1 1 1 | 1 18 2 4 | 32 186 | (+) 36292 | 0.007871 |
| 2 1 1 1 | 1 18 2 4 | 32 186 | (-) 36292 | -0.009307 |
| 2 1 1 1 | 2 18 2 4 | 33 186 | (+) 36293 | -0.013593 |
| 2 1 1 1 | 2 18 2 4 | 33 186 | (-) 36293 | 0.016090 |
| 2 1 1 1 | 3 18 2 4 | 34 186 | (+) 36294 | 0.014011 |
| 2 1 1 1 | 3 18 2 4 | 34 186 | (-) 36294 | -0.016099 |
| 2 1 1 1 | 4 18 2 4 | 35 186 | (+) 36295 | -0.015920 |
| 2 1 1 1 | 4 18 2 4 | 35 186 | (-) 36295 | 0.018599 |
| 2 1 1 1 | 7 18 2 4 | 38 186 | (+) 36298 | 0.014559 |
| 2 1 1 1 | 7 18 2 4 | 38 186 | (-) 36298 | -0.017145 |
| 2 1 1 1 | 8 18 2 4 | 39 186 | (+) 36299 | -0.008932 |
| 2 1 1 1 | 8 18 2 4 | 39 186 | (-) 36299 | 0.010285 |
| 2 1 1 1 | 10 18 2 4 | 41 186 | (+) 36301 | -0.008769 |
| 2 1 1 1 | 10 18 2 4 | 41 186 | (-) 36301 | 0.010553 |
| 2 1 1 1 | 19 22 1 4 | 19 190 | (+) 37063 | 0.007653 |
| 2 1 1 1 | 15 22 3 4 | 77 190 | (-) 37121 | -0.006940 |
| 2 1 1 1 | 16 22 3 4 | 78 190 | (-) 37122 | 0.008541 |
| 2 1 1 1 | 19 22 3 4 | 81 190 | (-) 37125 | -0.007959 |
| 2 1 1 1 | 14 22 4 4 | 107 190 | (-) 37151 | 0.007015 |
| 2 1 1 1 | 16 22 4 4 | 109 190 | (+) 37153 | -0.006852 |
| 2 1 1 1 | 16 22 4 4 | 109 190 | (-) 37153 | 0.008619 |
| 2 1 1 1 | 19 22 4 4 | 112 190 | (-) 37156 | -0.006707 |
| 2 1 1 1 | 16 23 4 4 | 109 191 | (+) 37349 | 0.018028 |
| 2 1 1 1 | 18 23 4 4 | 111 191 | (+) 37351 | -0.010603 |
| 2 1 1 1 | 3 25 1 4 | 3 193 | (+) 37635 | -0.006777 |
| 2 1 1 1 | 30 32 2 4 | 61 200 | (+) 39065 | 0.016112 |
| 2 1 1 1 | 1 32 3 4 | 63 200 | (+) 39067 | -0.009855 |
| 2 1 1 1 | 2 33 4 4 | 95 201 | (+) 39295 | 0.007664 |
| 2 1 1 1 | 26 39 4 4 | 119 207 | (+) 40495 | 0.009857 |
| 2 1 1 1 | 25 45 3 4 | 87 213 | (+) 41639 | 0.009011 |
| 2 1 1 1 | 11 55 3 4 | 73 223 | (-) 43585 | 0.007752 |
| 1 1 2 1 | 38 14 1 4 | 162 182 | (-) 35638 | 0.007449 |
| 1 1 2 1 | 39 14 1 4 | 163 182 | (-) 35639 | 0.020317 |
| 1 1 2 1 | 40 14 1 4 | 164 182 | (-) 35640 | -0.007320 |
| 1 1 2 1 | 42 14 1 4 | 166 182 | (-) 35642 | 0.012399 |
| 1 1 2 1 | 45 14 1 4 | 169 182 | (-) 35645 | 0.018170 |
| 1 1 2 1 | 48 14 1 4 | 172 182 | (-) 35648 | -0.015318 |
| 1 1 2 1 | 50 14 1 4 | 174 182 | (-) 35650 | 0.011767 |
| 1 1 2 1 | 54 14 1 4 | 178 182 | (-) 35654 | 0.010098 |
| 1 1 2 1 | 16 16 1 4 | 140 184 | (-) 36008 | 0.006718 |
| 1 1 2 1 | 20 16 1 4 | 144 184 | (-) 36012 | 0.007277 |
| 1 1 2 1 | 23 17 1 4 | 147 185 | (-) 36211 | -0.012109 |
| 1 1 2 1 | 26 17 1 4 | 150 185 | (-) 36214 | -0.007283 |
| 1 1 2 1 | 29 17 1 4 | 153 185 | (-) 36217 | -0.011203 |
| 1 1 2 1 | 32 17 1 4 | 156 185 | (-) 36220 | 0.009821 |
| 1 1 2 1 | 34 17 1 4 | 158 185 | (-) 36222 | -0.006741 |
| 1 1 2 1 | 38 17 1 4 | 162 185 | (-) 36226 | -0.007033 |
| 1 1 2 1 | 19 24 1 4 | 143 192 | (+) 37579 | 0.006876 |
| 1 1 2 1 | 11 36 1 4 | 135 204 | (+) 39923 | -0.013497 |
| 1 1 2 1 | 13 36 1 4 | 137 204 | (+) 39925 | 0.008603 |
| 4 1 3 1 | 6 14 1 4 | 186 182 | (-) 35662 | -0.006965 |
| 4 1 3 1 | 3 27 1 4 | 183 195 | (+) 38207 | 0.011146 |
| 1 3 2 3 | 53 20 1 1 | 177 275 | (-) 53881 | -0.007752 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.197229
Printed all double excitations greater than 0.006635
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4790 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0421 %
Double Excitation Contribution (+/-): 0.9501 % / 2.0078 %
||T1||/||T2|| : 5.7278
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.752257 |
| 2 1 | 2 4 | 95 | | -0.539544 |
| 2 1 | 3 4 | 96 | | 0.226508 |
| 2 1 | 4 4 | 97 | | -0.221475 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 30 25 2 3 | 61 137 | (-) 26717 | 0.007436 |
| 2 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | 0.009063 |
| 2 1 1 1 | 5 25 3 3 | 67 137 | (-) 26723 | 0.007529 |
| 2 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | -0.007673 |
| 2 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | 0.010399 |
| 2 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | 0.009828 |
| 2 1 1 1 | 19 25 4 3 | 112 137 | (-) 26768 | 0.007635 |
| 2 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | 0.009902 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.024431 |
| 2 1 1 1 | 27 25 4 3 | 120 137 | (-) 26776 | 0.015705 |
| 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.023575 |
| 2 1 1 1 | 2 26 1 3 | 2 138 | (+) 26854 | -0.014105 |
| 2 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.015030 |
| 2 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | 0.023179 |
| 2 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.024997 |
| 2 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | -0.025071 |
| 2 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | 0.027356 |
| 2 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | 0.024820 |
| 2 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | -0.027459 |
| 2 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.025612 |
| 2 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.029436 |
| 2 1 1 1 | 9 26 1 3 | 9 138 | (+) 26861 | 0.011606 |
| 2 1 1 1 | 9 26 1 3 | 9 138 | (-) 26861 | -0.013273 |
| 2 1 1 1 | 10 26 1 3 | 10 138 | (+) 26862 | 0.007293 |
| 2 1 1 1 | 10 26 1 3 | 10 138 | (-) 26862 | -0.007762 |
| 2 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | 0.014032 |
| 2 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | -0.016430 |
| 2 1 1 1 | 14 26 1 3 | 14 138 | (+) 26866 | 0.007568 |
| 2 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | -0.008989 |
| 2 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | 0.008351 |
| 2 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | -0.011029 |
| 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | -0.015976 |
| 2 1 1 1 | 14 27 1 3 | 14 139 | (-) 27062 | -0.010182 |
| 2 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.015902 |
| 2 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | 0.013451 |
| 2 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | -0.010261 |
| 2 1 1 1 | 26 27 1 3 | 26 139 | (-) 27074 | -0.009371 |
| 2 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | -0.008460 |
| 2 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | 0.016303 |
| 2 1 1 1 | 1 27 3 3 | 63 139 | (+) 27111 | 0.011239 |
| 2 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | -0.017527 |
| 2 1 1 1 | 2 27 3 3 | 64 139 | (+) 27112 | -0.012555 |
| 2 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | 0.019605 |
| 2 1 1 1 | 5 27 3 3 | 67 139 | (+) 27115 | 0.016731 |
| 2 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | -0.019744 |
| 2 1 1 1 | 6 27 3 3 | 68 139 | (+) 27116 | -0.008493 |
| 2 1 1 1 | 6 27 3 3 | 68 139 | (-) 27116 | 0.010505 |
| 2 1 1 1 | 8 27 3 3 | 70 139 | (+) 27118 | -0.010072 |
| 2 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | 0.011640 |
| 2 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | 0.007968 |
| 2 1 1 1 | 30 27 3 3 | 92 139 | (+) 27140 | 0.009364 |
| 2 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | -0.010133 |
| 2 1 1 1 | 31 27 3 3 | 93 139 | (+) 27141 | -0.015920 |
| 2 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | 0.017330 |
| 2 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | 0.016262 |
| 2 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | -0.018042 |
| 2 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | -0.017878 |
| 2 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | 0.019772 |
| 2 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | 0.016925 |
| 2 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | -0.019717 |
| 2 1 1 1 | 6 27 4 3 | 99 139 | (+) 27147 | -0.009306 |
| 2 1 1 1 | 6 27 4 3 | 99 139 | (-) 27147 | 0.010404 |
| 2 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | -0.009856 |
| 2 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | 0.011542 |
| 2 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | 0.007880 |
| 2 1 1 1 | 17 30 2 3 | 48 142 | (-) 27684 | 0.007365 |
| 2 1 1 1 | 17 30 3 3 | 79 142 | (-) 27715 | 0.007697 |
| 1 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | -0.019268 |
| 1 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | 0.015917 |
| 1 1 2 1 | 8 25 1 3 | 132 137 | (-) 26788 | 0.012501 |
| 1 1 2 1 | 9 25 1 3 | 133 137 | (-) 26789 | -0.007261 |
| 1 1 2 1 | 14 25 1 3 | 138 137 | (-) 26794 | -0.008141 |
| 1 1 2 1 | 16 25 1 3 | 140 137 | (-) 26796 | -0.008709 |
| 1 1 2 1 | 43 25 1 3 | 167 137 | (-) 26823 | 0.014217 |
| 1 1 2 1 | 44 25 1 3 | 168 137 | (+) 26824 | 0.013862 |
| 1 1 2 1 | 44 25 1 3 | 168 137 | (-) 26824 | -0.024471 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | (+) 26825 | -0.022000 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | (-) 26825 | 0.027182 |
| 1 1 2 1 | 46 25 1 3 | 170 137 | (+) 26826 | 0.021943 |
| 1 1 2 1 | 46 25 1 3 | 170 137 | (-) 26826 | -0.027345 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | (+) 26829 | -0.025533 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | (-) 26829 | 0.029568 |
| 1 1 2 1 | 50 25 1 3 | 174 137 | (+) 26830 | 0.011215 |
| 1 1 2 1 | 50 25 1 3 | 174 137 | (-) 26830 | -0.013274 |
| 1 1 2 1 | 51 25 1 3 | 175 137 | (+) 26831 | 0.007249 |
| 1 1 2 1 | 51 25 1 3 | 175 137 | (-) 26831 | -0.007715 |
| 1 1 2 1 | 52 25 1 3 | 176 137 | (+) 26832 | 0.014165 |
| 1 1 2 1 | 52 25 1 3 | 176 137 | (-) 26832 | -0.016502 |
| 1 1 2 1 | 55 25 1 3 | 179 137 | (+) 26835 | 0.007695 |
| 1 1 2 1 | 55 25 1 3 | 179 137 | (-) 26835 | -0.009035 |
| 1 1 2 1 | 34 26 1 3 | 158 138 | (-) 27010 | -0.007378 |
| 1 1 2 1 | 33 28 1 3 | 157 140 | (-) 27401 | 0.007880 |
| 4 1 3 1 | 1 25 1 3 | 181 137 | (+) 26837 | 0.008553 |
| 4 1 3 1 | 1 25 1 3 | 181 137 | (-) 26837 | -0.011109 |
| 4 1 3 1 | 4 28 1 3 | 184 140 | (-) 27428 | 0.006918 |
| 4 1 3 1 | 8 28 1 3 | 188 140 | (-) 27432 | 0.007831 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.197020
Printed all double excitations greater than 0.006879
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.1540 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3479 %
Double Excitation Contribution (+/-): 0.7475 % / 1.9046 %
||T1||/||T2|| : 6.0586
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 | 125 | | -0.213037 |
| 1 2 | 2 1 | 126 | | 0.792995 |
| 1 2 | 4 1 | 128 | | -0.392598 |
| 1 2 | 7 1 | 131 | | 0.271185 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 16 4 4 | 113 184 | (-) 35981 | 0.034255 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9503
Printed all single excitations greater than 0.197330
Printed all double excitations greater than 0.032570
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= 0.373154
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.291185 7.923552
2 0.348343 9.478890
3 0.373151 10.153964
Converged root to diff. 0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -106.932118065108710
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9236 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2485 %
Double Excitation Contribution (+/-): 0.7730 % / 1.9786 %
||T1||/||T2|| : 5.9450
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 | 125 | | 0.764238 |
| 1 2 | 2 1 | 126 | | 0.199746 |
| 1 2 | 3 1 | 127 | | -0.490299 |
| 1 2 | 6 1 | 130 | | -0.209036 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 14 4 4 | 107 182 | (-) 35583 | 0.006861 |
| 2 1 1 1 | 15 14 4 4 | 108 182 | (-) 35584 | 0.008679 |
| 2 1 1 1 | 21 14 4 4 | 114 182 | (-) 35590 | 0.010236 |
| 2 1 1 1 | 31 14 4 4 | 124 182 | (-) 35600 | 0.007778 |
| 2 1 1 1 | 17 15 1 4 | 17 183 | (-) 35689 | 0.015420 |
| 2 1 1 1 | 18 15 1 4 | 18 183 | (-) 35690 | -0.026477 |
| 2 1 1 1 | 19 15 1 4 | 19 183 | (-) 35691 | 0.029145 |
| 2 1 1 1 | 20 15 1 4 | 20 183 | (-) 35692 | -0.031099 |
| 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | 0.032630 |
| 2 1 1 1 | 24 15 1 4 | 24 183 | (-) 35696 | -0.017184 |
| 2 1 1 1 | 25 15 1 4 | 25 183 | (-) 35697 | -0.010248 |
| 2 1 1 1 | 26 15 1 4 | 26 183 | (-) 35698 | -0.020348 |
| 2 1 1 1 | 29 15 1 4 | 29 183 | (-) 35701 | -0.011295 |
| 2 1 1 1 | 31 15 1 4 | 31 183 | (-) 35703 | -0.011838 |
| 2 1 1 1 | 2 15 2 4 | 33 183 | (-) 35705 | 0.008633 |
| 2 1 1 1 | 17 15 2 4 | 48 183 | (+) 35720 | -0.013186 |
| 2 1 1 1 | 17 15 2 4 | 48 183 | (-) 35720 | 0.014821 |
| 2 1 1 1 | 18 15 2 4 | 49 183 | (+) 35721 | 0.022188 |
| 2 1 1 1 | 18 15 2 4 | 49 183 | (-) 35721 | -0.025103 |
| 2 1 1 1 | 19 15 2 4 | 50 183 | (+) 35722 | -0.023466 |
| 2 1 1 1 | 19 15 2 4 | 50 183 | (-) 35722 | 0.026234 |
| 2 1 1 1 | 20 15 2 4 | 51 183 | (+) 35723 | 0.024825 |
| 2 1 1 1 | 20 15 2 4 | 51 183 | (-) 35723 | -0.028250 |
| 2 1 1 1 | 23 15 2 4 | 54 183 | (+) 35726 | -0.024038 |
| 2 1 1 1 | 23 15 2 4 | 54 183 | (-) 35726 | 0.027720 |
| 2 1 1 1 | 24 15 2 4 | 55 183 | (+) 35727 | 0.012693 |
| 2 1 1 1 | 24 15 2 4 | 55 183 | (-) 35727 | -0.014665 |
| 2 1 1 1 | 25 15 2 4 | 56 183 | (-) 35728 | -0.007856 |
| 2 1 1 1 | 26 15 2 4 | 57 183 | (+) 35729 | 0.013692 |
| 2 1 1 1 | 26 15 2 4 | 57 183 | (-) 35729 | -0.016359 |
| 2 1 1 1 | 29 15 2 4 | 60 183 | (+) 35732 | 0.007370 |
| 2 1 1 1 | 29 15 2 4 | 60 183 | (-) 35732 | -0.008914 |
| 2 1 1 1 | 31 15 2 4 | 62 183 | (+) 35734 | 0.008047 |
| 2 1 1 1 | 31 15 2 4 | 62 183 | (-) 35734 | -0.009571 |
| 2 1 1 1 | 16 16 4 4 | 109 184 | (-) 35977 | 0.007198 |
| 2 1 1 1 | 17 16 4 4 | 110 184 | (-) 35978 | -0.007108 |
| 2 1 1 1 | 20 16 4 4 | 113 184 | (-) 35981 | 0.008326 |
| 2 1 1 1 | 1 18 1 4 | 1 186 | (-) 36261 | -0.009453 |
| 2 1 1 1 | 2 18 1 4 | 2 186 | (-) 36262 | 0.016491 |
| 2 1 1 1 | 3 18 1 4 | 3 186 | (-) 36263 | -0.017894 |
| 2 1 1 1 | 4 18 1 4 | 4 186 | (-) 36264 | 0.019924 |
| 2 1 1 1 | 7 18 1 4 | 7 186 | (-) 36267 | -0.020221 |
| 2 1 1 1 | 8 18 1 4 | 8 186 | (-) 36268 | 0.011659 |
| 2 1 1 1 | 10 18 1 4 | 10 186 | (-) 36270 | 0.013031 |
| 2 1 1 1 | 13 18 1 4 | 13 186 | (-) 36273 | 0.007292 |
| 2 1 1 1 | 15 18 1 4 | 15 186 | (-) 36275 | 0.007678 |
| 2 1 1 1 | 1 18 2 4 | 32 186 | (+) 36292 | 0.007871 |
| 2 1 1 1 | 1 18 2 4 | 32 186 | (-) 36292 | -0.009307 |
| 2 1 1 1 | 2 18 2 4 | 33 186 | (+) 36293 | -0.013593 |
| 2 1 1 1 | 2 18 2 4 | 33 186 | (-) 36293 | 0.016090 |
| 2 1 1 1 | 3 18 2 4 | 34 186 | (+) 36294 | 0.014011 |
| 2 1 1 1 | 3 18 2 4 | 34 186 | (-) 36294 | -0.016099 |
| 2 1 1 1 | 4 18 2 4 | 35 186 | (+) 36295 | -0.015920 |
| 2 1 1 1 | 4 18 2 4 | 35 186 | (-) 36295 | 0.018599 |
| 2 1 1 1 | 7 18 2 4 | 38 186 | (+) 36298 | 0.014559 |
| 2 1 1 1 | 7 18 2 4 | 38 186 | (-) 36298 | -0.017145 |
| 2 1 1 1 | 8 18 2 4 | 39 186 | (+) 36299 | -0.008932 |
| 2 1 1 1 | 8 18 2 4 | 39 186 | (-) 36299 | 0.010285 |
| 2 1 1 1 | 10 18 2 4 | 41 186 | (+) 36301 | -0.008770 |
| 2 1 1 1 | 10 18 2 4 | 41 186 | (-) 36301 | 0.010553 |
| 2 1 1 1 | 19 22 1 4 | 19 190 | (+) 37063 | 0.007653 |
| 2 1 1 1 | 15 22 3 4 | 77 190 | (-) 37121 | -0.006940 |
| 2 1 1 1 | 16 22 3 4 | 78 190 | (-) 37122 | 0.008541 |
| 2 1 1 1 | 19 22 3 4 | 81 190 | (-) 37125 | -0.007959 |
| 2 1 1 1 | 14 22 4 4 | 107 190 | (-) 37151 | 0.007015 |
| 2 1 1 1 | 16 22 4 4 | 109 190 | (+) 37153 | -0.006852 |
| 2 1 1 1 | 16 22 4 4 | 109 190 | (-) 37153 | 0.008619 |
| 2 1 1 1 | 19 22 4 4 | 112 190 | (-) 37156 | -0.006707 |
| 2 1 1 1 | 16 23 4 4 | 109 191 | (+) 37349 | 0.018028 |
| 2 1 1 1 | 18 23 4 4 | 111 191 | (+) 37351 | -0.010603 |
| 2 1 1 1 | 3 25 1 4 | 3 193 | (+) 37635 | -0.006777 |
| 2 1 1 1 | 30 32 2 4 | 61 200 | (+) 39065 | 0.016112 |
| 2 1 1 1 | 1 32 3 4 | 63 200 | (+) 39067 | -0.009855 |
| 2 1 1 1 | 2 33 4 4 | 95 201 | (+) 39295 | 0.007664 |
| 2 1 1 1 | 26 39 4 4 | 119 207 | (+) 40495 | 0.009857 |
| 2 1 1 1 | 25 45 3 4 | 87 213 | (+) 41639 | 0.009011 |
| 2 1 1 1 | 11 55 3 4 | 73 223 | (-) 43585 | 0.007752 |
| 1 1 2 1 | 38 14 1 4 | 162 182 | (-) 35638 | 0.007449 |
| 1 1 2 1 | 39 14 1 4 | 163 182 | (-) 35639 | 0.020317 |
| 1 1 2 1 | 40 14 1 4 | 164 182 | (-) 35640 | -0.007320 |
| 1 1 2 1 | 42 14 1 4 | 166 182 | (-) 35642 | 0.012399 |
| 1 1 2 1 | 45 14 1 4 | 169 182 | (-) 35645 | 0.018170 |
| 1 1 2 1 | 48 14 1 4 | 172 182 | (-) 35648 | -0.015318 |
| 1 1 2 1 | 50 14 1 4 | 174 182 | (-) 35650 | 0.011767 |
| 1 1 2 1 | 54 14 1 4 | 178 182 | (-) 35654 | 0.010098 |
| 1 1 2 1 | 16 16 1 4 | 140 184 | (-) 36008 | 0.006718 |
| 1 1 2 1 | 20 16 1 4 | 144 184 | (-) 36012 | 0.007277 |
| 1 1 2 1 | 23 17 1 4 | 147 185 | (-) 36211 | -0.012109 |
| 1 1 2 1 | 26 17 1 4 | 150 185 | (-) 36214 | -0.007283 |
| 1 1 2 1 | 29 17 1 4 | 153 185 | (-) 36217 | -0.011203 |
| 1 1 2 1 | 32 17 1 4 | 156 185 | (-) 36220 | 0.009821 |
| 1 1 2 1 | 34 17 1 4 | 158 185 | (-) 36222 | -0.006741 |
| 1 1 2 1 | 38 17 1 4 | 162 185 | (-) 36226 | -0.007033 |
| 1 1 2 1 | 19 24 1 4 | 143 192 | (+) 37579 | 0.006876 |
| 1 1 2 1 | 11 36 1 4 | 135 204 | (+) 39923 | -0.013497 |
| 1 1 2 1 | 13 36 1 4 | 137 204 | (+) 39925 | 0.008603 |
| 4 1 3 1 | 6 14 1 4 | 186 182 | (-) 35662 | -0.006965 |
| 4 1 3 1 | 3 27 1 4 | 183 195 | (+) 38207 | 0.011146 |
| 1 3 2 3 | 53 20 1 1 | 177 275 | (-) 53881 | -0.007752 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.197229
Printed all double excitations greater than 0.006635
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4789 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0421 %
Double Excitation Contribution (+/-): 0.9501 % / 2.0078 %
||T1||/||T2|| : 5.7278
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.752257 |
| 2 1 | 2 4 | 95 | | -0.539544 |
| 2 1 | 3 4 | 96 | | 0.226508 |
| 2 1 | 4 4 | 97 | | -0.221475 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 30 25 2 3 | 61 137 | (-) 26717 | 0.007436 |
| 2 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | 0.009063 |
| 2 1 1 1 | 5 25 3 3 | 67 137 | (-) 26723 | 0.007529 |
| 2 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | -0.007673 |
| 2 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | 0.010399 |
| 2 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | 0.009828 |
| 2 1 1 1 | 19 25 4 3 | 112 137 | (-) 26768 | 0.007635 |
| 2 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | 0.009902 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.024431 |
| 2 1 1 1 | 27 25 4 3 | 120 137 | (-) 26776 | 0.015705 |
| 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.023575 |
| 2 1 1 1 | 2 26 1 3 | 2 138 | (+) 26854 | -0.014105 |
| 2 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.015030 |
| 2 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | 0.023179 |
| 2 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.024997 |
| 2 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | -0.025071 |
| 2 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | 0.027356 |
| 2 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | 0.024820 |
| 2 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | -0.027459 |
| 2 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.025612 |
| 2 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.029436 |
| 2 1 1 1 | 9 26 1 3 | 9 138 | (+) 26861 | 0.011606 |
| 2 1 1 1 | 9 26 1 3 | 9 138 | (-) 26861 | -0.013273 |
| 2 1 1 1 | 10 26 1 3 | 10 138 | (+) 26862 | 0.007293 |
| 2 1 1 1 | 10 26 1 3 | 10 138 | (-) 26862 | -0.007762 |
| 2 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | 0.014032 |
| 2 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | -0.016430 |
| 2 1 1 1 | 14 26 1 3 | 14 138 | (+) 26866 | 0.007568 |
| 2 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | -0.008989 |
| 2 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | 0.008351 |
| 2 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | -0.011029 |
| 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | -0.015976 |
| 2 1 1 1 | 14 27 1 3 | 14 139 | (-) 27062 | -0.010182 |
| 2 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.015902 |
| 2 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | 0.013451 |
| 2 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | -0.010261 |
| 2 1 1 1 | 26 27 1 3 | 26 139 | (-) 27074 | -0.009371 |
| 2 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | -0.008460 |
| 2 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | 0.016303 |
| 2 1 1 1 | 1 27 3 3 | 63 139 | (+) 27111 | 0.011239 |
| 2 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | -0.017527 |
| 2 1 1 1 | 2 27 3 3 | 64 139 | (+) 27112 | -0.012555 |
| 2 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | 0.019605 |
| 2 1 1 1 | 5 27 3 3 | 67 139 | (+) 27115 | 0.016731 |
| 2 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | -0.019744 |
| 2 1 1 1 | 6 27 3 3 | 68 139 | (+) 27116 | -0.008493 |
| 2 1 1 1 | 6 27 3 3 | 68 139 | (-) 27116 | 0.010505 |
| 2 1 1 1 | 8 27 3 3 | 70 139 | (+) 27118 | -0.010072 |
| 2 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | 0.011640 |
| 2 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | 0.007968 |
| 2 1 1 1 | 30 27 3 3 | 92 139 | (+) 27140 | 0.009364 |
| 2 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | -0.010133 |
| 2 1 1 1 | 31 27 3 3 | 93 139 | (+) 27141 | -0.015920 |
| 2 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | 0.017330 |
| 2 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | 0.016262 |
| 2 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | -0.018042 |
| 2 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | -0.017878 |
| 2 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | 0.019772 |
| 2 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | 0.016925 |
| 2 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | -0.019717 |
| 2 1 1 1 | 6 27 4 3 | 99 139 | (+) 27147 | -0.009306 |
| 2 1 1 1 | 6 27 4 3 | 99 139 | (-) 27147 | 0.010404 |
| 2 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | -0.009856 |
| 2 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | 0.011542 |
| 2 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | 0.007880 |
| 2 1 1 1 | 17 30 2 3 | 48 142 | (-) 27684 | 0.007365 |
| 2 1 1 1 | 17 30 3 3 | 79 142 | (-) 27715 | 0.007697 |
| 1 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | -0.019268 |
| 1 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | 0.015917 |
| 1 1 2 1 | 8 25 1 3 | 132 137 | (-) 26788 | 0.012501 |
| 1 1 2 1 | 9 25 1 3 | 133 137 | (-) 26789 | -0.007261 |
| 1 1 2 1 | 14 25 1 3 | 138 137 | (-) 26794 | -0.008141 |
| 1 1 2 1 | 16 25 1 3 | 140 137 | (-) 26796 | -0.008709 |
| 1 1 2 1 | 43 25 1 3 | 167 137 | (-) 26823 | 0.014217 |
| 1 1 2 1 | 44 25 1 3 | 168 137 | (+) 26824 | 0.013862 |
| 1 1 2 1 | 44 25 1 3 | 168 137 | (-) 26824 | -0.024471 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | (+) 26825 | -0.022000 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | (-) 26825 | 0.027182 |
| 1 1 2 1 | 46 25 1 3 | 170 137 | (+) 26826 | 0.021943 |
| 1 1 2 1 | 46 25 1 3 | 170 137 | (-) 26826 | -0.027345 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | (+) 26829 | -0.025533 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | (-) 26829 | 0.029568 |
| 1 1 2 1 | 50 25 1 3 | 174 137 | (+) 26830 | 0.011215 |
| 1 1 2 1 | 50 25 1 3 | 174 137 | (-) 26830 | -0.013274 |
| 1 1 2 1 | 51 25 1 3 | 175 137 | (+) 26831 | 0.007249 |
| 1 1 2 1 | 51 25 1 3 | 175 137 | (-) 26831 | -0.007715 |
| 1 1 2 1 | 52 25 1 3 | 176 137 | (+) 26832 | 0.014165 |
| 1 1 2 1 | 52 25 1 3 | 176 137 | (-) 26832 | -0.016502 |
| 1 1 2 1 | 55 25 1 3 | 179 137 | (+) 26835 | 0.007695 |
| 1 1 2 1 | 55 25 1 3 | 179 137 | (-) 26835 | -0.009035 |
| 1 1 2 1 | 34 26 1 3 | 158 138 | (-) 27010 | -0.007378 |
| 1 1 2 1 | 33 28 1 3 | 157 140 | (-) 27401 | 0.007880 |
| 4 1 3 1 | 1 25 1 3 | 181 137 | (+) 26837 | 0.008553 |
| 4 1 3 1 | 1 25 1 3 | 181 137 | (-) 26837 | -0.011109 |
| 4 1 3 1 | 4 28 1 3 | 184 140 | (-) 27428 | 0.006918 |
| 4 1 3 1 | 8 28 1 3 | 188 140 | (-) 27432 | 0.007831 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.197020
Printed all double excitations greater than 0.006879
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.1540 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3479 %
Double Excitation Contribution (+/-): 0.7475 % / 1.9046 %
||T1||/||T2|| : 6.0586
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 | 125 | | -0.213035 |
| 1 2 | 2 1 | 126 | | 0.792996 |
| 1 2 | 4 1 | 128 | | -0.392598 |
| 1 2 | 7 1 | 131 | | 0.271185 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 16 4 4 | 113 184 | (-) 35981 | 0.034255 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9503
Printed all single excitations greater than 0.197330
Printed all double excitations greater than 0.032570
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= 0.348343
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.291180 7.923413
2 0.348360 9.479354
Converged root to diff. -0.000017 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -106.956909550657230
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9234 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2721 %
Double Excitation Contribution (+/-): 0.7649 % / 1.9630 %
||T1||/||T2|| : 5.9715
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 | 125 | | 0.764345 |
| 1 2 | 2 1 | 126 | | 0.199776 |
| 1 2 | 3 1 | 127 | | -0.490356 |
| 1 2 | 6 1 | 130 | | -0.209041 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 14 4 4 | 107 182 | (-) 35583 | 0.006844 |
| 2 1 1 1 | 15 14 4 4 | 108 182 | (-) 35584 | 0.008663 |
| 2 1 1 1 | 21 14 4 4 | 114 182 | (-) 35590 | 0.010227 |
| 2 1 1 1 | 31 14 4 4 | 124 182 | (-) 35600 | 0.007783 |
| 2 1 1 1 | 17 15 1 4 | 17 183 | (-) 35689 | 0.015298 |
| 2 1 1 1 | 18 15 1 4 | 18 183 | (-) 35690 | -0.026297 |
| 2 1 1 1 | 19 15 1 4 | 19 183 | (-) 35691 | 0.028978 |
| 2 1 1 1 | 20 15 1 4 | 20 183 | (-) 35692 | -0.030948 |
| 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | 0.032534 |
| 2 1 1 1 | 24 15 1 4 | 24 183 | (-) 35696 | -0.017135 |
| 2 1 1 1 | 25 15 1 4 | 25 183 | (-) 35697 | -0.010235 |
| 2 1 1 1 | 26 15 1 4 | 26 183 | (-) 35698 | -0.020325 |
| 2 1 1 1 | 29 15 1 4 | 29 183 | (-) 35701 | -0.011290 |
| 2 1 1 1 | 31 15 1 4 | 31 183 | (-) 35703 | -0.011839 |
| 2 1 1 1 | 2 15 2 4 | 33 183 | (-) 35705 | 0.008642 |
| 2 1 1 1 | 17 15 2 4 | 48 183 | (+) 35720 | -0.013040 |
| 2 1 1 1 | 17 15 2 4 | 48 183 | (-) 35720 | 0.014679 |
| 2 1 1 1 | 18 15 2 4 | 49 183 | (+) 35721 | 0.021975 |
| 2 1 1 1 | 18 15 2 4 | 49 183 | (-) 35721 | -0.024898 |
| 2 1 1 1 | 19 15 2 4 | 50 183 | (+) 35722 | -0.023272 |
| 2 1 1 1 | 19 15 2 4 | 50 183 | (-) 35722 | 0.026046 |
| 2 1 1 1 | 20 15 2 4 | 51 183 | (+) 35723 | 0.024653 |
| 2 1 1 1 | 20 15 2 4 | 51 183 | (-) 35723 | -0.028082 |
| 2 1 1 1 | 23 15 2 4 | 54 183 | (+) 35726 | -0.023933 |
| 2 1 1 1 | 23 15 2 4 | 54 183 | (-) 35726 | 0.027616 |
| 2 1 1 1 | 24 15 2 4 | 55 183 | (+) 35727 | 0.012642 |
| 2 1 1 1 | 24 15 2 4 | 55 183 | (-) 35727 | -0.014613 |
| 2 1 1 1 | 25 15 2 4 | 56 183 | (-) 35728 | -0.007846 |
| 2 1 1 1 | 26 15 2 4 | 57 183 | (+) 35729 | 0.013671 |
| 2 1 1 1 | 26 15 2 4 | 57 183 | (-) 35729 | -0.016337 |
| 2 1 1 1 | 29 15 2 4 | 60 183 | (+) 35732 | 0.007366 |
| 2 1 1 1 | 29 15 2 4 | 60 183 | (-) 35732 | -0.008910 |
| 2 1 1 1 | 31 15 2 4 | 62 183 | (+) 35734 | 0.008049 |
| 2 1 1 1 | 31 15 2 4 | 62 183 | (-) 35734 | -0.009572 |
| 2 1 1 1 | 16 16 4 4 | 109 184 | (-) 35977 | 0.007160 |
| 2 1 1 1 | 17 16 4 4 | 110 184 | (-) 35978 | -0.007076 |
| 2 1 1 1 | 20 16 4 4 | 113 184 | (-) 35981 | 0.008304 |
| 2 1 1 1 | 5 17 4 4 | 98 185 | (-) 36162 | -0.006618 |
| 2 1 1 1 | 1 18 1 4 | 1 186 | (-) 36261 | -0.009381 |
| 2 1 1 1 | 2 18 1 4 | 2 186 | (-) 36262 | 0.016383 |
| 2 1 1 1 | 3 18 1 4 | 3 186 | (-) 36263 | -0.017794 |
| 2 1 1 1 | 4 18 1 4 | 4 186 | (-) 36264 | 0.019833 |
| 2 1 1 1 | 7 18 1 4 | 7 186 | (-) 36267 | -0.020164 |
| 2 1 1 1 | 8 18 1 4 | 8 186 | (-) 36268 | 0.011629 |
| 2 1 1 1 | 10 18 1 4 | 10 186 | (-) 36270 | 0.013016 |
| 2 1 1 1 | 13 18 1 4 | 13 186 | (-) 36273 | 0.007289 |
| 2 1 1 1 | 15 18 1 4 | 15 186 | (-) 36275 | 0.007677 |
| 2 1 1 1 | 1 18 2 4 | 32 186 | (+) 36292 | 0.007788 |
| 2 1 1 1 | 1 18 2 4 | 32 186 | (-) 36292 | -0.009224 |
| 2 1 1 1 | 2 18 2 4 | 33 186 | (+) 36293 | -0.013470 |
| 2 1 1 1 | 2 18 2 4 | 33 186 | (-) 36293 | 0.015969 |
| 2 1 1 1 | 3 18 2 4 | 34 186 | (+) 36294 | 0.013902 |
| 2 1 1 1 | 3 18 2 4 | 34 186 | (-) 36294 | -0.015990 |
| 2 1 1 1 | 4 18 2 4 | 35 186 | (+) 36295 | -0.015817 |
| 2 1 1 1 | 4 18 2 4 | 35 186 | (-) 36295 | 0.018499 |
| 2 1 1 1 | 7 18 2 4 | 38 186 | (+) 36298 | 0.014498 |
| 2 1 1 1 | 7 18 2 4 | 38 186 | (-) 36298 | -0.017084 |
| 2 1 1 1 | 8 18 2 4 | 39 186 | (+) 36299 | -0.008898 |
| 2 1 1 1 | 8 18 2 4 | 39 186 | (-) 36299 | 0.010252 |
| 2 1 1 1 | 10 18 2 4 | 41 186 | (+) 36301 | -0.008756 |
| 2 1 1 1 | 10 18 2 4 | 41 186 | (-) 36301 | 0.010538 |
| 2 1 1 1 | 19 22 1 4 | 19 190 | (+) 37063 | 0.007576 |
| 2 1 1 1 | 15 22 3 4 | 77 190 | (-) 37121 | -0.006902 |
| 2 1 1 1 | 16 22 3 4 | 78 190 | (-) 37122 | 0.008504 |
| 2 1 1 1 | 19 22 3 4 | 81 190 | (-) 37125 | -0.007937 |
| 2 1 1 1 | 14 22 4 4 | 107 190 | (-) 37151 | 0.006968 |
| 2 1 1 1 | 16 22 4 4 | 109 190 | (+) 37153 | -0.006812 |
| 2 1 1 1 | 16 22 4 4 | 109 190 | (-) 37153 | 0.008581 |
| 2 1 1 1 | 19 22 4 4 | 112 190 | (-) 37156 | -0.006685 |
| 2 1 1 1 | 16 23 4 4 | 109 191 | (+) 37349 | 0.017863 |
| 2 1 1 1 | 18 23 4 4 | 111 191 | (+) 37351 | -0.010510 |
| 2 1 1 1 | 3 25 1 4 | 3 193 | (+) 37635 | -0.006730 |
| 2 1 1 1 | 30 32 2 4 | 61 200 | (+) 39065 | 0.016033 |
| 2 1 1 1 | 1 32 3 4 | 63 200 | (+) 39067 | -0.009808 |
| 2 1 1 1 | 2 33 4 4 | 95 201 | (+) 39295 | 0.007655 |
| 2 1 1 1 | 26 39 4 4 | 119 207 | (+) 40495 | 0.009836 |
| 2 1 1 1 | 25 45 3 4 | 87 213 | (+) 41639 | 0.009000 |
| 2 1 1 1 | 11 55 3 4 | 73 223 | (-) 43585 | 0.007749 |
| 1 1 2 1 | 38 14 1 4 | 162 182 | (-) 35638 | 0.007386 |
| 1 1 2 1 | 39 14 1 4 | 163 182 | (-) 35639 | 0.020152 |
| 1 1 2 1 | 40 14 1 4 | 164 182 | (-) 35640 | -0.007275 |
| 1 1 2 1 | 42 14 1 4 | 166 182 | (-) 35642 | 0.012329 |
| 1 1 2 1 | 45 14 1 4 | 169 182 | (-) 35645 | 0.018092 |
| 1 1 2 1 | 48 14 1 4 | 172 182 | (-) 35648 | -0.015281 |
| 1 1 2 1 | 50 14 1 4 | 174 182 | (-) 35650 | 0.011745 |
| 1 1 2 1 | 54 14 1 4 | 178 182 | (-) 35654 | 0.010087 |
| 1 1 2 1 | 16 16 1 4 | 140 184 | (-) 36008 | 0.006677 |
| 1 1 2 1 | 20 16 1 4 | 144 184 | (-) 36012 | 0.007253 |
| 1 1 2 1 | 23 17 1 4 | 147 185 | (-) 36211 | -0.012015 |
| 1 1 2 1 | 26 17 1 4 | 150 185 | (-) 36214 | -0.007243 |
| 1 1 2 1 | 29 17 1 4 | 153 185 | (-) 36217 | -0.011158 |
| 1 1 2 1 | 32 17 1 4 | 156 185 | (-) 36220 | 0.009798 |
| 1 1 2 1 | 34 17 1 4 | 158 185 | (-) 36222 | -0.006729 |
| 1 1 2 1 | 38 17 1 4 | 162 185 | (-) 36226 | -0.007024 |
| 1 1 2 1 | 19 24 1 4 | 143 192 | (+) 37579 | 0.006859 |
| 1 1 2 1 | 11 36 1 4 | 135 204 | (+) 39923 | -0.013459 |
| 1 1 2 1 | 13 36 1 4 | 137 204 | (+) 39925 | 0.008579 |
| 4 1 3 1 | 6 14 1 4 | 186 182 | (-) 35662 | -0.006974 |
| 4 1 3 1 | 3 27 1 4 | 183 195 | (+) 38207 | 0.011073 |
| 1 3 2 3 | 53 20 1 1 | 177 275 | (-) 53881 | -0.007749 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.197253
Printed all double excitations greater than 0.006607
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4794 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0695 %
Double Excitation Contribution (+/-): 0.9399 % / 1.9906 %
||T1||/||T2|| : 5.7553
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.752418 |
| 2 1 | 2 4 | 95 | | -0.539597 |
| 2 1 | 3 4 | 96 | | 0.226531 |
| 2 1 | 4 4 | 97 | | -0.221409 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 30 25 2 3 | 61 137 | (-) 26717 | 0.007417 |
| 2 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | 0.009045 |
| 2 1 1 1 | 5 25 3 3 | 67 137 | (-) 26723 | 0.007520 |
| 2 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | -0.007665 |
| 2 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | 0.010390 |
| 2 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | 0.009832 |
| 2 1 1 1 | 19 25 4 3 | 112 137 | (-) 26768 | 0.007560 |
| 2 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | 0.009829 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.024259 |
| 2 1 1 1 | 27 25 4 3 | 120 137 | (-) 26776 | 0.015631 |
| 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.023486 |
| 2 1 1 1 | 2 26 1 3 | 2 138 | (+) 26854 | -0.013942 |
| 2 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.014875 |
| 2 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | 0.022945 |
| 2 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.024772 |
| 2 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | -0.024856 |
| 2 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | 0.027148 |
| 2 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | 0.024635 |
| 2 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | -0.027277 |
| 2 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.025495 |
| 2 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.029319 |
| 2 1 1 1 | 9 26 1 3 | 9 138 | (+) 26861 | 0.011555 |
| 2 1 1 1 | 9 26 1 3 | 9 138 | (-) 26861 | -0.013221 |
| 2 1 1 1 | 10 26 1 3 | 10 138 | (+) 26862 | 0.007280 |
| 2 1 1 1 | 10 26 1 3 | 10 138 | (-) 26862 | -0.007750 |
| 2 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | 0.014010 |
| 2 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | -0.016408 |
| 2 1 1 1 | 14 26 1 3 | 14 138 | (+) 26866 | 0.007566 |
| 2 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | -0.008986 |
| 2 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | 0.008354 |
| 2 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | -0.011029 |
| 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | -0.015875 |
| 2 1 1 1 | 14 27 1 3 | 14 139 | (-) 27062 | -0.010138 |
| 2 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.015849 |
| 2 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | 0.013424 |
| 2 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | -0.010246 |
| 2 1 1 1 | 26 27 1 3 | 26 139 | (-) 27074 | -0.009360 |
| 2 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | -0.008368 |
| 2 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | 0.016175 |
| 2 1 1 1 | 1 27 3 3 | 63 139 | (+) 27111 | 0.011151 |
| 2 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | -0.017411 |
| 2 1 1 1 | 2 27 3 3 | 64 139 | (+) 27112 | -0.012476 |
| 2 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | 0.019498 |
| 2 1 1 1 | 5 27 3 3 | 67 139 | (+) 27115 | 0.016659 |
| 2 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | -0.019674 |
| 2 1 1 1 | 6 27 3 3 | 68 139 | (+) 27116 | -0.008460 |
| 2 1 1 1 | 6 27 3 3 | 68 139 | (-) 27116 | 0.010467 |
| 2 1 1 1 | 8 27 3 3 | 70 139 | (+) 27118 | -0.010054 |
| 2 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | 0.011623 |
| 2 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | 0.007965 |
| 2 1 1 1 | 30 27 3 3 | 92 139 | (+) 27140 | 0.009270 |
| 2 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | -0.010045 |
| 2 1 1 1 | 31 27 3 3 | 93 139 | (+) 27141 | -0.015782 |
| 2 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | 0.017200 |
| 2 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | 0.016139 |
| 2 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | -0.017922 |
| 2 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | -0.017764 |
| 2 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | 0.019662 |
| 2 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | 0.016855 |
| 2 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | -0.019647 |
| 2 1 1 1 | 6 27 4 3 | 99 139 | (+) 27147 | -0.009269 |
| 2 1 1 1 | 6 27 4 3 | 99 139 | (-) 27147 | 0.010367 |
| 2 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | -0.009840 |
| 2 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | 0.011527 |
| 2 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | 0.007878 |
| 2 1 1 1 | 17 30 2 3 | 48 142 | (-) 27684 | 0.007341 |
| 2 1 1 1 | 17 30 3 3 | 79 142 | (-) 27715 | 0.007669 |
| 1 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | -0.019225 |
| 1 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | 0.015893 |
| 1 1 2 1 | 8 25 1 3 | 132 137 | (-) 26788 | 0.012489 |
| 1 1 2 1 | 9 25 1 3 | 133 137 | (-) 26789 | -0.007254 |
| 1 1 2 1 | 14 25 1 3 | 138 137 | (-) 26794 | -0.008146 |
| 1 1 2 1 | 16 25 1 3 | 140 137 | (-) 26796 | -0.008719 |
| 1 1 2 1 | 43 25 1 3 | 167 137 | (-) 26823 | 0.014059 |
| 1 1 2 1 | 44 25 1 3 | 168 137 | (+) 26824 | 0.013722 |
| 1 1 2 1 | 44 25 1 3 | 168 137 | (-) 26824 | -0.024247 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | (+) 26825 | -0.021809 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | (-) 26825 | 0.026977 |
| 1 1 2 1 | 46 25 1 3 | 170 137 | (+) 26826 | 0.021780 |
| 1 1 2 1 | 46 25 1 3 | 170 137 | (-) 26826 | -0.027164 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | (+) 26829 | -0.025415 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | (-) 26829 | 0.029450 |
| 1 1 2 1 | 50 25 1 3 | 174 137 | (+) 26830 | 0.011166 |
| 1 1 2 1 | 50 25 1 3 | 174 137 | (-) 26830 | -0.013221 |
| 1 1 2 1 | 51 25 1 3 | 175 137 | (+) 26831 | 0.007235 |
| 1 1 2 1 | 51 25 1 3 | 175 137 | (-) 26831 | -0.007704 |
| 1 1 2 1 | 52 25 1 3 | 176 137 | (+) 26832 | 0.014143 |
| 1 1 2 1 | 52 25 1 3 | 176 137 | (-) 26832 | -0.016479 |
| 1 1 2 1 | 55 25 1 3 | 179 137 | (+) 26835 | 0.007692 |
| 1 1 2 1 | 55 25 1 3 | 179 137 | (-) 26835 | -0.009031 |
| 1 1 2 1 | 34 26 1 3 | 158 138 | (-) 27010 | -0.007370 |
| 1 1 2 1 | 33 28 1 3 | 157 140 | (-) 27401 | 0.007864 |
| 4 1 3 1 | 1 25 1 3 | 181 137 | (+) 26837 | 0.008555 |
| 4 1 3 1 | 1 25 1 3 | 181 137 | (-) 26837 | -0.011108 |
| 4 1 3 1 | 4 28 1 3 | 184 140 | (-) 27428 | 0.006888 |
| 4 1 3 1 | 8 28 1 3 | 188 140 | (-) 27432 | 0.007813 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.197048
Printed all double excitations greater than 0.006848
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.291180
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.291158 7.922807
Converged root to diff. 0.000022 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -107.014111582313134
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9228 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3229 %
Double Excitation Contribution (+/-): 0.7474 % / 1.9298 %
||T1||/||T2|| : 6.0294
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 | 125 | | 0.764539 |
| 1 2 | 2 1 | 126 | | 0.199873 |
| 1 2 | 3 1 | 127 | | -0.490448 |
| 1 2 | 6 1 | 130 | | -0.209064 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 14 4 4 | 107 182 | (-) 35583 | 0.006809 |
| 2 1 1 1 | 15 14 4 4 | 108 182 | (-) 35584 | 0.008628 |
| 2 1 1 1 | 21 14 4 4 | 114 182 | (-) 35590 | 0.010208 |
| 2 1 1 1 | 31 14 4 4 | 124 182 | (-) 35600 | 0.007790 |
| 2 1 1 1 | 17 15 1 4 | 17 183 | (-) 35689 | 0.015036 |
| 2 1 1 1 | 18 15 1 4 | 18 183 | (-) 35690 | -0.025910 |
| 2 1 1 1 | 19 15 1 4 | 19 183 | (-) 35691 | 0.028619 |
| 2 1 1 1 | 20 15 1 4 | 20 183 | (-) 35692 | -0.030621 |
| 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | 0.032324 |
| 2 1 1 1 | 24 15 1 4 | 24 183 | (-) 35696 | -0.017028 |
| 2 1 1 1 | 25 15 1 4 | 25 183 | (-) 35697 | -0.010206 |
| 2 1 1 1 | 26 15 1 4 | 26 183 | (-) 35698 | -0.020272 |
| 2 1 1 1 | 29 15 1 4 | 29 183 | (-) 35701 | -0.011275 |
| 2 1 1 1 | 31 15 1 4 | 31 183 | (-) 35703 | -0.011835 |
| 2 1 1 1 | 2 15 2 4 | 33 183 | (-) 35705 | 0.008658 |
| 2 1 1 1 | 17 15 2 4 | 48 183 | (+) 35720 | -0.012718 |
| 2 1 1 1 | 17 15 2 4 | 48 183 | (-) 35720 | 0.014379 |
| 2 1 1 1 | 18 15 2 4 | 49 183 | (+) 35721 | 0.021507 |
| 2 1 1 1 | 18 15 2 4 | 49 183 | (-) 35721 | -0.024461 |
| 2 1 1 1 | 19 15 2 4 | 50 183 | (+) 35722 | -0.022850 |
| 2 1 1 1 | 19 15 2 4 | 50 183 | (-) 35722 | 0.025647 |
| 2 1 1 1 | 20 15 2 4 | 51 183 | (+) 35723 | 0.024268 |
| 2 1 1 1 | 20 15 2 4 | 51 183 | (-) 35723 | -0.027720 |
| 2 1 1 1 | 23 15 2 4 | 54 183 | (+) 35726 | -0.023696 |
| 2 1 1 1 | 23 15 2 4 | 54 183 | (-) 35726 | 0.027389 |
| 2 1 1 1 | 24 15 2 4 | 55 183 | (+) 35727 | 0.012519 |
| 2 1 1 1 | 24 15 2 4 | 55 183 | (-) 35727 | -0.014495 |
| 2 1 1 1 | 25 15 2 4 | 56 183 | (-) 35728 | -0.007823 |
| 2 1 1 1 | 26 15 2 4 | 57 183 | (+) 35729 | 0.013615 |
| 2 1 1 1 | 26 15 2 4 | 57 183 | (-) 35729 | -0.016282 |
| 2 1 1 1 | 29 15 2 4 | 60 183 | (+) 35732 | 0.007351 |
| 2 1 1 1 | 29 15 2 4 | 60 183 | (-) 35732 | -0.008896 |
| 2 1 1 1 | 31 15 2 4 | 62 183 | (+) 35734 | 0.008045 |
| 2 1 1 1 | 31 15 2 4 | 62 183 | (-) 35734 | -0.009568 |
| 2 1 1 1 | 16 16 4 4 | 109 184 | (-) 35977 | 0.007080 |
| 2 1 1 1 | 17 16 4 4 | 110 184 | (-) 35978 | -0.007006 |
| 2 1 1 1 | 20 16 4 4 | 113 184 | (-) 35981 | 0.008258 |
| 2 1 1 1 | 5 17 4 4 | 98 185 | (-) 36162 | -0.006606 |
| 2 1 1 1 | 1 18 1 4 | 1 186 | (-) 36261 | -0.009227 |
| 2 1 1 1 | 2 18 1 4 | 2 186 | (-) 36262 | 0.016154 |
| 2 1 1 1 | 3 18 1 4 | 3 186 | (-) 36263 | -0.017582 |
| 2 1 1 1 | 4 18 1 4 | 4 186 | (-) 36264 | 0.019635 |
| 2 1 1 1 | 7 18 1 4 | 7 186 | (-) 36267 | -0.020040 |
| 2 1 1 1 | 8 18 1 4 | 8 186 | (-) 36268 | 0.011561 |
| 2 1 1 1 | 10 18 1 4 | 10 186 | (-) 36270 | 0.012985 |
| 2 1 1 1 | 13 18 1 4 | 13 186 | (-) 36273 | 0.007280 |
| 2 1 1 1 | 15 18 1 4 | 15 186 | (-) 36275 | 0.007675 |
| 2 1 1 1 | 1 18 2 4 | 32 186 | (+) 36292 | 0.007597 |
| 2 1 1 1 | 1 18 2 4 | 32 186 | (-) 36292 | -0.009043 |
| 2 1 1 1 | 2 18 2 4 | 33 186 | (+) 36293 | -0.013192 |
| 2 1 1 1 | 2 18 2 4 | 33 186 | (-) 36293 | 0.015707 |
| 2 1 1 1 | 3 18 2 4 | 34 186 | (+) 36294 | 0.013653 |
| 2 1 1 1 | 3 18 2 4 | 34 186 | (-) 36294 | -0.015753 |
| 2 1 1 1 | 4 18 2 4 | 35 186 | (+) 36295 | -0.015586 |
| 2 1 1 1 | 4 18 2 4 | 35 186 | (-) 36295 | 0.018282 |
| 2 1 1 1 | 7 18 2 4 | 38 186 | (+) 36298 | 0.014360 |
| 2 1 1 1 | 7 18 2 4 | 38 186 | (-) 36298 | -0.016952 |
| 2 1 1 1 | 8 18 2 4 | 39 186 | (+) 36299 | -0.008821 |
| 2 1 1 1 | 8 18 2 4 | 39 186 | (-) 36299 | 0.010179 |
| 2 1 1 1 | 10 18 2 4 | 41 186 | (+) 36301 | -0.008722 |
| 2 1 1 1 | 10 18 2 4 | 41 186 | (-) 36301 | 0.010506 |
| 2 1 1 1 | 19 22 1 4 | 19 190 | (+) 37063 | 0.007410 |
| 2 1 1 1 | 15 22 3 4 | 77 190 | (-) 37121 | -0.006822 |
| 2 1 1 1 | 16 22 3 4 | 78 190 | (-) 37122 | 0.008426 |
| 2 1 1 1 | 19 22 3 4 | 81 190 | (-) 37125 | -0.007891 |
| 2 1 1 1 | 14 22 4 4 | 107 190 | (-) 37151 | 0.006864 |
| 2 1 1 1 | 16 22 4 4 | 109 190 | (+) 37153 | -0.006720 |
| 2 1 1 1 | 16 22 4 4 | 109 190 | (-) 37153 | 0.008497 |
| 2 1 1 1 | 19 22 4 4 | 112 190 | (-) 37156 | -0.006638 |
| 2 1 1 1 | 16 23 4 4 | 109 191 | (+) 37349 | 0.017508 |
| 2 1 1 1 | 18 23 4 4 | 111 191 | (+) 37351 | -0.010302 |
| 2 1 1 1 | 3 25 1 4 | 3 193 | (+) 37635 | -0.006638 |
| 2 1 1 1 | 30 32 2 4 | 61 200 | (+) 39065 | 0.015863 |
| 2 1 1 1 | 1 32 3 4 | 63 200 | (+) 39067 | -0.009710 |
| 2 1 1 1 | 2 33 4 4 | 95 201 | (+) 39295 | 0.007637 |
| 2 1 1 1 | 26 39 4 4 | 119 207 | (+) 40495 | 0.009788 |
| 2 1 1 1 | 25 45 3 4 | 87 213 | (+) 41639 | 0.008977 |
| 2 1 1 1 | 11 55 3 4 | 73 223 | (-) 43585 | 0.007740 |
| 1 1 2 1 | 38 14 1 4 | 162 182 | (-) 35638 | 0.007253 |
| 1 1 2 1 | 39 14 1 4 | 163 182 | (-) 35639 | 0.019800 |
| 1 1 2 1 | 40 14 1 4 | 164 182 | (-) 35640 | -0.007187 |
| 1 1 2 1 | 42 14 1 4 | 166 182 | (-) 35642 | 0.012187 |
| 1 1 2 1 | 45 14 1 4 | 169 182 | (-) 35645 | 0.017926 |
| 1 1 2 1 | 48 14 1 4 | 172 182 | (-) 35648 | -0.015203 |
| 1 1 2 1 | 50 14 1 4 | 174 182 | (-) 35650 | 0.011699 |
| 1 1 2 1 | 54 14 1 4 | 178 182 | (-) 35654 | 0.010064 |
| 1 1 2 1 | 16 16 1 4 | 140 184 | (-) 36008 | 0.006590 |
| 1 1 2 1 | 20 16 1 4 | 144 184 | (-) 36012 | 0.007205 |
| 1 1 2 1 | 23 17 1 4 | 147 185 | (-) 36211 | -0.011810 |
| 1 1 2 1 | 26 17 1 4 | 150 185 | (-) 36214 | -0.007162 |
| 1 1 2 1 | 29 17 1 4 | 153 185 | (-) 36217 | -0.011061 |
| 1 1 2 1 | 32 17 1 4 | 156 185 | (-) 36220 | 0.009752 |
| 1 1 2 1 | 34 17 1 4 | 158 185 | (-) 36222 | -0.006705 |
| 1 1 2 1 | 38 17 1 4 | 162 185 | (-) 36226 | -0.007009 |
| 1 1 2 1 | 19 24 1 4 | 143 192 | (+) 37579 | 0.006824 |
| 1 1 2 1 | 11 36 1 4 | 135 204 | (+) 39923 | -0.013377 |
| 1 1 2 1 | 13 36 1 4 | 137 204 | (+) 39925 | 0.008531 |
| 4 1 3 1 | 6 14 1 4 | 186 182 | (-) 35662 | -0.006990 |
| 4 1 3 1 | 3 27 1 4 | 183 195 | (+) 38207 | 0.010918 |
| 1 3 2 3 | 53 20 1 1 | 177 275 | (-) 53881 | -0.007740 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.197305
Printed all double excitations greater than 0.006545
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 80948
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= 0.376405
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2934135841 7.9841897684
2 0.3501183412 9.5272047010
3 0.3756701970 10.2225060681
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.011855812313144
@@ 3 2 -106.955151055192303
@@ 3 3 -106.929599199330667
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9842 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0348 %
Double Excitation Contribution : 7.9652 %
||T1||/||T2|| : 3.3992
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 | 141 | | 0.755396 |
| 1 3 | 3 1 | 143 | | -0.478769 |
| 1 3 | 6 1 | 146 | | -0.202776 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 25 38 4 4 | 118 206 | 40298 | -0.059322 |
| 3 1 1 1 | 26 38 4 4 | 119 206 | 40299 | 0.064458 |
| 3 1 1 1 | 29 38 4 4 | 122 206 | 40302 | -0.065684 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9236
Printed all single excitations greater than 0.191870
Printed all double excitations greater than 0.056445
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5272 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0418 %
Double Excitation Contribution : 7.9582 %
||T1||/||T2|| : 3.4008
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.745762 |
| 3 1 | 2 4 | 95 | | -0.518892 |
| 3 1 | 3 4 | 96 | | 0.211827 |
| 3 1 | 4 4 | 97 | | -0.203395 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 26 1 3 | 8 138 | 26860 | -0.059239 |
| 1 1 3 1 | 33 25 1 3 | 173 137 | 26829 | -0.058440 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9584
Printed all single excitations greater than 0.191877
Printed all double excitations greater than 0.056421
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.2225 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4934 %
Double Excitation Contribution : 7.5066 %
||T1||/||T2|| : 3.5102
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 | 142 | | 0.798580 |
| 1 3 | 4 1 | 144 | | -0.369446 |
| 1 3 | 7 1 | 147 | | 0.246453 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 12 40 1 4 | 12 208 | 40584 | -0.063802 |
| 3 1 1 1 | 13 40 1 4 | 13 208 | 40585 | 0.060423 |
| 3 1 1 1 | 16 40 1 4 | 16 208 | 40588 | -0.070528 |
| 1 1 3 1 | 37 39 1 4 | 177 207 | 40553 | -0.055424 |
| 1 1 3 1 | 41 39 1 4 | 181 207 | 40557 | -0.059100 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9242
Printed all single excitations greater than 0.192347
Printed all double excitations greater than 0.054797
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= 0.375670
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.293412 7.984154
2 0.350117 9.527160
3 0.375669 10.222461
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -106.929600862587776
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9842 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0348 %
Double Excitation Contribution : 7.9652 %
||T1||/||T2|| : 3.3992
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 | 141 | | 0.755396 |
| 1 3 | 3 1 | 143 | | -0.478769 |
| 1 3 | 6 1 | 146 | | -0.202776 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 25 38 4 4 | 118 206 | 40298 | -0.059322 |
| 3 1 1 1 | 26 38 4 4 | 119 206 | 40299 | 0.064458 |
| 3 1 1 1 | 29 38 4 4 | 122 206 | 40302 | -0.065684 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9236
Printed all single excitations greater than 0.191870
Printed all double excitations greater than 0.056445
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5272 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0418 %
Double Excitation Contribution : 7.9582 %
||T1||/||T2|| : 3.4008
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.745762 |
| 3 1 | 2 4 | 95 | | -0.518892 |
| 3 1 | 3 4 | 96 | | 0.211827 |
| 3 1 | 4 4 | 97 | | -0.203395 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 26 1 3 | 8 138 | 26860 | -0.059239 |
| 1 1 3 1 | 33 25 1 3 | 173 137 | 26829 | -0.058440 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9584
Printed all single excitations greater than 0.191877
Printed all double excitations greater than 0.056421
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.2225 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4934 %
Double Excitation Contribution : 7.5066 %
||T1||/||T2|| : 3.5102
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 | 142 | | 0.798580 |
| 1 3 | 4 1 | 144 | | -0.369446 |
| 1 3 | 7 1 | 147 | | 0.246453 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 12 40 1 4 | 12 208 | 40584 | -0.063802 |
| 3 1 1 1 | 13 40 1 4 | 13 208 | 40585 | 0.060423 |
| 3 1 1 1 | 16 40 1 4 | 16 208 | 40588 | -0.070528 |
| 1 1 3 1 | 37 39 1 4 | 177 207 | 40553 | -0.055424 |
| 1 1 3 1 | 41 39 1 4 | 181 207 | 40557 | -0.059100 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9242
Printed all single excitations greater than 0.192347
Printed all double excitations greater than 0.054797
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= 0.350117
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.293420 7.984360
2 0.350144 9.527893
Converged root to diff. -0.000027 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -106.955125765638783
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9844 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0973 %
Double Excitation Contribution : 7.9027 %
||T1||/||T2|| : 3.4138
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 | 141 | | 0.755672 |
| 1 3 | 3 1 | 143 | | -0.478924 |
| 1 3 | 6 1 | 146 | | -0.202821 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 25 38 4 4 | 118 206 | 40298 | -0.058982 |
| 3 1 1 1 | 26 38 4 4 | 119 206 | 40299 | 0.064156 |
| 3 1 1 1 | 29 38 4 4 | 122 206 | 40302 | -0.065496 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9238
Printed all single excitations greater than 0.191935
Printed all double excitations greater than 0.056223
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 : 92.1093 %
Double Excitation Contribution : 7.8907 %
||T1||/||T2|| : 3.4166
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.746113 |
| 3 1 | 2 4 | 95 | | -0.519014 |
| 3 1 | 3 4 | 96 | | 0.211912 |
| 3 1 | 4 4 | 97 | | -0.203371 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 26 1 3 | 8 138 | 26860 | -0.059009 |
| 1 1 3 1 | 33 25 1 3 | 173 137 | 26829 | -0.058207 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9587
Printed all single excitations greater than 0.191947
Printed all double excitations greater than 0.056181
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.293420
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.293432 7.984698
Converged root to diff. -0.000012 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -107.011837142617608
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9847 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2239 %
Double Excitation Contribution : 7.7761 %
||T1||/||T2|| : 3.4438
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 | 141 | | 0.756237 |
| 1 3 | 3 1 | 143 | | -0.479216 |
| 1 3 | 6 1 | 146 | | -0.202906 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 25 38 4 4 | 118 206 | 40298 | -0.058290 |
| 3 1 1 1 | 26 38 4 4 | 119 206 | 40299 | 0.063539 |
| 3 1 1 1 | 29 38 4 4 | 122 206 | 40302 | -0.065109 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9243
Printed all single excitations greater than 0.192067
Printed all double excitations greater than 0.055771
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 161700
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= 0.373474
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2911882741 7.9236360040
2 0.3483461625 9.4789812658
3 0.3731542667 10.1540441217
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.014081122277588
@@ 3 2 -106.956923233880730
@@ 3 3 -106.932115129643350
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9236 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2485 %
Double Excitation Contribution (+/-): 0.7730 % / 1.9786 %
||T1||/||T2|| : 5.9450
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 | 141 | | 0.764237 |
| 1 3 | 2 1 | 142 | | 0.199747 |
| 1 3 | 3 1 | 143 | | -0.490298 |
| 1 3 | 6 1 | 146 | | -0.209035 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 6 26 2 4 | 37 194 | (-) 37865 | -0.007752 |
| 3 1 1 1 | 3 38 2 4 | 34 206 | (-) 40214 | 0.007449 |
| 3 1 1 1 | 4 38 2 4 | 35 206 | (-) 40215 | 0.020317 |
| 3 1 1 1 | 5 38 2 4 | 36 206 | (-) 40216 | -0.007320 |
| 3 1 1 1 | 7 38 2 4 | 38 206 | (-) 40218 | 0.012399 |
| 3 1 1 1 | 10 38 2 4 | 41 206 | (-) 40221 | 0.018170 |
| 3 1 1 1 | 13 38 2 4 | 44 206 | (-) 40224 | -0.015318 |
| 3 1 1 1 | 15 38 2 4 | 46 206 | (-) 40226 | 0.011767 |
| 3 1 1 1 | 19 38 2 4 | 50 206 | (-) 40230 | 0.010098 |
| 3 1 1 1 | 27 38 2 4 | 58 206 | (-) 40238 | -0.006965 |
| 3 1 1 1 | 23 38 3 4 | 85 206 | (-) 40265 | 0.014821 |
| 3 1 1 1 | 24 38 3 4 | 86 206 | (-) 40266 | -0.025103 |
| 3 1 1 1 | 25 38 3 4 | 87 206 | (-) 40267 | 0.026234 |
| 3 1 1 1 | 26 38 3 4 | 88 206 | (-) 40268 | -0.028250 |
| 3 1 1 1 | 29 38 3 4 | 91 206 | (-) 40271 | 0.027719 |
| 3 1 1 1 | 30 38 3 4 | 92 206 | (-) 40272 | -0.014665 |
| 3 1 1 1 | 31 38 3 4 | 93 206 | (-) 40273 | -0.007856 |
| 3 1 1 1 | 1 38 4 4 | 94 206 | (-) 40274 | -0.016359 |
| 3 1 1 1 | 4 38 4 4 | 97 206 | (-) 40277 | -0.008914 |
| 3 1 1 1 | 6 38 4 4 | 99 206 | (-) 40279 | -0.009571 |
| 3 1 1 1 | 23 38 4 4 | 116 206 | (-) 40296 | 0.015420 |
| 3 1 1 1 | 24 38 4 4 | 117 206 | (-) 40297 | -0.026477 |
| 3 1 1 1 | 25 38 4 4 | 118 206 | (-) 40298 | 0.029145 |
| 3 1 1 1 | 26 38 4 4 | 119 206 | (-) 40299 | -0.031099 |
| 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | 0.032630 |
| 3 1 1 1 | 30 38 4 4 | 123 206 | (-) 40303 | -0.017184 |
| 3 1 1 1 | 31 38 4 4 | 124 206 | (-) 40304 | -0.010248 |
| 3 1 1 1 | 12 40 1 4 | 12 208 | (-) 40584 | 0.007198 |
| 3 1 1 1 | 13 40 1 4 | 13 208 | (-) 40585 | -0.007108 |
| 3 1 1 1 | 16 40 1 4 | 16 208 | (-) 40588 | 0.008326 |
| 3 1 1 1 | 19 41 1 4 | 19 209 | (-) 40787 | -0.012109 |
| 3 1 1 1 | 22 41 1 4 | 22 209 | (-) 40790 | -0.007283 |
| 3 1 1 1 | 25 41 1 4 | 25 209 | (-) 40793 | -0.011203 |
| 3 1 1 1 | 28 41 1 4 | 28 209 | (-) 40796 | 0.009821 |
| 3 1 1 1 | 30 41 1 4 | 30 209 | (-) 40798 | -0.006741 |
| 3 1 1 1 | 3 41 2 4 | 34 209 | (-) 40802 | -0.007033 |
| 3 1 1 1 | 7 41 3 4 | 69 209 | (-) 40837 | -0.009307 |
| 3 1 1 1 | 8 41 3 4 | 70 209 | (-) 40838 | 0.016090 |
| 3 1 1 1 | 9 41 3 4 | 71 209 | (-) 40839 | -0.016099 |
| 3 1 1 1 | 10 41 3 4 | 72 209 | (-) 40840 | 0.018599 |
| 3 1 1 1 | 13 41 3 4 | 75 209 | (-) 40843 | -0.017145 |
| 3 1 1 1 | 14 41 3 4 | 76 209 | (-) 40844 | 0.010285 |
| 3 1 1 1 | 16 41 3 4 | 78 209 | (-) 40846 | 0.010553 |
| 3 1 1 1 | 7 41 4 4 | 100 209 | (-) 40868 | -0.009453 |
| 3 1 1 1 | 8 41 4 4 | 101 209 | (-) 40869 | 0.016491 |
| 3 1 1 1 | 9 41 4 4 | 102 209 | (-) 40870 | -0.017894 |
| 3 1 1 1 | 10 41 4 4 | 103 209 | (-) 40871 | 0.019924 |
| 3 1 1 1 | 13 41 4 4 | 106 209 | (-) 40874 | -0.020221 |
| 3 1 1 1 | 14 41 4 4 | 107 209 | (-) 40875 | 0.011659 |
| 3 1 1 1 | 16 41 4 4 | 109 209 | (-) 40877 | 0.013031 |
| 3 1 1 1 | 19 41 4 4 | 112 209 | (-) 40880 | 0.007292 |
| 3 1 1 1 | 21 41 4 4 | 114 209 | (-) 40882 | 0.007678 |
| 3 1 1 1 | 25 45 3 4 | 87 213 | (+) 41639 | 0.007653 |
| 3 1 1 1 | 15 48 1 4 | 15 216 | (+) 42155 | 0.006876 |
| 3 1 1 1 | 9 48 3 4 | 71 216 | (+) 42211 | -0.006777 |
| 3 1 1 1 | 24 51 2 4 | 55 219 | (+) 42783 | 0.011146 |
| 4 1 2 1 | 1 38 1 4 | 125 206 | (-) 40305 | -0.020348 |
| 4 1 2 1 | 4 38 1 4 | 128 206 | (-) 40308 | -0.011295 |
| 4 1 2 1 | 6 38 1 4 | 130 206 | (-) 40310 | -0.011838 |
| 4 1 2 1 | 8 38 1 4 | 132 206 | (-) 40312 | 0.008633 |
| 4 1 2 1 | 5 55 1 4 | 129 223 | (+) 43641 | 0.016112 |
| 4 1 2 1 | 7 55 1 4 | 131 223 | (+) 43643 | -0.009855 |
| 1 1 3 1 | 35 37 1 4 | 175 205 | (-) 40159 | 0.006861 |
| 1 1 3 1 | 36 37 1 4 | 176 205 | (-) 40160 | 0.008679 |
| 1 1 3 1 | 42 37 1 4 | 182 205 | (-) 40166 | 0.010236 |
| 1 1 3 1 | 52 37 1 4 | 192 205 | (-) 40176 | 0.007778 |
| 1 1 3 1 | 37 39 1 4 | 177 207 | (-) 40553 | 0.006718 |
| 1 1 3 1 | 41 39 1 4 | 181 207 | (-) 40557 | 0.007277 |
| 1 1 3 1 | 4 45 1 4 | 144 213 | (-) 41696 | 0.007015 |
| 1 1 3 1 | 6 45 1 4 | 146 213 | (-) 41698 | 0.008619 |
| 1 1 3 1 | 9 45 1 4 | 149 213 | (-) 41701 | -0.006707 |
| 1 1 3 1 | 36 45 1 4 | 176 213 | (-) 41728 | -0.006940 |
| 1 1 3 1 | 37 45 1 4 | 177 213 | (-) 41729 | 0.008541 |
| 1 1 3 1 | 40 45 1 4 | 180 213 | (-) 41732 | -0.007959 |
| 1 1 3 1 | 37 46 1 4 | 177 214 | (+) 41925 | 0.018028 |
| 1 1 3 1 | 39 46 1 4 | 179 214 | (+) 41927 | -0.010603 |
| 1 1 3 1 | 23 56 1 4 | 163 224 | (+) 43871 | 0.007664 |
| 3 2 1 2 | 7 4 1 1 | 7 228 | (+) 44499 | -0.013497 |
| 3 2 1 2 | 9 4 1 1 | 9 228 | (+) 44501 | 0.008603 |
| 1 2 3 2 | 47 6 1 1 | 187 230 | (+) 45071 | 0.009857 |
| 1 2 3 2 | 15 12 1 1 | 155 236 | (+) 46215 | 0.009011 |
| 1 2 3 2 | 1 22 1 1 | 141 246 | (-) 48161 | -0.007752 |
| 4 1 1 2 | 9 27 3 1 | 41 151 | (+) 74997 | -0.022188 |
| 4 1 1 2 | 11 27 3 1 | 43 151 | (+) 74999 | 0.013593 |
| 4 1 1 2 | 7 30 4 1 | 55 154 | (+) 75389 | -0.024825 |
| 4 1 1 2 | 9 30 4 1 | 57 154 | (+) 75391 | 0.015920 |
| 4 1 1 2 | 12 30 4 1 | 60 154 | (+) 75394 | 0.006852 |
| 4 1 1 2 | 13 35 1 1 | 13 159 | (+) 75977 | 0.024038 |
| 4 1 1 2 | 15 35 1 1 | 15 159 | (+) 75979 | -0.014559 |
| 4 1 1 2 | 7 44 4 1 | 55 168 | (+) 77153 | -0.007370 |
| 3 1 2 2 | 19 36 1 1 | 83 160 | (+) 76173 | -0.012693 |
| 3 1 2 2 | 21 36 1 1 | 85 160 | (+) 76175 | 0.008932 |
| 3 1 2 2 | 5 47 1 1 | 69 171 | (+) 77545 | -0.008047 |
| 2 1 3 2 | 2 25 1 1 | 97 149 | (+) 74801 | 0.013186 |
| 2 1 3 2 | 4 25 1 1 | 99 149 | (+) 74803 | -0.007871 |
| 2 1 3 2 | 16 28 1 1 | 111 152 | (+) 75193 | 0.023466 |
| 2 1 3 2 | 18 28 1 1 | 113 152 | (+) 75195 | -0.014011 |
| 2 1 3 2 | 2 39 1 1 | 97 163 | (+) 76565 | -0.013692 |
| 2 1 3 2 | 4 39 1 1 | 99 163 | (+) 76567 | 0.008769 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.197229
Printed all double excitations greater than 0.006635
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4790 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0421 %
Double Excitation Contribution (+/-): 0.9501 % / 2.0078 %
||T1||/||T2|| : 5.7278
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.752257 |
| 3 1 | 2 4 | 95 | | -0.539544 |
| 3 1 | 3 4 | 96 | | 0.226508 |
| 3 1 | 4 4 | 97 | | -0.221475 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 30 25 2 3 | 61 137 | (-) 26717 | 0.007436 |
| 3 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | 0.009063 |
| 3 1 1 1 | 5 25 3 3 | 67 137 | (-) 26723 | 0.007529 |
| 3 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | -0.007673 |
| 3 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | 0.010399 |
| 3 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | 0.009828 |
| 3 1 1 1 | 19 25 4 3 | 112 137 | (-) 26768 | 0.007635 |
| 3 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | 0.009902 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.024431 |
| 3 1 1 1 | 27 25 4 3 | 120 137 | (-) 26776 | 0.015705 |
| 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.023575 |
| 3 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.014217 |
| 3 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | 0.013862 |
| 3 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.024471 |
| 3 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | -0.022000 |
| 3 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | 0.027182 |
| 3 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | 0.021943 |
| 3 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | -0.027345 |
| 3 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.025533 |
| 3 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.029568 |
| 3 1 1 1 | 9 26 1 3 | 9 138 | (+) 26861 | 0.011215 |
| 3 1 1 1 | 9 26 1 3 | 9 138 | (-) 26861 | -0.013274 |
| 3 1 1 1 | 10 26 1 3 | 10 138 | (+) 26862 | 0.007249 |
| 3 1 1 1 | 10 26 1 3 | 10 138 | (-) 26862 | -0.007715 |
| 3 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | 0.014165 |
| 3 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | -0.016502 |
| 3 1 1 1 | 14 26 1 3 | 14 138 | (+) 26866 | 0.007695 |
| 3 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | -0.009035 |
| 3 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | 0.008553 |
| 3 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | -0.011109 |
| 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | -0.015976 |
| 3 1 1 1 | 14 27 1 3 | 14 139 | (-) 27062 | -0.010182 |
| 3 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.015902 |
| 3 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | 0.013451 |
| 3 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | -0.010261 |
| 3 1 1 1 | 26 27 1 3 | 26 139 | (-) 27074 | -0.009371 |
| 3 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | -0.010133 |
| 3 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | 0.017330 |
| 3 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | -0.018042 |
| 3 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | 0.019772 |
| 3 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | -0.019717 |
| 3 1 1 1 | 6 27 3 3 | 68 139 | (-) 27116 | 0.010404 |
| 3 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | 0.011542 |
| 3 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | 0.007880 |
| 3 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | -0.008460 |
| 3 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | 0.016303 |
| 3 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | 0.011239 |
| 3 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | -0.017527 |
| 3 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | -0.012555 |
| 3 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | 0.019605 |
| 3 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | 0.016731 |
| 3 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | -0.019744 |
| 3 1 1 1 | 6 27 4 3 | 99 139 | (+) 27147 | -0.008493 |
| 3 1 1 1 | 6 27 4 3 | 99 139 | (-) 27147 | 0.010505 |
| 3 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | -0.010072 |
| 3 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | 0.011640 |
| 3 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | 0.007968 |
| 3 1 1 1 | 17 30 2 3 | 48 142 | (-) 27684 | 0.007697 |
| 3 1 1 1 | 17 30 3 3 | 79 142 | (-) 27715 | 0.007365 |
| 4 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | -0.019268 |
| 4 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | 0.015917 |
| 4 1 2 1 | 8 25 1 3 | 132 137 | (-) 26788 | 0.012501 |
| 4 1 2 1 | 9 25 1 3 | 133 137 | (-) 26789 | -0.007261 |
| 4 1 2 1 | 14 25 1 3 | 138 137 | (-) 26794 | -0.008141 |
| 4 1 2 1 | 16 25 1 3 | 140 137 | (-) 26796 | -0.008709 |
| 1 1 3 1 | 27 25 1 3 | 167 137 | (-) 26823 | 0.015030 |
| 1 1 3 1 | 28 25 1 3 | 168 137 | (-) 26824 | -0.024997 |
| 1 1 3 1 | 29 25 1 3 | 169 137 | (-) 26825 | 0.027356 |
| 1 1 3 1 | 30 25 1 3 | 170 137 | (-) 26826 | -0.027459 |
| 1 1 3 1 | 33 25 1 3 | 173 137 | (-) 26829 | 0.029436 |
| 1 1 3 1 | 34 25 1 3 | 174 137 | (-) 26830 | -0.013273 |
| 1 1 3 1 | 35 25 1 3 | 175 137 | (-) 26831 | -0.007762 |
| 1 1 3 1 | 36 25 1 3 | 176 137 | (-) 26832 | -0.016430 |
| 1 1 3 1 | 39 25 1 3 | 179 137 | (-) 26835 | -0.008989 |
| 1 1 3 1 | 41 25 1 3 | 181 137 | (-) 26837 | -0.011029 |
| 1 1 3 1 | 18 26 1 3 | 158 138 | (-) 27010 | -0.007378 |
| 1 1 3 1 | 13 28 1 3 | 153 140 | (-) 27397 | 0.006918 |
| 1 1 3 1 | 17 28 1 3 | 157 140 | (-) 27401 | 0.007831 |
| 1 1 3 1 | 48 28 1 3 | 188 140 | (-) 27432 | 0.007880 |
| 4 2 1 1 | 6 8 3 4 | 38 101 | (+) 68694 | 0.014105 |
| 4 2 1 1 | 7 8 3 4 | 39 101 | (+) 68695 | -0.023179 |
| 4 2 1 1 | 8 8 3 4 | 40 101 | (+) 68696 | 0.025071 |
| 4 2 1 1 | 9 8 3 4 | 41 101 | (+) 68697 | -0.024820 |
| 4 2 1 1 | 12 8 3 4 | 44 101 | (+) 68700 | 0.025612 |
| 4 2 1 1 | 13 8 3 4 | 45 101 | (+) 68701 | -0.011606 |
| 4 2 1 1 | 14 8 3 4 | 46 101 | (+) 68702 | -0.007293 |
| 4 2 1 1 | 15 8 3 4 | 47 101 | (+) 68703 | -0.014032 |
| 4 2 1 1 | 2 8 4 4 | 50 101 | (+) 68706 | -0.007568 |
| 4 2 1 1 | 4 8 4 4 | 52 101 | (+) 68708 | -0.008351 |
| 2 2 3 1 | 13 9 1 4 | 108 102 | (+) 68890 | -0.009364 |
| 2 2 3 1 | 14 9 1 4 | 109 102 | (+) 68891 | 0.015920 |
| 2 2 3 1 | 15 9 1 4 | 110 102 | (+) 68892 | -0.016262 |
| 2 2 3 1 | 16 9 1 4 | 111 102 | (+) 68893 | 0.017878 |
| 2 2 3 1 | 19 9 1 4 | 114 102 | (+) 68896 | -0.016925 |
| 2 2 3 1 | 20 9 1 4 | 115 102 | (+) 68897 | 0.009306 |
| 2 2 3 1 | 22 9 1 4 | 117 102 | (+) 68899 | 0.009856 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.197020
Printed all double excitations greater than 0.006879
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.1540 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3479 %
Double Excitation Contribution (+/-): 0.7475 % / 1.9046 %
||T1||/||T2|| : 6.0586
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 | 141 | | -0.213037 |
| 1 3 | 2 1 | 142 | | 0.792995 |
| 1 3 | 4 1 | 144 | | -0.392598 |
| 1 3 | 7 1 | 147 | | 0.271185 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 16 40 1 4 | 16 208 | (-) 40588 | 0.034255 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9503
Printed all single excitations greater than 0.197330
Printed all double excitations greater than 0.032570
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= 0.373154
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.291185 7.923552
2 0.348343 9.478890
3 0.373151 10.153964
Converged root to diff. 0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -106.932118065108710
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9236 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2485 %
Double Excitation Contribution (+/-): 0.7730 % / 1.9786 %
||T1||/||T2|| : 5.9450
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 | 141 | | 0.764238 |
| 1 3 | 2 1 | 142 | | 0.199746 |
| 1 3 | 3 1 | 143 | | -0.490299 |
| 1 3 | 6 1 | 146 | | -0.209036 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 6 26 2 4 | 37 194 | (-) 37865 | -0.007752 |
| 3 1 1 1 | 3 38 2 4 | 34 206 | (-) 40214 | 0.007449 |
| 3 1 1 1 | 4 38 2 4 | 35 206 | (-) 40215 | 0.020317 |
| 3 1 1 1 | 5 38 2 4 | 36 206 | (-) 40216 | -0.007320 |
| 3 1 1 1 | 7 38 2 4 | 38 206 | (-) 40218 | 0.012399 |
| 3 1 1 1 | 10 38 2 4 | 41 206 | (-) 40221 | 0.018170 |
| 3 1 1 1 | 13 38 2 4 | 44 206 | (-) 40224 | -0.015318 |
| 3 1 1 1 | 15 38 2 4 | 46 206 | (-) 40226 | 0.011767 |
| 3 1 1 1 | 19 38 2 4 | 50 206 | (-) 40230 | 0.010098 |
| 3 1 1 1 | 27 38 2 4 | 58 206 | (-) 40238 | -0.006965 |
| 3 1 1 1 | 23 38 3 4 | 85 206 | (-) 40265 | 0.014821 |
| 3 1 1 1 | 24 38 3 4 | 86 206 | (-) 40266 | -0.025103 |
| 3 1 1 1 | 25 38 3 4 | 87 206 | (-) 40267 | 0.026234 |
| 3 1 1 1 | 26 38 3 4 | 88 206 | (-) 40268 | -0.028250 |
| 3 1 1 1 | 29 38 3 4 | 91 206 | (-) 40271 | 0.027720 |
| 3 1 1 1 | 30 38 3 4 | 92 206 | (-) 40272 | -0.014665 |
| 3 1 1 1 | 31 38 3 4 | 93 206 | (-) 40273 | -0.007856 |
| 3 1 1 1 | 1 38 4 4 | 94 206 | (-) 40274 | -0.016359 |
| 3 1 1 1 | 4 38 4 4 | 97 206 | (-) 40277 | -0.008914 |
| 3 1 1 1 | 6 38 4 4 | 99 206 | (-) 40279 | -0.009571 |
| 3 1 1 1 | 23 38 4 4 | 116 206 | (-) 40296 | 0.015420 |
| 3 1 1 1 | 24 38 4 4 | 117 206 | (-) 40297 | -0.026477 |
| 3 1 1 1 | 25 38 4 4 | 118 206 | (-) 40298 | 0.029145 |
| 3 1 1 1 | 26 38 4 4 | 119 206 | (-) 40299 | -0.031099 |
| 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | 0.032630 |
| 3 1 1 1 | 30 38 4 4 | 123 206 | (-) 40303 | -0.017184 |
| 3 1 1 1 | 31 38 4 4 | 124 206 | (-) 40304 | -0.010248 |
| 3 1 1 1 | 12 40 1 4 | 12 208 | (-) 40584 | 0.007198 |
| 3 1 1 1 | 13 40 1 4 | 13 208 | (-) 40585 | -0.007108 |
| 3 1 1 1 | 16 40 1 4 | 16 208 | (-) 40588 | 0.008326 |
| 3 1 1 1 | 19 41 1 4 | 19 209 | (-) 40787 | -0.012109 |
| 3 1 1 1 | 22 41 1 4 | 22 209 | (-) 40790 | -0.007283 |
| 3 1 1 1 | 25 41 1 4 | 25 209 | (-) 40793 | -0.011203 |
| 3 1 1 1 | 28 41 1 4 | 28 209 | (-) 40796 | 0.009821 |
| 3 1 1 1 | 30 41 1 4 | 30 209 | (-) 40798 | -0.006741 |
| 3 1 1 1 | 3 41 2 4 | 34 209 | (-) 40802 | -0.007033 |
| 3 1 1 1 | 7 41 3 4 | 69 209 | (-) 40837 | -0.009307 |
| 3 1 1 1 | 8 41 3 4 | 70 209 | (-) 40838 | 0.016090 |
| 3 1 1 1 | 9 41 3 4 | 71 209 | (-) 40839 | -0.016099 |
| 3 1 1 1 | 10 41 3 4 | 72 209 | (-) 40840 | 0.018599 |
| 3 1 1 1 | 13 41 3 4 | 75 209 | (-) 40843 | -0.017145 |
| 3 1 1 1 | 14 41 3 4 | 76 209 | (-) 40844 | 0.010285 |
| 3 1 1 1 | 16 41 3 4 | 78 209 | (-) 40846 | 0.010553 |
| 3 1 1 1 | 7 41 4 4 | 100 209 | (-) 40868 | -0.009453 |
| 3 1 1 1 | 8 41 4 4 | 101 209 | (-) 40869 | 0.016491 |
| 3 1 1 1 | 9 41 4 4 | 102 209 | (-) 40870 | -0.017894 |
| 3 1 1 1 | 10 41 4 4 | 103 209 | (-) 40871 | 0.019924 |
| 3 1 1 1 | 13 41 4 4 | 106 209 | (-) 40874 | -0.020221 |
| 3 1 1 1 | 14 41 4 4 | 107 209 | (-) 40875 | 0.011659 |
| 3 1 1 1 | 16 41 4 4 | 109 209 | (-) 40877 | 0.013031 |
| 3 1 1 1 | 19 41 4 4 | 112 209 | (-) 40880 | 0.007292 |
| 3 1 1 1 | 21 41 4 4 | 114 209 | (-) 40882 | 0.007678 |
| 3 1 1 1 | 25 45 3 4 | 87 213 | (+) 41639 | 0.007653 |
| 3 1 1 1 | 15 48 1 4 | 15 216 | (+) 42155 | 0.006876 |
| 3 1 1 1 | 9 48 3 4 | 71 216 | (+) 42211 | -0.006777 |
| 3 1 1 1 | 24 51 2 4 | 55 219 | (+) 42783 | 0.011146 |
| 4 1 2 1 | 1 38 1 4 | 125 206 | (-) 40305 | -0.020348 |
| 4 1 2 1 | 4 38 1 4 | 128 206 | (-) 40308 | -0.011295 |
| 4 1 2 1 | 6 38 1 4 | 130 206 | (-) 40310 | -0.011838 |
| 4 1 2 1 | 8 38 1 4 | 132 206 | (-) 40312 | 0.008633 |
| 4 1 2 1 | 5 55 1 4 | 129 223 | (+) 43641 | 0.016112 |
| 4 1 2 1 | 7 55 1 4 | 131 223 | (+) 43643 | -0.009855 |
| 1 1 3 1 | 35 37 1 4 | 175 205 | (-) 40159 | 0.006861 |
| 1 1 3 1 | 36 37 1 4 | 176 205 | (-) 40160 | 0.008679 |
| 1 1 3 1 | 42 37 1 4 | 182 205 | (-) 40166 | 0.010236 |
| 1 1 3 1 | 52 37 1 4 | 192 205 | (-) 40176 | 0.007778 |
| 1 1 3 1 | 37 39 1 4 | 177 207 | (-) 40553 | 0.006718 |
| 1 1 3 1 | 41 39 1 4 | 181 207 | (-) 40557 | 0.007277 |
| 1 1 3 1 | 4 45 1 4 | 144 213 | (-) 41696 | 0.007015 |
| 1 1 3 1 | 6 45 1 4 | 146 213 | (-) 41698 | 0.008619 |
| 1 1 3 1 | 9 45 1 4 | 149 213 | (-) 41701 | -0.006707 |
| 1 1 3 1 | 36 45 1 4 | 176 213 | (-) 41728 | -0.006940 |
| 1 1 3 1 | 37 45 1 4 | 177 213 | (-) 41729 | 0.008541 |
| 1 1 3 1 | 40 45 1 4 | 180 213 | (-) 41732 | -0.007959 |
| 1 1 3 1 | 37 46 1 4 | 177 214 | (+) 41925 | 0.018028 |
| 1 1 3 1 | 39 46 1 4 | 179 214 | (+) 41927 | -0.010603 |
| 1 1 3 1 | 23 56 1 4 | 163 224 | (+) 43871 | 0.007664 |
| 3 2 1 2 | 7 4 1 1 | 7 228 | (+) 44499 | -0.013497 |
| 3 2 1 2 | 9 4 1 1 | 9 228 | (+) 44501 | 0.008603 |
| 1 2 3 2 | 47 6 1 1 | 187 230 | (+) 45071 | 0.009857 |
| 1 2 3 2 | 15 12 1 1 | 155 236 | (+) 46215 | 0.009011 |
| 1 2 3 2 | 1 22 1 1 | 141 246 | (-) 48161 | -0.007752 |
| 4 1 1 2 | 9 27 3 1 | 41 151 | (+) 74997 | -0.022188 |
| 4 1 1 2 | 11 27 3 1 | 43 151 | (+) 74999 | 0.013593 |
| 4 1 1 2 | 7 30 4 1 | 55 154 | (+) 75389 | -0.024825 |
| 4 1 1 2 | 9 30 4 1 | 57 154 | (+) 75391 | 0.015920 |
| 4 1 1 2 | 12 30 4 1 | 60 154 | (+) 75394 | 0.006852 |
| 4 1 1 2 | 13 35 1 1 | 13 159 | (+) 75977 | 0.024038 |
| 4 1 1 2 | 15 35 1 1 | 15 159 | (+) 75979 | -0.014559 |
| 4 1 1 2 | 7 44 4 1 | 55 168 | (+) 77153 | -0.007370 |
| 3 1 2 2 | 19 36 1 1 | 83 160 | (+) 76173 | -0.012693 |
| 3 1 2 2 | 21 36 1 1 | 85 160 | (+) 76175 | 0.008932 |
| 3 1 2 2 | 5 47 1 1 | 69 171 | (+) 77545 | -0.008047 |
| 2 1 3 2 | 2 25 1 1 | 97 149 | (+) 74801 | 0.013186 |
| 2 1 3 2 | 4 25 1 1 | 99 149 | (+) 74803 | -0.007871 |
| 2 1 3 2 | 16 28 1 1 | 111 152 | (+) 75193 | 0.023466 |
| 2 1 3 2 | 18 28 1 1 | 113 152 | (+) 75195 | -0.014011 |
| 2 1 3 2 | 2 39 1 1 | 97 163 | (+) 76565 | -0.013692 |
| 2 1 3 2 | 4 39 1 1 | 99 163 | (+) 76567 | 0.008770 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.197229
Printed all double excitations greater than 0.006635
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4789 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0421 %
Double Excitation Contribution (+/-): 0.9501 % / 2.0078 %
||T1||/||T2|| : 5.7278
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.752257 |
| 3 1 | 2 4 | 95 | | -0.539544 |
| 3 1 | 3 4 | 96 | | 0.226508 |
| 3 1 | 4 4 | 97 | | -0.221475 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 30 25 2 3 | 61 137 | (-) 26717 | 0.007436 |
| 3 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | 0.009063 |
| 3 1 1 1 | 5 25 3 3 | 67 137 | (-) 26723 | 0.007529 |
| 3 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | -0.007673 |
| 3 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | 0.010399 |
| 3 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | 0.009828 |
| 3 1 1 1 | 19 25 4 3 | 112 137 | (-) 26768 | 0.007635 |
| 3 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | 0.009902 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.024431 |
| 3 1 1 1 | 27 25 4 3 | 120 137 | (-) 26776 | 0.015705 |
| 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.023575 |
| 3 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.014217 |
| 3 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | 0.013862 |
| 3 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.024471 |
| 3 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | -0.022000 |
| 3 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | 0.027182 |
| 3 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | 0.021943 |
| 3 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | -0.027345 |
| 3 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.025533 |
| 3 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.029568 |
| 3 1 1 1 | 9 26 1 3 | 9 138 | (+) 26861 | 0.011215 |
| 3 1 1 1 | 9 26 1 3 | 9 138 | (-) 26861 | -0.013274 |
| 3 1 1 1 | 10 26 1 3 | 10 138 | (+) 26862 | 0.007249 |
| 3 1 1 1 | 10 26 1 3 | 10 138 | (-) 26862 | -0.007715 |
| 3 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | 0.014165 |
| 3 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | -0.016502 |
| 3 1 1 1 | 14 26 1 3 | 14 138 | (+) 26866 | 0.007695 |
| 3 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | -0.009035 |
| 3 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | 0.008553 |
| 3 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | -0.011109 |
| 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | -0.015976 |
| 3 1 1 1 | 14 27 1 3 | 14 139 | (-) 27062 | -0.010182 |
| 3 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.015902 |
| 3 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | 0.013451 |
| 3 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | -0.010261 |
| 3 1 1 1 | 26 27 1 3 | 26 139 | (-) 27074 | -0.009371 |
| 3 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | -0.010133 |
| 3 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | 0.017330 |
| 3 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | -0.018042 |
| 3 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | 0.019772 |
| 3 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | -0.019717 |
| 3 1 1 1 | 6 27 3 3 | 68 139 | (-) 27116 | 0.010404 |
| 3 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | 0.011542 |
| 3 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | 0.007880 |
| 3 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | -0.008460 |
| 3 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | 0.016303 |
| 3 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | 0.011239 |
| 3 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | -0.017527 |
| 3 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | -0.012555 |
| 3 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | 0.019605 |
| 3 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | 0.016731 |
| 3 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | -0.019744 |
| 3 1 1 1 | 6 27 4 3 | 99 139 | (+) 27147 | -0.008493 |
| 3 1 1 1 | 6 27 4 3 | 99 139 | (-) 27147 | 0.010505 |
| 3 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | -0.010072 |
| 3 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | 0.011640 |
| 3 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | 0.007968 |
| 3 1 1 1 | 17 30 2 3 | 48 142 | (-) 27684 | 0.007697 |
| 3 1 1 1 | 17 30 3 3 | 79 142 | (-) 27715 | 0.007365 |
| 4 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | -0.019268 |
| 4 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | 0.015917 |
| 4 1 2 1 | 8 25 1 3 | 132 137 | (-) 26788 | 0.012501 |
| 4 1 2 1 | 9 25 1 3 | 133 137 | (-) 26789 | -0.007261 |
| 4 1 2 1 | 14 25 1 3 | 138 137 | (-) 26794 | -0.008141 |
| 4 1 2 1 | 16 25 1 3 | 140 137 | (-) 26796 | -0.008709 |
| 1 1 3 1 | 27 25 1 3 | 167 137 | (-) 26823 | 0.015030 |
| 1 1 3 1 | 28 25 1 3 | 168 137 | (-) 26824 | -0.024997 |
| 1 1 3 1 | 29 25 1 3 | 169 137 | (-) 26825 | 0.027356 |
| 1 1 3 1 | 30 25 1 3 | 170 137 | (-) 26826 | -0.027459 |
| 1 1 3 1 | 33 25 1 3 | 173 137 | (-) 26829 | 0.029436 |
| 1 1 3 1 | 34 25 1 3 | 174 137 | (-) 26830 | -0.013273 |
| 1 1 3 1 | 35 25 1 3 | 175 137 | (-) 26831 | -0.007762 |
| 1 1 3 1 | 36 25 1 3 | 176 137 | (-) 26832 | -0.016430 |
| 1 1 3 1 | 39 25 1 3 | 179 137 | (-) 26835 | -0.008989 |
| 1 1 3 1 | 41 25 1 3 | 181 137 | (-) 26837 | -0.011029 |
| 1 1 3 1 | 18 26 1 3 | 158 138 | (-) 27010 | -0.007378 |
| 1 1 3 1 | 13 28 1 3 | 153 140 | (-) 27397 | 0.006918 |
| 1 1 3 1 | 17 28 1 3 | 157 140 | (-) 27401 | 0.007831 |
| 1 1 3 1 | 48 28 1 3 | 188 140 | (-) 27432 | 0.007880 |
| 4 2 1 1 | 6 8 3 4 | 38 101 | (+) 68694 | 0.014105 |
| 4 2 1 1 | 7 8 3 4 | 39 101 | (+) 68695 | -0.023179 |
| 4 2 1 1 | 8 8 3 4 | 40 101 | (+) 68696 | 0.025071 |
| 4 2 1 1 | 9 8 3 4 | 41 101 | (+) 68697 | -0.024820 |
| 4 2 1 1 | 12 8 3 4 | 44 101 | (+) 68700 | 0.025612 |
| 4 2 1 1 | 13 8 3 4 | 45 101 | (+) 68701 | -0.011606 |
| 4 2 1 1 | 14 8 3 4 | 46 101 | (+) 68702 | -0.007293 |
| 4 2 1 1 | 15 8 3 4 | 47 101 | (+) 68703 | -0.014032 |
| 4 2 1 1 | 2 8 4 4 | 50 101 | (+) 68706 | -0.007568 |
| 4 2 1 1 | 4 8 4 4 | 52 101 | (+) 68708 | -0.008351 |
| 2 2 3 1 | 13 9 1 4 | 108 102 | (+) 68890 | -0.009364 |
| 2 2 3 1 | 14 9 1 4 | 109 102 | (+) 68891 | 0.015920 |
| 2 2 3 1 | 15 9 1 4 | 110 102 | (+) 68892 | -0.016262 |
| 2 2 3 1 | 16 9 1 4 | 111 102 | (+) 68893 | 0.017878 |
| 2 2 3 1 | 19 9 1 4 | 114 102 | (+) 68896 | -0.016925 |
| 2 2 3 1 | 20 9 1 4 | 115 102 | (+) 68897 | 0.009306 |
| 2 2 3 1 | 22 9 1 4 | 117 102 | (+) 68899 | 0.009856 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.197020
Printed all double excitations greater than 0.006879
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.1540 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3479 %
Double Excitation Contribution (+/-): 0.7475 % / 1.9046 %
||T1||/||T2|| : 6.0586
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 | 141 | | -0.213035 |
| 1 3 | 2 1 | 142 | | 0.792996 |
| 1 3 | 4 1 | 144 | | -0.392598 |
| 1 3 | 7 1 | 147 | | 0.271185 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 16 40 1 4 | 16 208 | (-) 40588 | 0.034255 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9503
Printed all single excitations greater than 0.197330
Printed all double excitations greater than 0.032570
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= 0.348343
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.291180 7.923413
2 0.348360 9.479354
Converged root to diff. -0.000017 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -106.956909550657230
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9234 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2721 %
Double Excitation Contribution (+/-): 0.7649 % / 1.9630 %
||T1||/||T2|| : 5.9715
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 | 141 | | 0.764345 |
| 1 3 | 2 1 | 142 | | 0.199776 |
| 1 3 | 3 1 | 143 | | -0.490356 |
| 1 3 | 6 1 | 146 | | -0.209041 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 6 26 2 4 | 37 194 | (-) 37865 | -0.007749 |
| 3 1 1 1 | 3 38 2 4 | 34 206 | (-) 40214 | 0.007386 |
| 3 1 1 1 | 4 38 2 4 | 35 206 | (-) 40215 | 0.020152 |
| 3 1 1 1 | 5 38 2 4 | 36 206 | (-) 40216 | -0.007275 |
| 3 1 1 1 | 7 38 2 4 | 38 206 | (-) 40218 | 0.012329 |
| 3 1 1 1 | 10 38 2 4 | 41 206 | (-) 40221 | 0.018092 |
| 3 1 1 1 | 13 38 2 4 | 44 206 | (-) 40224 | -0.015281 |
| 3 1 1 1 | 15 38 2 4 | 46 206 | (-) 40226 | 0.011745 |
| 3 1 1 1 | 19 38 2 4 | 50 206 | (-) 40230 | 0.010087 |
| 3 1 1 1 | 27 38 2 4 | 58 206 | (-) 40238 | -0.006974 |
| 3 1 1 1 | 23 38 3 4 | 85 206 | (-) 40265 | 0.014679 |
| 3 1 1 1 | 24 38 3 4 | 86 206 | (-) 40266 | -0.024898 |
| 3 1 1 1 | 25 38 3 4 | 87 206 | (-) 40267 | 0.026046 |
| 3 1 1 1 | 26 38 3 4 | 88 206 | (-) 40268 | -0.028082 |
| 3 1 1 1 | 29 38 3 4 | 91 206 | (-) 40271 | 0.027616 |
| 3 1 1 1 | 30 38 3 4 | 92 206 | (-) 40272 | -0.014613 |
| 3 1 1 1 | 31 38 3 4 | 93 206 | (-) 40273 | -0.007846 |
| 3 1 1 1 | 1 38 4 4 | 94 206 | (-) 40274 | -0.016337 |
| 3 1 1 1 | 4 38 4 4 | 97 206 | (-) 40277 | -0.008910 |
| 3 1 1 1 | 6 38 4 4 | 99 206 | (-) 40279 | -0.009572 |
| 3 1 1 1 | 23 38 4 4 | 116 206 | (-) 40296 | 0.015298 |
| 3 1 1 1 | 24 38 4 4 | 117 206 | (-) 40297 | -0.026297 |
| 3 1 1 1 | 25 38 4 4 | 118 206 | (-) 40298 | 0.028978 |
| 3 1 1 1 | 26 38 4 4 | 119 206 | (-) 40299 | -0.030948 |
| 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | 0.032534 |
| 3 1 1 1 | 30 38 4 4 | 123 206 | (-) 40303 | -0.017135 |
| 3 1 1 1 | 31 38 4 4 | 124 206 | (-) 40304 | -0.010235 |
| 3 1 1 1 | 12 40 1 4 | 12 208 | (-) 40584 | 0.007160 |
| 3 1 1 1 | 13 40 1 4 | 13 208 | (-) 40585 | -0.007076 |
| 3 1 1 1 | 16 40 1 4 | 16 208 | (-) 40588 | 0.008304 |
| 3 1 1 1 | 19 41 1 4 | 19 209 | (-) 40787 | -0.012015 |
| 3 1 1 1 | 22 41 1 4 | 22 209 | (-) 40790 | -0.007243 |
| 3 1 1 1 | 25 41 1 4 | 25 209 | (-) 40793 | -0.011158 |
| 3 1 1 1 | 28 41 1 4 | 28 209 | (-) 40796 | 0.009798 |
| 3 1 1 1 | 30 41 1 4 | 30 209 | (-) 40798 | -0.006729 |
| 3 1 1 1 | 3 41 2 4 | 34 209 | (-) 40802 | -0.007024 |
| 3 1 1 1 | 7 41 3 4 | 69 209 | (-) 40837 | -0.009224 |
| 3 1 1 1 | 8 41 3 4 | 70 209 | (-) 40838 | 0.015969 |
| 3 1 1 1 | 9 41 3 4 | 71 209 | (-) 40839 | -0.015990 |
| 3 1 1 1 | 10 41 3 4 | 72 209 | (-) 40840 | 0.018499 |
| 3 1 1 1 | 13 41 3 4 | 75 209 | (-) 40843 | -0.017084 |
| 3 1 1 1 | 14 41 3 4 | 76 209 | (-) 40844 | 0.010252 |
| 3 1 1 1 | 16 41 3 4 | 78 209 | (-) 40846 | 0.010538 |
| 3 1 1 1 | 7 41 4 4 | 100 209 | (-) 40868 | -0.009381 |
| 3 1 1 1 | 8 41 4 4 | 101 209 | (-) 40869 | 0.016383 |
| 3 1 1 1 | 9 41 4 4 | 102 209 | (-) 40870 | -0.017794 |
| 3 1 1 1 | 10 41 4 4 | 103 209 | (-) 40871 | 0.019833 |
| 3 1 1 1 | 13 41 4 4 | 106 209 | (-) 40874 | -0.020164 |
| 3 1 1 1 | 14 41 4 4 | 107 209 | (-) 40875 | 0.011629 |
| 3 1 1 1 | 16 41 4 4 | 109 209 | (-) 40877 | 0.013016 |
| 3 1 1 1 | 19 41 4 4 | 112 209 | (-) 40880 | 0.007289 |
| 3 1 1 1 | 21 41 4 4 | 114 209 | (-) 40882 | 0.007677 |
| 3 1 1 1 | 25 45 3 4 | 87 213 | (+) 41639 | 0.007576 |
| 3 1 1 1 | 15 48 1 4 | 15 216 | (+) 42155 | 0.006859 |
| 3 1 1 1 | 9 48 3 4 | 71 216 | (+) 42211 | -0.006730 |
| 3 1 1 1 | 24 51 2 4 | 55 219 | (+) 42783 | 0.011073 |
| 4 1 2 1 | 1 38 1 4 | 125 206 | (-) 40305 | -0.020325 |
| 4 1 2 1 | 4 38 1 4 | 128 206 | (-) 40308 | -0.011290 |
| 4 1 2 1 | 6 38 1 4 | 130 206 | (-) 40310 | -0.011839 |
| 4 1 2 1 | 8 38 1 4 | 132 206 | (-) 40312 | 0.008642 |
| 4 1 2 1 | 5 55 1 4 | 129 223 | (+) 43641 | 0.016033 |
| 4 1 2 1 | 7 55 1 4 | 131 223 | (+) 43643 | -0.009808 |
| 1 1 3 1 | 35 37 1 4 | 175 205 | (-) 40159 | 0.006844 |
| 1 1 3 1 | 36 37 1 4 | 176 205 | (-) 40160 | 0.008663 |
| 1 1 3 1 | 42 37 1 4 | 182 205 | (-) 40166 | 0.010227 |
| 1 1 3 1 | 52 37 1 4 | 192 205 | (-) 40176 | 0.007783 |
| 1 1 3 1 | 37 39 1 4 | 177 207 | (-) 40553 | 0.006677 |
| 1 1 3 1 | 41 39 1 4 | 181 207 | (-) 40557 | 0.007253 |
| 1 1 3 1 | 26 40 1 4 | 166 208 | (-) 40738 | -0.006618 |
| 1 1 3 1 | 4 45 1 4 | 144 213 | (-) 41696 | 0.006968 |
| 1 1 3 1 | 6 45 1 4 | 146 213 | (-) 41698 | 0.008581 |
| 1 1 3 1 | 9 45 1 4 | 149 213 | (-) 41701 | -0.006685 |
| 1 1 3 1 | 36 45 1 4 | 176 213 | (-) 41728 | -0.006902 |
| 1 1 3 1 | 37 45 1 4 | 177 213 | (-) 41729 | 0.008504 |
| 1 1 3 1 | 40 45 1 4 | 180 213 | (-) 41732 | -0.007937 |
| 1 1 3 1 | 37 46 1 4 | 177 214 | (+) 41925 | 0.017863 |
| 1 1 3 1 | 39 46 1 4 | 179 214 | (+) 41927 | -0.010510 |
| 1 1 3 1 | 23 56 1 4 | 163 224 | (+) 43871 | 0.007655 |
| 3 2 1 2 | 7 4 1 1 | 7 228 | (+) 44499 | -0.013459 |
| 3 2 1 2 | 9 4 1 1 | 9 228 | (+) 44501 | 0.008579 |
| 1 2 3 2 | 47 6 1 1 | 187 230 | (+) 45071 | 0.009836 |
| 1 2 3 2 | 15 12 1 1 | 155 236 | (+) 46215 | 0.009000 |
| 1 2 3 2 | 1 22 1 1 | 141 246 | (-) 48161 | -0.007749 |
| 4 1 1 2 | 9 27 3 1 | 41 151 | (+) 74997 | -0.021975 |
| 4 1 1 2 | 11 27 3 1 | 43 151 | (+) 74999 | 0.013470 |
| 4 1 1 2 | 7 30 4 1 | 55 154 | (+) 75389 | -0.024653 |
| 4 1 1 2 | 9 30 4 1 | 57 154 | (+) 75391 | 0.015817 |
| 4 1 1 2 | 12 30 4 1 | 60 154 | (+) 75394 | 0.006812 |
| 4 1 1 2 | 13 35 1 1 | 13 159 | (+) 75977 | 0.023933 |
| 4 1 1 2 | 15 35 1 1 | 15 159 | (+) 75979 | -0.014498 |
| 4 1 1 2 | 7 44 4 1 | 55 168 | (+) 77153 | -0.007366 |
| 3 1 2 2 | 19 36 1 1 | 83 160 | (+) 76173 | -0.012642 |
| 3 1 2 2 | 21 36 1 1 | 85 160 | (+) 76175 | 0.008898 |
| 3 1 2 2 | 5 47 1 1 | 69 171 | (+) 77545 | -0.008049 |
| 2 1 3 2 | 2 25 1 1 | 97 149 | (+) 74801 | 0.013040 |
| 2 1 3 2 | 4 25 1 1 | 99 149 | (+) 74803 | -0.007788 |
| 2 1 3 2 | 16 28 1 1 | 111 152 | (+) 75193 | 0.023272 |
| 2 1 3 2 | 18 28 1 1 | 113 152 | (+) 75195 | -0.013902 |
| 2 1 3 2 | 2 39 1 1 | 97 163 | (+) 76565 | -0.013671 |
| 2 1 3 2 | 4 39 1 1 | 99 163 | (+) 76567 | 0.008756 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.197253
Printed all double excitations greater than 0.006607
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4794 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0695 %
Double Excitation Contribution (+/-): 0.9399 % / 1.9906 %
||T1||/||T2|| : 5.7553
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.752418 |
| 3 1 | 2 4 | 95 | | -0.539597 |
| 3 1 | 3 4 | 96 | | 0.226531 |
| 3 1 | 4 4 | 97 | | -0.221409 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 30 25 2 3 | 61 137 | (-) 26717 | 0.007417 |
| 3 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | 0.009045 |
| 3 1 1 1 | 5 25 3 3 | 67 137 | (-) 26723 | 0.007520 |
| 3 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | -0.007665 |
| 3 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | 0.010390 |
| 3 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | 0.009832 |
| 3 1 1 1 | 19 25 4 3 | 112 137 | (-) 26768 | 0.007560 |
| 3 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | 0.009829 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.024259 |
| 3 1 1 1 | 27 25 4 3 | 120 137 | (-) 26776 | 0.015631 |
| 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.023486 |
| 3 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.014059 |
| 3 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | 0.013722 |
| 3 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.024247 |
| 3 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | -0.021809 |
| 3 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | 0.026977 |
| 3 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | 0.021780 |
| 3 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | -0.027164 |
| 3 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.025415 |
| 3 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.029450 |
| 3 1 1 1 | 9 26 1 3 | 9 138 | (+) 26861 | 0.011166 |
| 3 1 1 1 | 9 26 1 3 | 9 138 | (-) 26861 | -0.013221 |
| 3 1 1 1 | 10 26 1 3 | 10 138 | (+) 26862 | 0.007235 |
| 3 1 1 1 | 10 26 1 3 | 10 138 | (-) 26862 | -0.007704 |
| 3 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | 0.014143 |
| 3 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | -0.016479 |
| 3 1 1 1 | 14 26 1 3 | 14 138 | (+) 26866 | 0.007692 |
| 3 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | -0.009031 |
| 3 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | 0.008555 |
| 3 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | -0.011108 |
| 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | -0.015875 |
| 3 1 1 1 | 14 27 1 3 | 14 139 | (-) 27062 | -0.010138 |
| 3 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.015849 |
| 3 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | 0.013424 |
| 3 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | -0.010246 |
| 3 1 1 1 | 26 27 1 3 | 26 139 | (-) 27074 | -0.009360 |
| 3 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | -0.010045 |
| 3 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | 0.017200 |
| 3 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | -0.017922 |
| 3 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | 0.019662 |
| 3 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | -0.019647 |
| 3 1 1 1 | 6 27 3 3 | 68 139 | (-) 27116 | 0.010367 |
| 3 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | 0.011527 |
| 3 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | 0.007878 |
| 3 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | -0.008368 |
| 3 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | 0.016175 |
| 3 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | 0.011151 |
| 3 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | -0.017411 |
| 3 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | -0.012476 |
| 3 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | 0.019498 |
| 3 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | 0.016659 |
| 3 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | -0.019674 |
| 3 1 1 1 | 6 27 4 3 | 99 139 | (+) 27147 | -0.008460 |
| 3 1 1 1 | 6 27 4 3 | 99 139 | (-) 27147 | 0.010467 |
| 3 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | -0.010054 |
| 3 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | 0.011623 |
| 3 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | 0.007965 |
| 3 1 1 1 | 17 30 2 3 | 48 142 | (-) 27684 | 0.007669 |
| 3 1 1 1 | 17 30 3 3 | 79 142 | (-) 27715 | 0.007341 |
| 4 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | -0.019225 |
| 4 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | 0.015893 |
| 4 1 2 1 | 8 25 1 3 | 132 137 | (-) 26788 | 0.012489 |
| 4 1 2 1 | 9 25 1 3 | 133 137 | (-) 26789 | -0.007254 |
| 4 1 2 1 | 14 25 1 3 | 138 137 | (-) 26794 | -0.008146 |
| 4 1 2 1 | 16 25 1 3 | 140 137 | (-) 26796 | -0.008719 |
| 1 1 3 1 | 27 25 1 3 | 167 137 | (-) 26823 | 0.014875 |
| 1 1 3 1 | 28 25 1 3 | 168 137 | (-) 26824 | -0.024772 |
| 1 1 3 1 | 29 25 1 3 | 169 137 | (-) 26825 | 0.027148 |
| 1 1 3 1 | 30 25 1 3 | 170 137 | (-) 26826 | -0.027277 |
| 1 1 3 1 | 33 25 1 3 | 173 137 | (-) 26829 | 0.029319 |
| 1 1 3 1 | 34 25 1 3 | 174 137 | (-) 26830 | -0.013221 |
| 1 1 3 1 | 35 25 1 3 | 175 137 | (-) 26831 | -0.007750 |
| 1 1 3 1 | 36 25 1 3 | 176 137 | (-) 26832 | -0.016408 |
| 1 1 3 1 | 39 25 1 3 | 179 137 | (-) 26835 | -0.008986 |
| 1 1 3 1 | 41 25 1 3 | 181 137 | (-) 26837 | -0.011029 |
| 1 1 3 1 | 18 26 1 3 | 158 138 | (-) 27010 | -0.007370 |
| 1 1 3 1 | 13 28 1 3 | 153 140 | (-) 27397 | 0.006888 |
| 1 1 3 1 | 17 28 1 3 | 157 140 | (-) 27401 | 0.007813 |
| 1 1 3 1 | 48 28 1 3 | 188 140 | (-) 27432 | 0.007864 |
| 4 2 1 1 | 6 8 3 4 | 38 101 | (+) 68694 | 0.013942 |
| 4 2 1 1 | 7 8 3 4 | 39 101 | (+) 68695 | -0.022945 |
| 4 2 1 1 | 8 8 3 4 | 40 101 | (+) 68696 | 0.024856 |
| 4 2 1 1 | 9 8 3 4 | 41 101 | (+) 68697 | -0.024635 |
| 4 2 1 1 | 12 8 3 4 | 44 101 | (+) 68700 | 0.025495 |
| 4 2 1 1 | 13 8 3 4 | 45 101 | (+) 68701 | -0.011555 |
| 4 2 1 1 | 14 8 3 4 | 46 101 | (+) 68702 | -0.007280 |
| 4 2 1 1 | 15 8 3 4 | 47 101 | (+) 68703 | -0.014010 |
| 4 2 1 1 | 2 8 4 4 | 50 101 | (+) 68706 | -0.007566 |
| 4 2 1 1 | 4 8 4 4 | 52 101 | (+) 68708 | -0.008354 |
| 2 2 3 1 | 13 9 1 4 | 108 102 | (+) 68890 | -0.009270 |
| 2 2 3 1 | 14 9 1 4 | 109 102 | (+) 68891 | 0.015782 |
| 2 2 3 1 | 15 9 1 4 | 110 102 | (+) 68892 | -0.016139 |
| 2 2 3 1 | 16 9 1 4 | 111 102 | (+) 68893 | 0.017764 |
| 2 2 3 1 | 19 9 1 4 | 114 102 | (+) 68896 | -0.016855 |
| 2 2 3 1 | 20 9 1 4 | 115 102 | (+) 68897 | 0.009269 |
| 2 2 3 1 | 22 9 1 4 | 117 102 | (+) 68899 | 0.009840 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.197048
Printed all double excitations greater than 0.006848
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.291180
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.291158 7.922807
Converged root to diff. 0.000022 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -107.014111582313149
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9228 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3229 %
Double Excitation Contribution (+/-): 0.7474 % / 1.9298 %
||T1||/||T2|| : 6.0294
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 | 141 | | 0.764539 |
| 1 3 | 2 1 | 142 | | 0.199873 |
| 1 3 | 3 1 | 143 | | -0.490448 |
| 1 3 | 6 1 | 146 | | -0.209064 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 6 26 2 4 | 37 194 | (-) 37865 | -0.007740 |
| 3 1 1 1 | 3 38 2 4 | 34 206 | (-) 40214 | 0.007253 |
| 3 1 1 1 | 4 38 2 4 | 35 206 | (-) 40215 | 0.019800 |
| 3 1 1 1 | 5 38 2 4 | 36 206 | (-) 40216 | -0.007187 |
| 3 1 1 1 | 7 38 2 4 | 38 206 | (-) 40218 | 0.012187 |
| 3 1 1 1 | 10 38 2 4 | 41 206 | (-) 40221 | 0.017926 |
| 3 1 1 1 | 13 38 2 4 | 44 206 | (-) 40224 | -0.015203 |
| 3 1 1 1 | 15 38 2 4 | 46 206 | (-) 40226 | 0.011699 |
| 3 1 1 1 | 19 38 2 4 | 50 206 | (-) 40230 | 0.010064 |
| 3 1 1 1 | 27 38 2 4 | 58 206 | (-) 40238 | -0.006990 |
| 3 1 1 1 | 23 38 3 4 | 85 206 | (-) 40265 | 0.014379 |
| 3 1 1 1 | 24 38 3 4 | 86 206 | (-) 40266 | -0.024461 |
| 3 1 1 1 | 25 38 3 4 | 87 206 | (-) 40267 | 0.025647 |
| 3 1 1 1 | 26 38 3 4 | 88 206 | (-) 40268 | -0.027720 |
| 3 1 1 1 | 29 38 3 4 | 91 206 | (-) 40271 | 0.027389 |
| 3 1 1 1 | 30 38 3 4 | 92 206 | (-) 40272 | -0.014495 |
| 3 1 1 1 | 31 38 3 4 | 93 206 | (-) 40273 | -0.007823 |
| 3 1 1 1 | 1 38 4 4 | 94 206 | (-) 40274 | -0.016282 |
| 3 1 1 1 | 4 38 4 4 | 97 206 | (-) 40277 | -0.008896 |
| 3 1 1 1 | 6 38 4 4 | 99 206 | (-) 40279 | -0.009568 |
| 3 1 1 1 | 23 38 4 4 | 116 206 | (-) 40296 | 0.015036 |
| 3 1 1 1 | 24 38 4 4 | 117 206 | (-) 40297 | -0.025910 |
| 3 1 1 1 | 25 38 4 4 | 118 206 | (-) 40298 | 0.028619 |
| 3 1 1 1 | 26 38 4 4 | 119 206 | (-) 40299 | -0.030621 |
| 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | 0.032324 |
| 3 1 1 1 | 30 38 4 4 | 123 206 | (-) 40303 | -0.017028 |
| 3 1 1 1 | 31 38 4 4 | 124 206 | (-) 40304 | -0.010206 |
| 3 1 1 1 | 12 40 1 4 | 12 208 | (-) 40584 | 0.007080 |
| 3 1 1 1 | 13 40 1 4 | 13 208 | (-) 40585 | -0.007006 |
| 3 1 1 1 | 16 40 1 4 | 16 208 | (-) 40588 | 0.008258 |
| 3 1 1 1 | 19 41 1 4 | 19 209 | (-) 40787 | -0.011810 |
| 3 1 1 1 | 22 41 1 4 | 22 209 | (-) 40790 | -0.007162 |
| 3 1 1 1 | 25 41 1 4 | 25 209 | (-) 40793 | -0.011061 |
| 3 1 1 1 | 28 41 1 4 | 28 209 | (-) 40796 | 0.009752 |
| 3 1 1 1 | 30 41 1 4 | 30 209 | (-) 40798 | -0.006705 |
| 3 1 1 1 | 3 41 2 4 | 34 209 | (-) 40802 | -0.007009 |
| 3 1 1 1 | 7 41 3 4 | 69 209 | (-) 40837 | -0.009043 |
| 3 1 1 1 | 8 41 3 4 | 70 209 | (-) 40838 | 0.015707 |
| 3 1 1 1 | 9 41 3 4 | 71 209 | (-) 40839 | -0.015753 |
| 3 1 1 1 | 10 41 3 4 | 72 209 | (-) 40840 | 0.018282 |
| 3 1 1 1 | 13 41 3 4 | 75 209 | (-) 40843 | -0.016952 |
| 3 1 1 1 | 14 41 3 4 | 76 209 | (-) 40844 | 0.010179 |
| 3 1 1 1 | 16 41 3 4 | 78 209 | (-) 40846 | 0.010506 |
| 3 1 1 1 | 7 41 4 4 | 100 209 | (-) 40868 | -0.009227 |
| 3 1 1 1 | 8 41 4 4 | 101 209 | (-) 40869 | 0.016154 |
| 3 1 1 1 | 9 41 4 4 | 102 209 | (-) 40870 | -0.017582 |
| 3 1 1 1 | 10 41 4 4 | 103 209 | (-) 40871 | 0.019635 |
| 3 1 1 1 | 13 41 4 4 | 106 209 | (-) 40874 | -0.020040 |
| 3 1 1 1 | 14 41 4 4 | 107 209 | (-) 40875 | 0.011561 |
| 3 1 1 1 | 16 41 4 4 | 109 209 | (-) 40877 | 0.012985 |
| 3 1 1 1 | 19 41 4 4 | 112 209 | (-) 40880 | 0.007280 |
| 3 1 1 1 | 21 41 4 4 | 114 209 | (-) 40882 | 0.007675 |
| 3 1 1 1 | 25 45 3 4 | 87 213 | (+) 41639 | 0.007410 |
| 3 1 1 1 | 15 48 1 4 | 15 216 | (+) 42155 | 0.006824 |
| 3 1 1 1 | 9 48 3 4 | 71 216 | (+) 42211 | -0.006638 |
| 3 1 1 1 | 24 51 2 4 | 55 219 | (+) 42783 | 0.010918 |
| 4 1 2 1 | 1 38 1 4 | 125 206 | (-) 40305 | -0.020272 |
| 4 1 2 1 | 4 38 1 4 | 128 206 | (-) 40308 | -0.011275 |
| 4 1 2 1 | 6 38 1 4 | 130 206 | (-) 40310 | -0.011835 |
| 4 1 2 1 | 8 38 1 4 | 132 206 | (-) 40312 | 0.008658 |
| 4 1 2 1 | 5 55 1 4 | 129 223 | (+) 43641 | 0.015863 |
| 4 1 2 1 | 7 55 1 4 | 131 223 | (+) 43643 | -0.009710 |
| 1 1 3 1 | 35 37 1 4 | 175 205 | (-) 40159 | 0.006809 |
| 1 1 3 1 | 36 37 1 4 | 176 205 | (-) 40160 | 0.008628 |
| 1 1 3 1 | 42 37 1 4 | 182 205 | (-) 40166 | 0.010208 |
| 1 1 3 1 | 52 37 1 4 | 192 205 | (-) 40176 | 0.007790 |
| 1 1 3 1 | 37 39 1 4 | 177 207 | (-) 40553 | 0.006590 |
| 1 1 3 1 | 41 39 1 4 | 181 207 | (-) 40557 | 0.007205 |
| 1 1 3 1 | 26 40 1 4 | 166 208 | (-) 40738 | -0.006606 |
| 1 1 3 1 | 4 45 1 4 | 144 213 | (-) 41696 | 0.006864 |
| 1 1 3 1 | 6 45 1 4 | 146 213 | (-) 41698 | 0.008497 |
| 1 1 3 1 | 9 45 1 4 | 149 213 | (-) 41701 | -0.006638 |
| 1 1 3 1 | 36 45 1 4 | 176 213 | (-) 41728 | -0.006822 |
| 1 1 3 1 | 37 45 1 4 | 177 213 | (-) 41729 | 0.008426 |
| 1 1 3 1 | 40 45 1 4 | 180 213 | (-) 41732 | -0.007891 |
| 1 1 3 1 | 37 46 1 4 | 177 214 | (+) 41925 | 0.017508 |
| 1 1 3 1 | 39 46 1 4 | 179 214 | (+) 41927 | -0.010302 |
| 1 1 3 1 | 23 56 1 4 | 163 224 | (+) 43871 | 0.007637 |
| 3 2 1 2 | 7 4 1 1 | 7 228 | (+) 44499 | -0.013377 |
| 3 2 1 2 | 9 4 1 1 | 9 228 | (+) 44501 | 0.008531 |
| 1 2 3 2 | 47 6 1 1 | 187 230 | (+) 45071 | 0.009788 |
| 1 2 3 2 | 15 12 1 1 | 155 236 | (+) 46215 | 0.008977 |
| 1 2 3 2 | 1 22 1 1 | 141 246 | (-) 48161 | -0.007740 |
| 4 1 1 2 | 9 27 3 1 | 41 151 | (+) 74997 | -0.021507 |
| 4 1 1 2 | 11 27 3 1 | 43 151 | (+) 74999 | 0.013192 |
| 4 1 1 2 | 7 30 4 1 | 55 154 | (+) 75389 | -0.024268 |
| 4 1 1 2 | 9 30 4 1 | 57 154 | (+) 75391 | 0.015586 |
| 4 1 1 2 | 12 30 4 1 | 60 154 | (+) 75394 | 0.006720 |
| 4 1 1 2 | 13 35 1 1 | 13 159 | (+) 75977 | 0.023696 |
| 4 1 1 2 | 15 35 1 1 | 15 159 | (+) 75979 | -0.014360 |
| 4 1 1 2 | 7 44 4 1 | 55 168 | (+) 77153 | -0.007351 |
| 3 1 2 2 | 19 36 1 1 | 83 160 | (+) 76173 | -0.012519 |
| 3 1 2 2 | 21 36 1 1 | 85 160 | (+) 76175 | 0.008821 |
| 3 1 2 2 | 5 47 1 1 | 69 171 | (+) 77545 | -0.008045 |
| 2 1 3 2 | 2 25 1 1 | 97 149 | (+) 74801 | 0.012718 |
| 2 1 3 2 | 4 25 1 1 | 99 149 | (+) 74803 | -0.007597 |
| 2 1 3 2 | 16 28 1 1 | 111 152 | (+) 75193 | 0.022850 |
| 2 1 3 2 | 18 28 1 1 | 113 152 | (+) 75195 | -0.013653 |
| 2 1 3 2 | 2 39 1 1 | 97 163 | (+) 76565 | -0.013615 |
| 2 1 3 2 | 4 39 1 1 | 99 163 | (+) 76567 | 0.008722 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.197305
Printed all double excitations greater than 0.006545
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 74578
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= 0.434535
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3614308486 9.8350336879
2 0.3628282740 9.8730595663
3 0.4337243350 11.8022395215
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.943838547729641
@@ 4 2 -106.942441122368834
@@ 4 3 -106.871545061354624
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8350 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3677 %
Double Excitation Contribution : 7.6323 %
||T1||/||T2|| : 3.4788
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 | 96 | | 0.529411 |
| 2 3 | 2 1 | 97 | | -0.366730 |
| 3 2 | 1 1 | 65 | | 0.529411 |
| 3 2 | 2 1 | 66 | | -0.366730 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | -0.011857 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | -0.013856 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.022464 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.037439 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.041587 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.042435 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.046067 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | 0.022040 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.015621 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | 0.027845 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | 0.015338 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | 0.015987 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.012331 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.021474 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.034609 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.037524 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.037473 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.039407 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | 0.018147 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.012400 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | 0.022340 |
| 4 1 1 1 | 2 36 4 3 | 50 148 | 56988 | 0.012086 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | 0.012958 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.015720 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.025951 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.027369 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.029848 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.030369 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | -0.016466 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | -0.019027 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | -0.011241 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.029410 |
| 4 1 1 1 | 6 50 1 4 | 6 218 | 65764 | -0.018301 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | -0.025574 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | 0.020779 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | -0.017771 |
| 4 1 1 1 | 2 50 2 4 | 18 218 | 65776 | -0.012559 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.021474 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.034609 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.037524 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.037473 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.039407 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | 0.018147 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.012400 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | 0.022340 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | 0.017858 |
| 4 1 1 1 | 8 52 3 4 | 40 220 | 66050 | 0.011094 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | 0.016273 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.013938 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.019027 |
| 4 1 1 1 | 12 55 2 4 | 28 223 | 66416 | -0.011116 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | -0.012259 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | -0.011241 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.029410 |
| 3 1 2 1 | 22 35 1 3 | 86 147 | 56898 | -0.018301 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | -0.025574 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.020779 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.017771 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.015661 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.024555 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.024542 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.027014 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.025795 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | 57269 | -0.014278 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | -0.015422 |
| 3 1 2 1 | 13 40 1 3 | 77 152 | 57519 | -0.011116 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | -0.012259 |
| 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | -0.011857 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | -0.013856 |
| 3 1 2 1 | 1 50 1 4 | 65 218 | 65823 | 0.012086 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | 0.012958 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.022464 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.037439 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.041587 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.042435 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.046067 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | 0.022040 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.015621 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | 0.027845 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.015661 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.024555 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | 0.024542 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.027014 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.025795 |
| 3 1 2 1 | 30 52 1 4 | 94 220 | 66104 | -0.014278 |
| 2 1 3 1 | 3 35 1 3 | 98 147 | 56910 | -0.012559 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | 0.017858 |
| 2 1 3 1 | 25 37 1 3 | 120 149 | 57184 | 0.011094 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | 0.016273 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.013938 |
| 2 1 3 1 | 17 42 1 3 | 112 154 | 57806 | -0.011496 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | 0.015338 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.015987 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.012331 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.015422 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | 0.015720 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.025951 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | 0.027369 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.029848 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.030369 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | -0.016466 |
| 4 2 1 2 | 15 1 4 1 | 63 225 | 66703 | -0.011496 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9420
Printed all single excitations greater than 0.192216
Printed all double excitations greater than 0.011051
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8731 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5639 %
Double Excitation Contribution : 7.4361 %
||T1||/||T2|| : 3.5282
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 | 96 | | 0.532254 |
| 2 3 | 2 1 | 97 | | -0.364855 |
| 3 2 | 1 1 | 65 | | -0.532254 |
| 3 2 | 2 1 | 66 | | 0.364855 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | 0.011893 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | 0.013913 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | 0.021505 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | -0.036802 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.041359 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | -0.042239 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | 0.046096 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | -0.022005 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | -0.015690 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.027879 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | -0.015355 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.016001 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | 0.012359 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | 0.021505 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | -0.034694 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.037669 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | -0.037631 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | 0.039634 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | -0.018250 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | -0.012509 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.022480 |
| 4 1 1 1 | 2 36 4 3 | 50 148 | 56988 | -0.012165 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | -0.013054 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | -0.013281 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | 0.024130 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.026257 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.028948 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.029768 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | 0.016153 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.018731 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | -0.011284 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.029569 |
| 4 1 1 1 | 6 50 1 4 | 6 218 | 65764 | -0.018395 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | -0.025708 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | 0.020877 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | -0.017857 |
| 4 1 1 1 | 2 50 2 4 | 18 218 | 65776 | -0.012618 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.021505 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.034694 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.037669 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.037631 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.039634 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | 0.018250 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.012509 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | 0.022480 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | 0.017739 |
| 4 1 1 1 | 8 52 3 4 | 40 220 | 66050 | 0.011012 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | 0.016168 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.013843 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.018731 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | -0.011584 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | 0.011284 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.029569 |
| 3 1 2 1 | 22 35 1 3 | 86 147 | 56898 | 0.018395 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | 0.025708 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | -0.020877 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.017857 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | -0.015389 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | 0.024130 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.024280 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.026678 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.025674 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | 57269 | 0.014186 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.015370 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | 0.011584 |
| 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | -0.011893 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | -0.013913 |
| 3 1 2 1 | 1 50 1 4 | 65 218 | 65823 | 0.012165 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | 0.013054 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.021505 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.036802 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.041359 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.042239 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.046096 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | 0.022005 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.015690 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | 0.027879 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.015389 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.024130 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | 0.024280 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.026678 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.025674 |
| 3 1 2 1 | 30 52 1 4 | 94 220 | 66104 | -0.014186 |
| 2 1 3 1 | 3 35 1 3 | 98 147 | 56910 | 0.012618 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | -0.017739 |
| 2 1 3 1 | 25 37 1 3 | 120 149 | 57184 | -0.011012 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | -0.016168 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | 0.013843 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | 0.015355 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.016001 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.012359 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.015370 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | 0.013281 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.024130 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | 0.026257 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.028948 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.029768 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | -0.016153 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9430
Printed all single excitations greater than 0.192420
Printed all double excitations greater than 0.010908
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.8022 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3381 %
Double Excitation Contribution : 7.6619 %
||T1||/||T2|| : 3.4715
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 | 96 | | 0.400802 |
| 2 3 | 2 1 | 97 | | 0.504528 |
| 2 3 | 4 1 | 99 | | 0.204195 |
| 3 2 | 1 1 | 65 | | 0.400799 |
| 3 2 | 2 1 | 66 | | 0.504524 |
| 3 2 | 4 1 | 68 | | 0.204194 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.017494 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.027811 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.032815 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.031390 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.036184 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | 0.015579 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.013394 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | 0.021334 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | 0.011690 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | 0.012149 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.016786 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.024657 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.029809 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.026829 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.031016 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | 0.012126 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.011241 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | 0.016951 |
| 4 1 1 1 | 14 37 4 3 | 62 149 | 57126 | -0.011188 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | -0.016044 |
| 4 1 1 1 | 6 38 1 3 | 6 150 | 57196 | -0.012451 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | -0.019403 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | 0.035894 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.038106 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.040783 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.042849 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | 0.021771 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | 0.013970 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.026464 |
| 4 1 1 1 | 5 38 4 3 | 53 150 | 57243 | 0.014628 |
| 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | 0.015227 |
| 4 1 1 1 | 9 38 4 3 | 57 150 | 57247 | -0.011511 |
| 4 1 1 1 | 15 43 1 3 | 15 155 | 57835 | 0.015548 |
| 4 1 1 1 | 16 43 1 3 | 16 155 | 57836 | -0.011371 |
| 4 1 1 1 | 1 43 2 3 | 17 155 | 57837 | 0.016290 |
| 4 1 1 1 | 4 43 2 3 | 20 155 | 57840 | -0.012848 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.024578 |
| 4 1 1 1 | 6 50 1 4 | 6 218 | 65764 | -0.015249 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | -0.020668 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | 0.016174 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | -0.015011 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.016787 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.024658 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.029809 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.026829 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.031016 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | 0.012126 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.011241 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | 0.016951 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | -0.026373 |
| 4 1 1 1 | 8 52 3 4 | 40 220 | 66050 | -0.016519 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | -0.023520 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.019651 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | -0.016044 |
| 4 1 1 1 | 4 52 4 4 | 52 220 | 66062 | -0.012451 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | 0.026465 |
| 4 1 1 1 | 4 53 1 4 | 4 221 | 66140 | 0.014628 |
| 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | 0.015227 |
| 4 1 1 1 | 8 53 1 4 | 8 221 | 66144 | -0.011511 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.024578 |
| 3 1 2 1 | 22 35 1 3 | 86 147 | 56898 | -0.015249 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | -0.020668 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.016174 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.015011 |
| 3 1 2 1 | 4 37 1 3 | 68 149 | 57132 | -0.013182 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | -0.016944 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | 0.033830 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.033722 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.036514 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.036295 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | 57269 | 0.018440 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.021298 |
| 3 1 2 1 | 20 38 1 3 | 84 150 | 57274 | 0.011579 |
| 3 1 2 1 | 22 38 1 3 | 86 150 | 57276 | 0.012361 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.017494 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.027811 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.032815 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.031390 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.036184 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | 0.015579 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.013394 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | 0.021334 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.016944 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | 0.033830 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.033723 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.036514 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.036295 |
| 3 1 2 1 | 30 52 1 4 | 94 220 | 66104 | 0.018440 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | -0.026372 |
| 2 1 3 1 | 25 37 1 3 | 120 149 | 57184 | -0.016519 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | -0.023520 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | 0.019651 |
| 2 1 3 1 | 15 42 1 3 | 110 154 | 57804 | 0.015346 |
| 2 1 3 1 | 16 42 1 3 | 111 154 | 57805 | -0.013463 |
| 2 1 3 1 | 17 42 1 3 | 112 154 | 57806 | 0.017233 |
| 2 1 3 1 | 20 42 1 3 | 115 154 | 57809 | -0.015485 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | 0.011690 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.012149 |
| 2 1 3 1 | 13 51 1 4 | 108 219 | 65992 | -0.011188 |
| 2 1 3 1 | 19 51 1 4 | 114 219 | 65998 | -0.013183 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | 0.021299 |
| 2 1 3 1 | 4 52 1 4 | 99 220 | 66109 | 0.011579 |
| 2 1 3 1 | 6 52 1 4 | 101 220 | 66111 | 0.012361 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.019403 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | 0.035895 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.038106 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.040784 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.042849 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | 0.021771 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | 0.013970 |
| 4 2 1 2 | 14 1 2 1 | 30 225 | 66670 | 0.015548 |
| 4 2 1 2 | 15 1 2 1 | 31 225 | 66671 | -0.011371 |
| 4 2 1 2 | 16 1 2 1 | 32 225 | 66672 | 0.016290 |
| 4 2 1 2 | 3 1 3 1 | 35 225 | 66675 | -0.012848 |
| 4 2 1 2 | 13 1 4 1 | 61 225 | 66701 | 0.015346 |
| 4 2 1 2 | 14 1 4 1 | 62 225 | 66702 | -0.013464 |
| 4 2 1 2 | 15 1 4 1 | 63 225 | 66703 | 0.017233 |
| 3 2 2 2 | 2 1 1 1 | 66 225 | 66706 | -0.015485 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.192185
Printed all double excitations greater than 0.011072
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= 0.433724
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.361430 9.835000
2 0.362827 9.873022
3 0.433723 11.802193
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -106.871546781981976
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8350 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3677 %
Double Excitation Contribution : 7.6323 %
||T1||/||T2|| : 3.4788
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 | 96 | | 0.529413 |
| 2 3 | 2 1 | 97 | | -0.366728 |
| 3 2 | 1 1 | 65 | | 0.529413 |
| 3 2 | 2 1 | 66 | | -0.366728 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | -0.011857 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | -0.013856 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.022464 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.037439 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.041587 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.042436 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.046068 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | 0.022040 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.015621 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | 0.027845 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | 0.015338 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | 0.015987 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.012331 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.021474 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.034610 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.037524 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.037474 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.039408 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | 0.018147 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.012400 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | 0.022340 |
| 4 1 1 1 | 2 36 4 3 | 50 148 | 56988 | 0.012086 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | 0.012958 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.015720 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.025951 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.027369 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.029847 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.030369 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | -0.016466 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | -0.019027 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | -0.011241 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.029410 |
| 4 1 1 1 | 6 50 1 4 | 6 218 | 65764 | -0.018301 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | -0.025574 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | 0.020779 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | -0.017771 |
| 4 1 1 1 | 2 50 2 4 | 18 218 | 65776 | -0.012559 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.021474 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.034610 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.037524 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.037474 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.039408 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | 0.018147 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.012400 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | 0.022340 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | 0.017858 |
| 4 1 1 1 | 8 52 3 4 | 40 220 | 66050 | 0.011093 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | 0.016273 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.013938 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.019027 |
| 4 1 1 1 | 12 55 2 4 | 28 223 | 66416 | -0.011116 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | -0.012259 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | -0.011241 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.029410 |
| 3 1 2 1 | 22 35 1 3 | 86 147 | 56898 | -0.018301 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | -0.025574 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.020779 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.017771 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.015661 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.024555 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.024542 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.027014 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.025794 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | 57269 | -0.014278 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | -0.015422 |
| 3 1 2 1 | 13 40 1 3 | 77 152 | 57519 | -0.011116 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | -0.012259 |
| 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | -0.011857 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | -0.013856 |
| 3 1 2 1 | 1 50 1 4 | 65 218 | 65823 | 0.012086 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | 0.012958 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.022464 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.037439 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.041587 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.042436 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.046068 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | 0.022040 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.015621 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | 0.027845 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.015661 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.024555 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | 0.024542 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.027014 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.025794 |
| 3 1 2 1 | 30 52 1 4 | 94 220 | 66104 | -0.014278 |
| 2 1 3 1 | 3 35 1 3 | 98 147 | 56910 | -0.012559 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | 0.017858 |
| 2 1 3 1 | 25 37 1 3 | 120 149 | 57184 | 0.011093 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | 0.016273 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.013938 |
| 2 1 3 1 | 17 42 1 3 | 112 154 | 57806 | -0.011496 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | 0.015338 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.015987 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.012331 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.015422 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | 0.015720 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.025951 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | 0.027369 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.029847 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.030369 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | -0.016466 |
| 4 2 1 2 | 15 1 4 1 | 63 225 | 66703 | -0.011496 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9420
Printed all single excitations greater than 0.192216
Printed all double excitations greater than 0.011051
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8730 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5639 %
Double Excitation Contribution : 7.4361 %
||T1||/||T2|| : 3.5282
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 | 96 | | 0.532254 |
| 2 3 | 2 1 | 97 | | -0.364855 |
| 3 2 | 1 1 | 65 | | -0.532254 |
| 3 2 | 2 1 | 66 | | 0.364855 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | 0.011893 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | 0.013913 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | 0.021505 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | -0.036802 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.041359 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | -0.042239 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | 0.046096 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | -0.022005 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | -0.015690 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.027879 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | -0.015355 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.016001 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | 0.012359 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | 0.021505 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | -0.034694 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.037669 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | -0.037631 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | 0.039634 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | -0.018250 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | -0.012509 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.022480 |
| 4 1 1 1 | 2 36 4 3 | 50 148 | 56988 | -0.012165 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | -0.013054 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | -0.013281 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | 0.024130 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.026257 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.028948 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.029768 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | 0.016153 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.018731 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | -0.011284 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.029569 |
| 4 1 1 1 | 6 50 1 4 | 6 218 | 65764 | -0.018395 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | -0.025708 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | 0.020877 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | -0.017857 |
| 4 1 1 1 | 2 50 2 4 | 18 218 | 65776 | -0.012618 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.021505 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.034694 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.037669 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.037631 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.039634 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | 0.018250 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.012509 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | 0.022480 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | 0.017739 |
| 4 1 1 1 | 8 52 3 4 | 40 220 | 66050 | 0.011012 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | 0.016168 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.013843 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.018731 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | -0.011584 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | 0.011284 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.029569 |
| 3 1 2 1 | 22 35 1 3 | 86 147 | 56898 | 0.018395 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | 0.025708 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | -0.020877 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.017857 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | -0.015389 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | 0.024130 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.024280 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.026678 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.025674 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | 57269 | 0.014186 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.015370 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | 0.011584 |
| 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | -0.011893 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | -0.013913 |
| 3 1 2 1 | 1 50 1 4 | 65 218 | 65823 | 0.012165 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | 0.013054 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.021505 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.036802 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.041359 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.042239 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.046096 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | 0.022005 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.015690 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | 0.027879 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.015389 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.024130 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | 0.024280 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.026678 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.025674 |
| 3 1 2 1 | 30 52 1 4 | 94 220 | 66104 | -0.014186 |
| 2 1 3 1 | 3 35 1 3 | 98 147 | 56910 | 0.012618 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | -0.017739 |
| 2 1 3 1 | 25 37 1 3 | 120 149 | 57184 | -0.011012 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | -0.016168 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | 0.013843 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | 0.015355 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.016001 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.012359 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.015370 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | 0.013281 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.024130 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | 0.026257 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.028948 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.029768 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | -0.016153 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9430
Printed all single excitations greater than 0.192420
Printed all double excitations greater than 0.010908
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.8022 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3381 %
Double Excitation Contribution : 7.6619 %
||T1||/||T2|| : 3.4715
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 | 96 | | 0.400798 |
| 2 3 | 2 1 | 97 | | 0.504530 |
| 2 3 | 4 1 | 99 | | 0.204196 |
| 3 2 | 1 1 | 65 | | 0.400795 |
| 3 2 | 2 1 | 66 | | 0.504526 |
| 3 2 | 4 1 | 68 | | 0.204195 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.017494 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.027811 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.032814 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.031390 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.036184 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | 0.015579 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.013394 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | 0.021334 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | 0.011690 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | 0.012149 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.016786 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.024657 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.029809 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.026829 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.031016 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | 0.012126 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.011241 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | 0.016951 |
| 4 1 1 1 | 14 37 4 3 | 62 149 | 57126 | -0.011188 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | -0.016044 |
| 4 1 1 1 | 6 38 1 3 | 6 150 | 57196 | -0.012451 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | -0.019403 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | 0.035895 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.038106 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.040783 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.042849 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | 0.021771 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | 0.013970 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.026465 |
| 4 1 1 1 | 5 38 4 3 | 53 150 | 57243 | 0.014628 |
| 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | 0.015227 |
| 4 1 1 1 | 9 38 4 3 | 57 150 | 57247 | -0.011511 |
| 4 1 1 1 | 15 43 1 3 | 15 155 | 57835 | 0.015548 |
| 4 1 1 1 | 16 43 1 3 | 16 155 | 57836 | -0.011371 |
| 4 1 1 1 | 1 43 2 3 | 17 155 | 57837 | 0.016290 |
| 4 1 1 1 | 4 43 2 3 | 20 155 | 57840 | -0.012848 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.024578 |
| 4 1 1 1 | 6 50 1 4 | 6 218 | 65764 | -0.015249 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | -0.020668 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | 0.016174 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | -0.015011 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.016786 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.024657 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.029809 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.026829 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.031016 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | 0.012126 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.011241 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | 0.016951 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | -0.026373 |
| 4 1 1 1 | 8 52 3 4 | 40 220 | 66050 | -0.016519 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | -0.023520 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.019651 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | -0.016044 |
| 4 1 1 1 | 4 52 4 4 | 52 220 | 66062 | -0.012451 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | 0.026465 |
| 4 1 1 1 | 4 53 1 4 | 4 221 | 66140 | 0.014628 |
| 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | 0.015227 |
| 4 1 1 1 | 8 53 1 4 | 8 221 | 66144 | -0.011511 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.024578 |
| 3 1 2 1 | 22 35 1 3 | 86 147 | 56898 | -0.015249 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | -0.020668 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.016173 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.015011 |
| 3 1 2 1 | 4 37 1 3 | 68 149 | 57132 | -0.013182 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | -0.016944 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | 0.033830 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.033723 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.036514 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.036295 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | 57269 | 0.018440 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.021298 |
| 3 1 2 1 | 20 38 1 3 | 84 150 | 57274 | 0.011579 |
| 3 1 2 1 | 22 38 1 3 | 86 150 | 57276 | 0.012361 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.017494 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.027811 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.032815 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.031390 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.036184 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | 0.015579 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.013394 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | 0.021334 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.016944 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | 0.033830 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.033723 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.036514 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.036295 |
| 3 1 2 1 | 30 52 1 4 | 94 220 | 66104 | 0.018440 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | -0.026372 |
| 2 1 3 1 | 25 37 1 3 | 120 149 | 57184 | -0.016519 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | -0.023520 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | 0.019651 |
| 2 1 3 1 | 15 42 1 3 | 110 154 | 57804 | 0.015346 |
| 2 1 3 1 | 16 42 1 3 | 111 154 | 57805 | -0.013464 |
| 2 1 3 1 | 17 42 1 3 | 112 154 | 57806 | 0.017233 |
| 2 1 3 1 | 20 42 1 3 | 115 154 | 57809 | -0.015485 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | 0.011690 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.012149 |
| 2 1 3 1 | 13 51 1 4 | 108 219 | 65992 | -0.011188 |
| 2 1 3 1 | 19 51 1 4 | 114 219 | 65998 | -0.013183 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | 0.021299 |
| 2 1 3 1 | 4 52 1 4 | 99 220 | 66109 | 0.011579 |
| 2 1 3 1 | 6 52 1 4 | 101 220 | 66111 | 0.012361 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.019403 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | 0.035895 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.038107 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.040784 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.042849 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | 0.021771 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | 0.013970 |
| 4 2 1 2 | 14 1 2 1 | 30 225 | 66670 | 0.015548 |
| 4 2 1 2 | 15 1 2 1 | 31 225 | 66671 | -0.011371 |
| 4 2 1 2 | 16 1 2 1 | 32 225 | 66672 | 0.016290 |
| 4 2 1 2 | 3 1 3 1 | 35 225 | 66675 | -0.012849 |
| 4 2 1 2 | 13 1 4 1 | 61 225 | 66701 | 0.015347 |
| 4 2 1 2 | 14 1 4 1 | 62 225 | 66702 | -0.013464 |
| 4 2 1 2 | 15 1 4 1 | 63 225 | 66703 | 0.017233 |
| 3 2 2 2 | 2 1 1 1 | 66 225 | 66706 | -0.015485 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.192185
Printed all double excitations greater than 0.011072
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= 0.362827
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.361420 9.834748
2 0.362810 9.872566
Converged root to diff. 0.000017 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -106.942459278759472
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8347 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5119 %
Double Excitation Contribution : 7.4881 %
||T1||/||T2|| : 3.5149
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 | 96 | | 0.529961 |
| 2 3 | 2 1 | 97 | | -0.366920 |
| 3 2 | 1 1 | 65 | | 0.529961 |
| 3 2 | 2 1 | 66 | | -0.366920 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | -0.011803 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | -0.013830 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.022057 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.036812 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.040985 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.041907 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.045727 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | 0.021881 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.015568 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | 0.027774 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | 0.015325 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | 0.015994 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.012366 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.021008 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.033899 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.036850 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.036886 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.039029 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | 0.017974 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.012349 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | 0.022263 |
| 4 1 1 1 | 2 36 4 3 | 50 148 | 56988 | 0.012071 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | 0.012962 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.015518 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.025611 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.027027 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.029541 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.030164 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | -0.016362 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | -0.018977 |
| 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | -0.011045 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | -0.010994 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.028785 |
| 4 1 1 1 | 6 50 1 4 | 6 218 | 65764 | -0.018042 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | -0.025288 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | 0.020649 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | -0.017687 |
| 4 1 1 1 | 2 50 2 4 | 18 218 | 65776 | -0.012530 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.021008 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.033899 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.036850 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.036886 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.039029 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | 0.017974 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.012349 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | 0.022263 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | 0.017504 |
| 4 1 1 1 | 8 52 3 4 | 40 220 | 66050 | 0.010946 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | 0.016105 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.013855 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.018977 |
| 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | -0.011045 |
| 4 1 1 1 | 12 55 2 4 | 28 223 | 66416 | -0.011029 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | -0.012200 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | -0.010994 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.028785 |
| 3 1 2 1 | 22 35 1 3 | 86 147 | 56898 | -0.018042 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | -0.025288 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.020649 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.017687 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.015431 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.024178 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.024168 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.026682 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.025574 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | 57269 | -0.014163 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | -0.015369 |
| 3 1 2 1 | 13 40 1 3 | 77 152 | 57519 | -0.011029 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | -0.012200 |
| 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | -0.011803 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | -0.013830 |
| 3 1 2 1 | 1 50 1 4 | 65 218 | 65823 | 0.012071 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | 0.012962 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.022057 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.036812 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.040985 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.041907 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.045727 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | 0.021881 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.015568 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | 0.027774 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.015431 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.024178 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | 0.024168 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.026682 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.025574 |
| 3 1 2 1 | 30 52 1 4 | 94 220 | 66104 | -0.014163 |
| 2 1 3 1 | 3 35 1 3 | 98 147 | 56910 | -0.012530 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | 0.017504 |
| 2 1 3 1 | 25 37 1 3 | 120 149 | 57184 | 0.010946 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | 0.016105 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.013855 |
| 2 1 3 1 | 17 42 1 3 | 112 154 | 57806 | -0.011434 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | 0.015325 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.015994 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.012366 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.015369 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | 0.015518 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.025611 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | 0.027027 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.029541 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.030164 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | -0.016362 |
| 4 2 1 2 | 15 1 4 1 | 63 225 | 66703 | -0.011434 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9422
Printed all single excitations greater than 0.192366
Printed all double excitations greater than 0.010946
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8726 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7112 %
Double Excitation Contribution : 7.2888 %
||T1||/||T2|| : 3.5665
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 | 96 | | 0.532809 |
| 2 3 | 2 1 | 97 | | -0.365035 |
| 3 2 | 1 1 | 65 | | -0.532809 |
| 3 2 | 2 1 | 66 | | 0.365035 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 13 1 1 3 | 153 63 | 12305 | -0.010843 |
| 1 2 3 1 | 49 1 1 3 | 189 63 | 12341 | 0.010843 |
| 3 1 1 2 | 1 9 3 1 | 63 133 | 25935 | -0.010843 |
| 3 1 1 2 | 1 45 3 1 | 63 169 | 32991 | -0.010843 |
| 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | 0.011838 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | 0.013886 |
| 4 1 1 1 | 12 35 3 3 | 44 147 | 56856 | 0.010862 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | 0.021028 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | -0.036132 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.040741 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | -0.041699 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | 0.045751 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | -0.021844 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | -0.015636 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.027808 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | -0.015343 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.016009 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | 0.012396 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | 0.021028 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | -0.033969 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.036984 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | -0.037032 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | 0.039250 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | -0.018074 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | -0.012458 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.022402 |
| 4 1 1 1 | 2 36 4 3 | 50 148 | 56988 | -0.012151 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | -0.013060 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | -0.012986 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | 0.023738 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.025902 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.028628 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.029563 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | 0.016045 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.018679 |
| 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | 0.010869 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | -0.011040 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.028943 |
| 4 1 1 1 | 6 50 1 4 | 6 218 | 65764 | -0.018137 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | -0.025421 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | 0.020748 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | -0.017775 |
| 4 1 1 1 | 2 50 2 4 | 18 218 | 65776 | -0.012589 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.021028 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.033969 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.036984 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.037032 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.039250 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | 0.018074 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.012458 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | 0.022402 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | 0.017390 |
| 4 1 1 1 | 8 52 3 4 | 40 220 | 66050 | 0.010867 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | 0.016002 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.013762 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.018679 |
| 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | -0.010869 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | -0.011533 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | 0.011040 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.028943 |
| 3 1 2 1 | 22 35 1 3 | 86 147 | 56898 | 0.018137 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | 0.025421 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | -0.020748 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.017775 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | -0.015150 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | 0.023738 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.023898 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.026335 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.025451 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | 57269 | 0.014069 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.015316 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | 0.011533 |
| 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | -0.011838 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | -0.013886 |
| 3 1 2 1 | 26 49 1 4 | 90 217 | 65722 | -0.010862 |
| 3 1 2 1 | 1 50 1 4 | 65 218 | 65823 | 0.012151 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | 0.013060 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.021028 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.036132 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.040741 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.041699 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.045751 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | 0.021844 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.015636 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | 0.027808 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.015150 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.023738 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | 0.023898 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.026335 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.025451 |
| 3 1 2 1 | 30 52 1 4 | 94 220 | 66104 | -0.014069 |
| 2 1 3 1 | 3 35 1 3 | 98 147 | 56910 | 0.012589 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | -0.017390 |
| 2 1 3 1 | 25 37 1 3 | 120 149 | 57184 | -0.010867 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | -0.016002 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | 0.013762 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | 0.015343 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.016009 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.012396 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.015316 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | 0.012986 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.023738 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | 0.025902 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.028628 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.029563 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | -0.016045 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9436
Printed all single excitations greater than 0.192573
Printed all double excitations greater than 0.010799
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.361420
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.361424 9.834834
Converged root to diff. -0.000003 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -106.943845873602172
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8348 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5152 %
Double Excitation Contribution : 7.4848 %
||T1||/||T2|| : 3.5157
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 | 96 | | 0.529958 |
| 2 3 | 2 1 | 97 | | -0.366931 |
| 3 2 | 1 1 | 65 | | 0.529958 |
| 3 2 | 2 1 | 66 | | -0.366931 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | -0.011800 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | -0.013827 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.022051 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.036801 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.040972 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.041896 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.045718 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | 0.021877 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.015566 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | 0.027771 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | 0.015323 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | 0.015992 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.012365 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.020999 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.033886 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.036837 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.036875 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.039021 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | 0.017970 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.012347 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | 0.022260 |
| 4 1 1 1 | 2 36 4 3 | 50 148 | 56988 | 0.012069 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | 0.012960 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.015516 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.025606 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.027020 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.029534 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.030158 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | -0.016358 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | -0.018975 |
| 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | -0.011044 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | -0.010991 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.028773 |
| 4 1 1 1 | 6 50 1 4 | 6 218 | 65764 | -0.018037 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | -0.025281 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | 0.020644 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | -0.017685 |
| 4 1 1 1 | 2 50 2 4 | 18 218 | 65776 | -0.012527 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.020999 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.033886 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.036837 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.036875 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.039021 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | 0.017970 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.012347 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | 0.022260 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | 0.017497 |
| 4 1 1 1 | 8 52 3 4 | 40 220 | 66050 | 0.010944 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | 0.016100 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.013852 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.018975 |
| 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | -0.011044 |
| 4 1 1 1 | 12 55 2 4 | 28 223 | 66416 | -0.011029 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | -0.012199 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | -0.010991 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.028773 |
| 3 1 2 1 | 22 35 1 3 | 86 147 | 56898 | -0.018037 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | -0.025281 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.020644 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.017685 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.015425 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.024170 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.024161 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.026675 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.025569 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | 57269 | -0.014161 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | -0.015367 |
| 3 1 2 1 | 13 40 1 3 | 77 152 | 57519 | -0.011029 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | -0.012199 |
| 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | -0.011800 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | -0.013827 |
| 3 1 2 1 | 1 50 1 4 | 65 218 | 65823 | 0.012069 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | 0.012960 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.022051 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.036801 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.040972 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.041896 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.045718 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | 0.021877 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.015566 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | 0.027771 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.015425 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.024170 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | 0.024161 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.026675 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.025569 |
| 3 1 2 1 | 30 52 1 4 | 94 220 | 66104 | -0.014161 |
| 2 1 3 1 | 3 35 1 3 | 98 147 | 56910 | -0.012527 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | 0.017497 |
| 2 1 3 1 | 25 37 1 3 | 120 149 | 57184 | 0.010944 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | 0.016100 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.013852 |
| 2 1 3 1 | 17 42 1 3 | 112 154 | 57806 | -0.011435 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | 0.015323 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.015992 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.012365 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.015367 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | 0.015516 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.025606 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | 0.027020 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.029534 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.030158 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | -0.016358 |
| 4 2 1 2 | 15 1 4 1 | 63 225 | 66703 | -0.011435 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9422
Printed all single excitations greater than 0.192370
Printed all double excitations greater than 0.010943
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 149030
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= 0.432962
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3583710032 9.7517710577
2 0.3624972698 9.8640524829
3 0.4324258616 11.7669062622
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.946898393179183
@@ 4 2 -106.942772126603401
@@ 4 3 -106.872843534781808
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7518 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5387 %
Double Excitation Contribution (+/-): 0.6040 % / 1.8573 %
||T1||/||T2|| : 6.2951
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 | 96 | | 0.528606 |
| 2 3 | 2 1 | 97 | | -0.384072 |
| 3 2 | 1 1 | 65 | | 0.528609 |
| 3 2 | 2 1 | 66 | | -0.384075 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | 0.006903 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.010605 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.018168 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.020449 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.020914 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.022871 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | -0.010942 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.007794 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | -0.013875 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | -0.007654 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | -0.007989 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.009514 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.009148 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.016319 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.014567 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.018190 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.014549 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.018242 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.016889 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.019446 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | (+) 56983 | 0.007383 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | -0.008938 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | 0.009306 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | -0.011079 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | (-) 56990 | -0.006450 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.006908 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.012514 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.013749 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.015078 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.015701 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | 0.008473 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | 0.009913 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | -0.013335 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | 0.014614 |
| 4 1 1 1 | 6 50 1 4 | 6 218 | (+) 65764 | -0.008208 |
| 4 1 1 1 | 6 50 1 4 | 6 218 | (-) 65764 | 0.009106 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | -0.011377 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | 0.012734 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.009158 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.010360 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.007580 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.008851 |
| 4 1 1 1 | 2 50 2 4 | 18 218 | (-) 65776 | 0.006276 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.009514 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.016318 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.018190 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.018242 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.019446 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | -0.008938 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.011079 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | 0.008405 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | -0.009276 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | 0.007529 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | -0.008494 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | -0.006397 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.007292 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.009913 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | 0.006596 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.013335 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.014614 |
| 3 1 2 1 | 22 35 1 3 | 86 147 | (+) 56898 | -0.008208 |
| 3 1 2 1 | 22 35 1 3 | 86 147 | (-) 56898 | 0.009106 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | -0.011377 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.012734 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.009158 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.010360 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.007580 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.008851 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.011006 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.007385 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.011833 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | -0.008444 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.013280 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.011071 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.013119 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | (-) 57269 | 0.007230 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | -0.006655 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | 0.007939 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | 0.006596 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | 0.006903 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | (-) 65825 | -0.006450 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.010605 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.018167 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.020449 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.020914 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.022871 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | -0.010942 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.007794 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.013875 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.009148 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.011006 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | -0.011833 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.013280 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.013119 |
| 3 1 2 1 | 30 52 1 4 | 94 220 | (-) 66104 | 0.007230 |
| 2 1 3 1 | 3 35 1 3 | 98 147 | (-) 56910 | 0.006276 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | 0.008405 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | -0.009276 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | 0.007529 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | -0.008494 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | -0.006397 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.007292 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | -0.007654 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | -0.007989 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.007939 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | -0.006908 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.012514 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | -0.013749 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.015078 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.015701 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | 0.008473 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.014567 |
| 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | -0.007385 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.014549 |
| 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | 0.008444 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.016889 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.011071 |
| 4 2 1 2 | 7 10 3 1 | 39 234 | (+) 67813 | -0.007383 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | -0.009306 |
| 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | 0.006655 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9333
Printed all single excitations greater than 0.197523
Printed all double excitations greater than 0.006275
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8641 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4160 %
Double Excitation Contribution (+/-): 0.6396 % / 1.9444 %
||T1||/||T2|| : 6.1400
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 | 96 | | -0.544686 |
| 2 3 | 2 1 | 97 | | 0.374989 |
| 3 2 | 1 1 | 65 | | 0.544676 |
| 3 2 | 2 1 | 66 | | -0.374981 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | 0.007122 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.011524 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.019220 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.021381 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.021818 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.023727 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | -0.011351 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.008061 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | -0.014353 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | -0.007910 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | -0.008251 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.009893 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.009844 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.016948 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.015454 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.018867 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.015409 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.018874 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.017821 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.020080 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | (+) 56983 | 0.007771 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | -0.009198 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | 0.009779 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | -0.011397 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | (-) 56990 | -0.006612 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.007960 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.013151 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.013968 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.015186 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.015578 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | 0.008425 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | 0.009777 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.013797 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.015122 |
| 4 1 1 1 | 6 50 1 4 | 6 218 | (+) 65764 | 0.008491 |
| 4 1 1 1 | 6 50 1 4 | 6 218 | (-) 65764 | -0.009411 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | 0.011748 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | -0.013153 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.009448 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.010684 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.007834 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.009137 |
| 4 1 1 1 | 2 50 2 4 | 18 218 | (-) 65776 | -0.006459 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | -0.009894 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | 0.016948 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.018867 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.018875 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.020081 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | 0.009198 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.011398 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | -0.008221 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | 0.009093 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | -0.007349 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | 0.008311 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | -0.007127 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | -0.009777 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.013797 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.015121 |
| 3 1 2 1 | 22 35 1 3 | 86 147 | (+) 56898 | -0.008491 |
| 3 1 2 1 | 22 35 1 3 | 86 147 | (-) 56898 | 0.009411 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | -0.011747 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.013153 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.009448 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.010684 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.007834 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.009137 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.010965 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.007572 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.011670 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | -0.008698 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.013160 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.011302 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.012825 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | (-) 57269 | 0.007107 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | -0.006782 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | 0.007732 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | -0.007122 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | (-) 65825 | 0.006612 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | -0.011524 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | 0.019221 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.021381 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.021818 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.023727 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | 0.011351 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | 0.008061 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.014353 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | 0.009844 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.010965 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.011671 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.013160 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.012826 |
| 3 1 2 1 | 30 52 1 4 | 94 220 | (-) 66104 | -0.007107 |
| 2 1 3 1 | 3 35 1 3 | 98 147 | (-) 56910 | 0.006459 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | 0.008221 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | -0.009093 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | 0.007349 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | -0.008311 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.007126 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | 0.007910 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | 0.008251 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | -0.007732 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.007960 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.013151 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.013969 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.015186 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.015578 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | -0.008425 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.015455 |
| 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.007572 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.015409 |
| 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | -0.008698 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.017822 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.011302 |
| 4 2 1 2 | 7 10 3 1 | 39 234 | (+) 67813 | 0.007771 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.009780 |
| 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | -0.006782 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9448
Printed all single excitations greater than 0.197399
Printed all double excitations greater than 0.006430
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.7669 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2642 %
Double Excitation Contribution (+/-): 0.7695 % / 1.9662 %
||T1||/||T2|| : 5.9626
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 | 96 | | 0.430295 |
| 2 3 | 2 1 | 97 | | 0.499237 |
| 2 3 | 4 1 | 99 | | 0.213553 |
| 3 2 | 1 1 | 65 | | 0.430556 |
| 3 2 | 2 1 | 66 | | 0.499569 |
| 3 2 | 4 1 | 68 | | 0.213683 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.008996 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.015580 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.017606 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.017234 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.019461 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | -0.008500 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.007127 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | -0.011482 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.008163 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.021591 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.014487 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.014609 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.016000 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.016525 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.015068 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.015075 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.016744 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | -0.006734 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | 0.007753 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | -0.009169 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | -0.006667 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | 0.007941 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | 0.010460 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | -0.016443 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.018823 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.019471 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.021085 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | -0.010565 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | -0.006968 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.013029 |
| 4 1 1 1 | 5 38 4 3 | 53 150 | (-) 57243 | -0.007224 |
| 4 1 1 1 | 7 38 4 3 | 55 150 | (-) 57245 | -0.007547 |
| 4 1 1 1 | 1 43 2 3 | 17 155 | (-) 57837 | -0.006916 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | -0.012143 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | 0.013152 |
| 4 1 1 1 | 6 50 1 4 | 6 218 | (+) 65764 | -0.007519 |
| 4 1 1 1 | 6 50 1 4 | 6 218 | (-) 65764 | 0.008159 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | -0.009951 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | 0.011071 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.007704 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.008682 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.007026 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.008019 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.008158 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.014478 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.015990 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.015058 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.016734 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | -0.006730 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.009163 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | -0.011806 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | 0.012999 |
| 4 1 1 1 | 8 52 3 4 | 40 220 | (+) 66050 | -0.007187 |
| 4 1 1 1 | 8 52 3 4 | 40 220 | (-) 66050 | 0.008162 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | -0.010314 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | 0.011612 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | 0.008513 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | -0.009706 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | -0.006662 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | 0.007936 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | -0.013020 |
| 4 1 1 1 | 4 53 1 4 | 4 221 | (-) 66140 | -0.007219 |
| 4 1 1 1 | 6 53 1 4 | 6 221 | (-) 66142 | -0.007542 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.012151 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.013160 |
| 3 1 2 1 | 22 35 1 3 | 86 147 | (+) 56898 | -0.007524 |
| 3 1 2 1 | 22 35 1 3 | 86 147 | (-) 56898 | 0.008164 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | -0.009957 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.011078 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.007709 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.008687 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.007030 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.008024 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | 0.010114 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | -0.014396 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | -0.015510 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.016647 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | 0.010050 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.016942 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.015372 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.017738 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | (+) 57269 | 0.006702 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | (-) 57269 | -0.008812 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | 0.008667 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | -0.010419 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.008990 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.015571 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.017595 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.017224 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.019449 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | -0.008495 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.007122 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.011475 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.021577 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | 0.010107 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.014386 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.016636 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.016931 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.017727 |
| 3 1 2 1 | 30 52 1 4 | 94 220 | (-) 66104 | -0.008806 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | -0.011814 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | 0.013008 |
| 2 1 3 1 | 25 37 1 3 | 120 149 | (+) 57184 | -0.007192 |
| 2 1 3 1 | 25 37 1 3 | 120 149 | (-) 57184 | 0.008167 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | -0.010321 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | 0.011620 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | 0.008519 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | -0.009713 |
| 2 1 3 1 | 16 42 1 3 | 111 154 | (-) 57805 | 0.007047 |
| 2 1 3 1 | 17 42 1 3 | 112 154 | (-) 57806 | -0.007913 |
| 2 1 3 1 | 20 42 1 3 | 115 154 | (-) 57809 | 0.007951 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | -0.010412 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.010454 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.016431 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.018811 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.019458 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.021070 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | -0.010558 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | -0.006963 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.014600 |
| 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.015500 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.016515 |
| 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | -0.010042 |
| 4 2 1 2 | 16 1 2 1 | 32 225 | (-) 66672 | -0.006912 |
| 4 2 1 2 | 14 1 4 1 | 62 225 | (-) 66702 | 0.007043 |
| 4 2 1 2 | 15 1 4 1 | 63 225 | (-) 66703 | -0.007908 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.015066 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.015362 |
| 4 2 1 2 | 8 10 3 1 | 40 234 | (+) 67814 | -0.006698 |
| 3 2 2 2 | 2 1 1 1 | 66 225 | (-) 66706 | 0.007946 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | -0.007748 |
| 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | -0.008661 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.197245
Printed all double excitations greater than 0.006616
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= 0.432426
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.358366 9.751645
2 0.362493 9.863924
3 0.432421 11.766767
Converged root to diff. 0.000005 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -106.872848651389177
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7516 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5387 %
Double Excitation Contribution (+/-): 0.6040 % / 1.8573 %
||T1||/||T2|| : 6.2951
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 | 96 | | 0.528610 |
| 2 3 | 2 1 | 97 | | -0.384067 |
| 3 2 | 1 1 | 65 | | 0.528613 |
| 3 2 | 2 1 | 66 | | -0.384071 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | 0.006903 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.010605 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.018168 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.020449 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.020914 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.022872 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | -0.010942 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.007794 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | -0.013875 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | -0.007654 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | -0.007989 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.009514 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.009148 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.016319 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.014567 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.018190 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.014549 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.018242 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.016889 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.019446 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | (+) 56983 | 0.007383 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | -0.008938 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | 0.009306 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | -0.011079 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | (-) 56990 | -0.006450 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.006908 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.012514 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.013749 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.015078 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.015701 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | 0.008473 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | 0.009913 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | -0.013335 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | 0.014614 |
| 4 1 1 1 | 6 50 1 4 | 6 218 | (+) 65764 | -0.008208 |
| 4 1 1 1 | 6 50 1 4 | 6 218 | (-) 65764 | 0.009106 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | -0.011377 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | 0.012735 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.009158 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.010360 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.007580 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.008851 |
| 4 1 1 1 | 2 50 2 4 | 18 218 | (-) 65776 | 0.006276 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.009514 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.016319 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.018190 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.018242 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.019446 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | -0.008938 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.011079 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | 0.008405 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | -0.009276 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | 0.007529 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | -0.008493 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | -0.006397 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.007292 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.009912 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | 0.006596 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.013335 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.014614 |
| 3 1 2 1 | 22 35 1 3 | 86 147 | (+) 56898 | -0.008208 |
| 3 1 2 1 | 22 35 1 3 | 86 147 | (-) 56898 | 0.009106 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | -0.011377 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.012735 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.009158 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.010360 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.007580 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.008851 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.011006 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.007385 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.011833 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | -0.008444 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.013280 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.011071 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.013119 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | (-) 57269 | 0.007230 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | -0.006655 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | 0.007939 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | 0.006596 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | 0.006903 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | (-) 65825 | -0.006450 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.010605 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.018168 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.020449 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.020914 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.022872 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | -0.010942 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.007794 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.013875 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.009148 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.011006 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | -0.011832 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.013280 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.013119 |
| 3 1 2 1 | 30 52 1 4 | 94 220 | (-) 66104 | 0.007230 |
| 2 1 3 1 | 3 35 1 3 | 98 147 | (-) 56910 | 0.006276 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | 0.008405 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | -0.009276 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | 0.007529 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | -0.008494 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | -0.006397 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.007292 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | -0.007654 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | -0.007989 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.007939 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | -0.006908 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.012514 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | -0.013748 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.015078 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.015700 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | 0.008473 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.014567 |
| 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | -0.007385 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.014549 |
| 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | 0.008444 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.016889 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.011071 |
| 4 2 1 2 | 7 10 3 1 | 39 234 | (+) 67813 | -0.007383 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | -0.009306 |
| 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | 0.006655 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9333
Printed all single excitations greater than 0.197523
Printed all double excitations greater than 0.006275
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8639 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4160 %
Double Excitation Contribution (+/-): 0.6396 % / 1.9444 %
||T1||/||T2|| : 6.1400
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 | 96 | | -0.544686 |
| 2 3 | 2 1 | 97 | | 0.374989 |
| 3 2 | 1 1 | 65 | | 0.544676 |
| 3 2 | 2 1 | 66 | | -0.374981 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | 0.007122 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.011524 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.019220 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.021381 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.021818 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.023727 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | -0.011351 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.008061 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | -0.014353 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | -0.007910 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | -0.008251 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.009893 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.009844 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.016948 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.015454 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.018867 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.015409 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.018874 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.017821 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.020080 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | (+) 56983 | 0.007771 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | -0.009198 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | 0.009779 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | -0.011397 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | (-) 56990 | -0.006612 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.007960 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.013151 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.013968 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.015186 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.015578 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | 0.008425 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | 0.009777 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.013797 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.015122 |
| 4 1 1 1 | 6 50 1 4 | 6 218 | (+) 65764 | 0.008491 |
| 4 1 1 1 | 6 50 1 4 | 6 218 | (-) 65764 | -0.009411 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | 0.011748 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | -0.013153 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.009448 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.010684 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.007834 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.009137 |
| 4 1 1 1 | 2 50 2 4 | 18 218 | (-) 65776 | -0.006459 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | -0.009894 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | 0.016948 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.018867 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.018875 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.020081 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | 0.009198 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.011398 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | -0.008221 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | 0.009093 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | -0.007349 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | 0.008311 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | -0.007127 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | -0.009777 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.013797 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.015121 |
| 3 1 2 1 | 22 35 1 3 | 86 147 | (+) 56898 | -0.008491 |
| 3 1 2 1 | 22 35 1 3 | 86 147 | (-) 56898 | 0.009411 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | -0.011747 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.013153 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.009448 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.010684 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.007834 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.009137 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.010965 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.007572 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.011670 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | -0.008698 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.013160 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.011302 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.012825 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | (-) 57269 | 0.007107 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | -0.006782 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | 0.007732 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | -0.007122 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | (-) 65825 | 0.006612 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | -0.011524 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | 0.019221 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.021381 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.021818 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.023727 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | 0.011351 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | 0.008061 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.014353 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | 0.009844 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.010965 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.011671 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.013160 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.012826 |
| 3 1 2 1 | 30 52 1 4 | 94 220 | (-) 66104 | -0.007107 |
| 2 1 3 1 | 3 35 1 3 | 98 147 | (-) 56910 | 0.006459 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | 0.008221 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | -0.009093 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | 0.007349 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | -0.008311 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.007126 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | 0.007910 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | 0.008251 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | -0.007732 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.007960 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.013151 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.013969 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.015186 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.015578 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | -0.008425 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.015455 |
| 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.007572 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.015409 |
| 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | -0.008698 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.017822 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.011302 |
| 4 2 1 2 | 7 10 3 1 | 39 234 | (+) 67813 | 0.007771 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.009780 |
| 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | -0.006782 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9448
Printed all single excitations greater than 0.197399
Printed all double excitations greater than 0.006430
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.7668 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2642 %
Double Excitation Contribution (+/-): 0.7695 % / 1.9662 %
||T1||/||T2|| : 5.9626
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 | 96 | | 0.430289 |
| 2 3 | 2 1 | 97 | | 0.499241 |
| 2 3 | 4 1 | 99 | | 0.213554 |
| 3 2 | 1 1 | 65 | | 0.430551 |
| 3 2 | 2 1 | 66 | | 0.499573 |
| 3 2 | 4 1 | 68 | | 0.213685 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.008996 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.015580 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.017605 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.017234 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.019460 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | -0.008500 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.007127 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | -0.011482 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.008163 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.021590 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.014487 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.014609 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.015999 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.016525 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.015067 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.015075 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.016744 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | -0.006734 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | 0.007753 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | -0.009169 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | -0.006667 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | 0.007941 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | 0.010460 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | -0.016443 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.018823 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.019471 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.021085 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | -0.010565 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | -0.006968 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.013029 |
| 4 1 1 1 | 5 38 4 3 | 53 150 | (-) 57243 | -0.007224 |
| 4 1 1 1 | 7 38 4 3 | 55 150 | (-) 57245 | -0.007547 |
| 4 1 1 1 | 1 43 2 3 | 17 155 | (-) 57837 | -0.006916 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | -0.012143 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | 0.013152 |
| 4 1 1 1 | 6 50 1 4 | 6 218 | (+) 65764 | -0.007519 |
| 4 1 1 1 | 6 50 1 4 | 6 218 | (-) 65764 | 0.008159 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | -0.009951 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | 0.011071 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.007704 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.008681 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.007026 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.008019 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.008158 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.014478 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.015990 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.015058 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.016734 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | -0.006730 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.009163 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | -0.011806 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | 0.012999 |
| 4 1 1 1 | 8 52 3 4 | 40 220 | (+) 66050 | -0.007187 |
| 4 1 1 1 | 8 52 3 4 | 40 220 | (-) 66050 | 0.008162 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | -0.010314 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | 0.011612 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | 0.008513 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | -0.009706 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | -0.006662 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | 0.007936 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | -0.013020 |
| 4 1 1 1 | 4 53 1 4 | 4 221 | (-) 66140 | -0.007219 |
| 4 1 1 1 | 6 53 1 4 | 6 221 | (-) 66142 | -0.007542 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.012151 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.013160 |
| 3 1 2 1 | 22 35 1 3 | 86 147 | (+) 56898 | -0.007524 |
| 3 1 2 1 | 22 35 1 3 | 86 147 | (-) 56898 | 0.008164 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | -0.009957 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.011078 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.007709 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.008687 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.007030 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.008024 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | 0.010114 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | -0.014396 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | -0.015510 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.016647 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | 0.010050 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.016942 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.015373 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.017739 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | (+) 57269 | 0.006702 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | (-) 57269 | -0.008812 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | 0.008667 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | -0.010419 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.008990 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.015571 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.017595 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.017224 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.019449 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | -0.008495 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.007122 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.011475 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.021577 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | 0.010107 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.014386 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.016636 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.016931 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.017727 |
| 3 1 2 1 | 30 52 1 4 | 94 220 | (-) 66104 | -0.008806 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | -0.011814 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | 0.013008 |
| 2 1 3 1 | 25 37 1 3 | 120 149 | (+) 57184 | -0.007192 |
| 2 1 3 1 | 25 37 1 3 | 120 149 | (-) 57184 | 0.008167 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | -0.010321 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | 0.011620 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | 0.008519 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | -0.009713 |
| 2 1 3 1 | 16 42 1 3 | 111 154 | (-) 57805 | 0.007047 |
| 2 1 3 1 | 17 42 1 3 | 112 154 | (-) 57806 | -0.007913 |
| 2 1 3 1 | 20 42 1 3 | 115 154 | (-) 57809 | 0.007951 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | -0.010412 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.010454 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.016431 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.018811 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.019458 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.021070 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | -0.010558 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | -0.006964 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.014600 |
| 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.015500 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.016515 |
| 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | -0.010042 |
| 4 2 1 2 | 16 1 2 1 | 32 225 | (-) 66672 | -0.006912 |
| 4 2 1 2 | 14 1 4 1 | 62 225 | (-) 66702 | 0.007043 |
| 4 2 1 2 | 15 1 4 1 | 63 225 | (-) 66703 | -0.007908 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.015065 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.015362 |
| 4 2 1 2 | 8 10 3 1 | 40 234 | (+) 67814 | -0.006698 |
| 3 2 2 2 | 2 1 1 1 | 66 225 | (-) 66706 | 0.007946 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | -0.007748 |
| 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | -0.008661 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.197245
Printed all double excitations greater than 0.006616
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= 0.362493
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.358321 9.750413
2 0.362472 9.863377
Converged root to diff. 0.000020 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -106.942796967159495
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7504 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5912 %
Double Excitation Contribution (+/-): 0.5897 % / 1.8191 %
||T1||/||T2|| : 6.3651
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 | 96 | | 0.528827 |
| 2 3 | 2 1 | 97 | | -0.384129 |
| 3 2 | 1 1 | 65 | | 0.528824 |
| 3 2 | 2 1 | 66 | | -0.384129 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | 0.006887 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.010366 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.017830 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.020137 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.020637 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.022691 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | -0.010857 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.007765 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | -0.013832 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | -0.007643 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | -0.007988 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.009243 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.008913 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.015942 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.014250 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.017848 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.014269 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.017939 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.016686 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.019251 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | (+) 56983 | 0.007295 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | -0.008846 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | 0.009262 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | -0.011034 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | (-) 56990 | -0.006448 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.006752 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.012304 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.013558 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.014907 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.015590 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | 0.008416 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | 0.009883 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | -0.013015 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | 0.014307 |
| 4 1 1 1 | 6 50 1 4 | 6 218 | (+) 65764 | -0.008072 |
| 4 1 1 1 | 6 50 1 4 | 6 218 | (-) 65764 | 0.008977 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | -0.011228 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | 0.012590 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.009089 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.010293 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.007534 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.008807 |
| 4 1 1 1 | 2 50 2 4 | 18 218 | (-) 65776 | 0.006260 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.009243 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.015942 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.017848 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.017939 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.019251 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | -0.008846 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.011034 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | 0.008218 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | -0.009098 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | 0.007441 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | -0.008408 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | -0.006354 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.007250 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.009883 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | 0.006562 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.013015 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.014307 |
| 3 1 2 1 | 22 35 1 3 | 86 147 | (+) 56898 | -0.008072 |
| 3 1 2 1 | 22 35 1 3 | 86 147 | (-) 56898 | 0.008977 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | -0.011228 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.012590 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.009089 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.010293 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.007534 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.008807 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.010780 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.007238 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.011632 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | -0.008308 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.013099 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.010948 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.013005 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | (-) 57269 | 0.007169 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | -0.006625 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | 0.007910 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | 0.006562 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | 0.006887 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | (-) 65825 | -0.006448 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.010366 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.017830 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.020137 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.020637 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.022691 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | -0.010857 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.007765 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.013832 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.008913 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.010780 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | -0.011632 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.013099 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.013005 |
| 3 1 2 1 | 30 52 1 4 | 94 220 | (-) 66104 | 0.007169 |
| 2 1 3 1 | 3 35 1 3 | 98 147 | (-) 56910 | 0.006260 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | 0.008218 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | -0.009098 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | 0.007441 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | -0.008408 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | -0.006354 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.007250 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | -0.007643 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | -0.007988 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.007910 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | -0.006752 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.012304 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | -0.013558 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.014907 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.015590 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | 0.008416 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.014250 |
| 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | -0.007238 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.014269 |
| 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | 0.008308 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.016686 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.010948 |
| 4 2 1 2 | 7 10 3 1 | 39 234 | (+) 67813 | -0.007295 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | -0.009262 |
| 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | 0.006625 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9334
Printed all single excitations greater than 0.197577
Printed all double excitations greater than 0.006208
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8634 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4708 %
Double Excitation Contribution (+/-): 0.6241 % / 1.9051 %
||T1||/||T2|| : 6.2079
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 | 96 | | -0.544947 |
| 2 3 | 2 1 | 97 | | 0.374999 |
| 3 2 | 1 1 | 65 | | 0.544947 |
| 3 2 | 2 1 | 66 | | -0.374998 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | 0.007105 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.011307 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.018890 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.021064 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.021539 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.023540 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | -0.011265 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.008030 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | -0.014311 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | -0.007900 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | -0.008252 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | (-) 56961 | 0.006376 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.009618 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.009596 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.016565 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.015122 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.018515 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.015118 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.018565 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.017609 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.019879 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | (+) 56983 | 0.007679 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | -0.009104 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | 0.009733 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | -0.011353 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | (-) 56990 | -0.006611 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.007849 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.012965 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.013786 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.015020 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.015465 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | 0.008367 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | 0.009746 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.013463 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.014800 |
| 4 1 1 1 | 6 50 1 4 | 6 218 | (+) 65764 | 0.008351 |
| 4 1 1 1 | 6 50 1 4 | 6 218 | (-) 65764 | -0.009277 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | 0.011592 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | -0.013002 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.009376 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.010615 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.007788 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.009092 |
| 4 1 1 1 | 2 50 2 4 | 18 218 | (-) 65776 | -0.006442 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | -0.009618 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | 0.016564 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.018515 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.018565 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.019879 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | 0.009104 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.011353 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | -0.008033 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | 0.008913 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | -0.007259 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | 0.008224 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | -0.007083 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | -0.009746 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.013463 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.014800 |
| 3 1 2 1 | 22 35 1 3 | 86 147 | (+) 56898 | -0.008351 |
| 3 1 2 1 | 22 35 1 3 | 86 147 | (-) 56898 | 0.009277 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | -0.011592 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.013002 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.009376 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.010615 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.007788 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.009092 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.010749 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.007421 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.011475 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | -0.008560 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.012984 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.011177 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.012711 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | (-) 57269 | 0.007045 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | -0.006750 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | 0.007701 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | -0.007105 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | (-) 65825 | 0.006611 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | -0.011307 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | 0.018890 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.021064 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.021539 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.023540 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | 0.011265 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | 0.008030 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.014311 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | 0.009596 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.010749 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.011475 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.012984 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.012711 |
| 3 1 2 1 | 30 52 1 4 | 94 220 | (-) 66104 | -0.007045 |
| 2 1 3 1 | 3 35 1 3 | 98 147 | (-) 56910 | 0.006442 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | 0.008033 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | -0.008913 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | 0.007259 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | -0.008224 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.007083 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | 0.007900 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | 0.008252 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | (-) 65858 | -0.006376 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | -0.007701 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.007849 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.012965 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.013786 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.015020 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.015465 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | -0.008367 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.015122 |
| 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.007421 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.015118 |
| 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | -0.008560 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.017609 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.011177 |
| 4 2 1 2 | 7 10 3 1 | 39 234 | (+) 67813 | 0.007679 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.009733 |
| 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | -0.006750 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9450
Printed all single excitations greater than 0.197455
Printed all double excitations greater than 0.006361
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.358321
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.358333 9.750732
Converged root to diff. -0.000012 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -106.946936577177937
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7507 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5944 %
Double Excitation Contribution (+/-): 0.5888 % / 1.8168 %
||T1||/||T2|| : 6.3694
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 | 96 | | 0.528819 |
| 2 3 | 2 1 | 97 | | -0.384147 |
| 3 2 | 1 1 | 65 | | 0.528816 |
| 3 2 | 2 1 | 66 | | -0.384146 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | 0.006883 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.010350 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.017811 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.020117 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.020622 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.022678 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | -0.010853 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.007761 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | -0.013828 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | -0.007642 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | -0.007987 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.009230 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.008901 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.015923 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.014233 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.017828 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.014256 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.017924 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.016674 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.019239 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | (+) 56983 | 0.007292 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | -0.008842 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | 0.009259 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | -0.011031 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | (-) 56990 | -0.006447 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.006743 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.012293 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.013549 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.014898 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.015583 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | 0.008412 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | 0.009881 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | -0.013000 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | 0.014289 |
| 4 1 1 1 | 6 50 1 4 | 6 218 | (+) 65764 | -0.008065 |
| 4 1 1 1 | 6 50 1 4 | 6 218 | (-) 65764 | 0.008969 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | -0.011219 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | 0.012580 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.009082 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.010286 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.007531 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.008803 |
| 4 1 1 1 | 2 50 2 4 | 18 218 | (-) 65776 | 0.006256 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.009230 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.015923 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.017828 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.017924 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.019239 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | -0.008843 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.011031 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | 0.008212 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | -0.009090 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | 0.007435 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | -0.008402 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | -0.006350 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.007246 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.009881 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | 0.006560 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.012999 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.014289 |
| 3 1 2 1 | 22 35 1 3 | 86 147 | (+) 56898 | -0.008065 |
| 3 1 2 1 | 22 35 1 3 | 86 147 | (-) 56898 | 0.008969 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | -0.011219 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.012580 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.009082 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.010286 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.007531 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.008803 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.010770 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.007230 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.011623 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | -0.008299 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.013089 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.010941 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.012997 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | (-) 57269 | 0.007166 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | -0.006622 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | 0.007908 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | 0.006560 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | 0.006883 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | (-) 65825 | -0.006447 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.010350 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.017811 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.020117 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.020622 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.022679 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | -0.010853 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.007761 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.013828 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.008901 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.010770 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | -0.011623 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.013089 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.012997 |
| 3 1 2 1 | 30 52 1 4 | 94 220 | (-) 66104 | 0.007166 |
| 2 1 3 1 | 3 35 1 3 | 98 147 | (-) 56910 | 0.006256 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | 0.008212 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | -0.009090 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | 0.007435 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | -0.008402 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | -0.006349 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.007246 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | -0.007642 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | -0.007987 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.007908 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | -0.006743 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.012293 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | -0.013549 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.014898 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.015583 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | 0.008412 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.014233 |
| 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | -0.007230 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.014256 |
| 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | 0.008299 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.016674 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.010941 |
| 4 2 1 2 | 7 10 3 1 | 39 234 | (+) 67813 | -0.007292 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | -0.009259 |
| 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | 0.006622 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9334
Printed all single excitations greater than 0.197580
Printed all double excitations greater than 0.006204
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -106.9237565494
Total MP2 energy: -107.2936855870
Total CC2 energy: -107.2971318777
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2450874 | 6.66917 | 53790.465 | 92.61 |
| ^1A1 | 2 | 0.3251349 | 8.84737 | 71358.868 | 92.51 |
| ^1A1 | 3 | 0.3342672 | 9.09587 | 73363.164 | 93.10 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2443667 | 6.64956 | 53632.295 | 97.04 |
| ^3A1 | 2 | 0.3229081 | 8.78678 | 70870.139 | 97.05 |
| ^3A1 | 3 | 0.3283474 | 8.93479 | 72063.920 | 97.66 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2657057 | 7.23022 | 58315.652 | 92.83 |
| ^1B1 | 2 | 0.3151515 | 8.57571 | 69167.763 | 92.57 |
| ^1B1 | 3 | 0.3455439 | 9.40273 | 75838.129 | 92.88 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2648234 | 7.20621 | 58122.023 | 97.46 |
| ^3B1 | 2 | 0.3140916 | 8.54687 | 68935.148 | 97.09 |
| ^3B1 | 3 | 0.3437750 | 9.35459 | 75449.894 | 97.37 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2657057 | 7.23022 | 58315.652 | 92.83 |
| ^1B2 | 2 | 0.3151515 | 8.57571 | 69167.763 | 92.57 |
| ^1B2 | 3 | 0.3455439 | 9.40273 | 75838.129 | 92.88 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2648234 | 7.20621 | 58122.023 | 97.46 |
| ^3B2 | 2 | 0.3140916 | 8.54687 | 68935.148 | 97.09 |
| ^3B2 | 3 | 0.3437750 | 9.35459 | 75449.894 | 97.37 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3342677 | 9.09589 | 73363.276 | 92.86 |
| ^1A2 | 2 | 0.3354596 | 9.12832 | 73624.861 | 93.07 |
| ^1A2 | 3 | 0.4012133 | 10.91757 | 88056.135 | 92.62 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3323720 | 9.04430 | 72947.219 | 97.54 |
| ^3A2 | 2 | 0.3351797 | 9.12070 | 73563.450 | 97.42 |
| ^3A2 | 3 | 0.4000434 | 10.88574 | 87799.384 | 97.27 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -107.0520444834
2 ^1A1 -106.9719969484
3 ^1A1 -106.9628647065
1 ^3A1 -107.0527651608
2 ^3A1 -106.9742237617
3 ^3A1 -106.9687844958
1 ^1B1 -107.0314262141
2 ^1B1 -106.9819803567
3 ^1B1 -106.9515879320
1 ^3B1 -107.0323084529
2 ^3B1 -106.9830402291
3 ^3B1 -106.9533568639
1 ^1B2 -107.0314262141
2 ^1B2 -106.9819803567
3 ^1B2 -106.9515879320
1 ^3B2 -107.0323084529
2 ^3B2 -106.9830402291
3 ^3B2 -106.9533568639
1 ^1A2 -106.9628641930
2 ^1A2 -106.9616723240
3 ^1A2 -106.8959186009
1 ^3A2 -106.9647598909
2 ^3A2 -106.9619521338
3 ^3A2 -106.8970884436
Total SCF energy: -106.9237565494
Total RSTAR energy: -107.2971318777
Total CCSD energy: -107.2951925385
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2838786 | 7.72473 | 62304.144 | 95.51 |
| ^1A1 | 2 | 0.3619014 | 9.84784 | 79428.181 | 95.52 |
| ^1A1 | 3 | 0.3658200 | 9.95447 | 80288.220 | 95.59 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2820525 | 7.67504 | 61903.377 | 98.38 |
| ^3A1 | 2 | 0.3511227 | 9.55453 | 77062.524 | 98.70 |
| ^3A1 | 3 | 0.3623453 | 9.85992 | 79525.606 | 98.44 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2950747 | 8.02939 | 64761.419 | 95.37 |
| ^1B1 | 2 | 0.3528537 | 9.60164 | 77442.426 | 95.58 |
| ^1B1 | 3 | 0.3764051 | 10.24250 | 82611.360 | 95.55 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2918151 | 7.94069 | 64046.007 | 98.50 |
| ^3B1 | 2 | 0.3505735 | 9.53959 | 76941.996 | 98.47 |
| ^3B1 | 3 | 0.3734743 | 10.16275 | 81968.134 | 98.52 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2950747 | 8.02939 | 64761.419 | 95.37 |
| ^1B2 | 2 | 0.3528537 | 9.60164 | 77442.426 | 95.58 |
| ^1B2 | 3 | 0.3764051 | 10.24250 | 82611.360 | 95.55 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2918151 | 7.94069 | 64046.007 | 98.50 |
| ^3B2 | 2 | 0.3505735 | 9.53959 | 76941.996 | 98.47 |
| ^3B2 | 3 | 0.3734743 | 10.16275 | 81968.134 | 98.52 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3619021 | 9.84786 | 79428.337 | 95.39 |
| ^1A2 | 2 | 0.3632429 | 9.88434 | 79722.608 | 95.62 |
| ^1A2 | 3 | 0.4345346 | 11.82429 | 95369.319 | 95.50 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3580741 | 9.74369 | 78588.187 | 98.61 |
| ^3A2 | 2 | 0.3627372 | 9.87058 | 79611.613 | 98.53 |
| ^3A2 | 3 | 0.4329624 | 11.78151 | 95024.263 | 98.51 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -107.0113139691
2 ^1A1 -106.9332911121
3 ^1A1 -106.9293724888
1 ^3A1 -107.0131399964
2 ^3A1 -106.9440698421
3 ^3A1 -106.9328472129
1 ^1B1 -107.0001177996
2 ^1B1 -106.9423388814
3 ^1B1 -106.9187874838
1 ^3B1 -107.0033774541
2 ^3B1 -106.9446190051
3 ^3B1 -106.9217182364
1 ^1B2 -107.0001177996
2 ^1B2 -106.9423388814
3 ^1B2 -106.9187874838
1 ^3B2 -107.0033774541
2 ^3B2 -106.9446190051
3 ^3B2 -106.9217182364
1 ^1A2 -106.9332904031
2 ^1A2 -106.9319496066
3 ^1A2 -106.8606579459
1 ^3A2 -106.9371184093
2 ^3A2 -106.9324553358
3 ^3A2 -106.8622301331
Total SCF energy: -106.9237565494
Total RSTAR energy: -107.2951925385
Total CC3 energy: -107.3052693964
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2798731 | 7.61574 | 61425.054 | 91.84 |
| ^1A1 | 2 | 0.3614211 | 9.83477 | 79322.765 | 92.77 |
| ^1A1 | 3 | 0.3628744 | 9.87431 | 79641.722 | 92.01 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2784504 | 7.57702 | 61112.796 | 96.78 |
| ^3A1 | 2 | 0.3523083 | 9.58680 | 77322.724 | 97.76 |
| ^3A1 | 3 | 0.3600861 | 9.79844 | 79029.762 | 96.92 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2934323 | 7.98470 | 64400.935 | 92.22 |
| ^1B1 | 2 | 0.3501436 | 9.52789 | 76847.644 | 92.11 |
| ^1B1 | 3 | 0.3756685 | 10.22246 | 82449.712 | 92.49 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2911578 | 7.92281 | 63901.753 | 97.32 |
| ^3B1 | 2 | 0.3483598 | 9.47935 | 76456.148 | 97.07 |
| ^3B1 | 3 | 0.3731513 | 10.15396 | 81897.250 | 97.35 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2934323 | 7.98470 | 64400.935 | 92.22 |
| ^1B2 | 2 | 0.3501436 | 9.52789 | 76847.644 | 92.11 |
| ^1B2 | 3 | 0.3756685 | 10.22246 | 82449.712 | 92.49 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2911578 | 7.92281 | 63901.753 | 97.32 |
| ^3B2 | 2 | 0.3483598 | 9.47935 | 76456.148 | 97.07 |
| ^3B2 | 3 | 0.3731513 | 10.15396 | 81897.250 | 97.35 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3614235 | 9.83483 | 79323.294 | 92.52 |
| ^1A2 | 2 | 0.3628101 | 9.87257 | 79627.616 | 92.71 |
| ^1A2 | 3 | 0.4337226 | 11.80219 | 95191.110 | 92.34 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3583328 | 9.75073 | 78644.963 | 97.59 |
| ^3A2 | 2 | 0.3624724 | 9.86338 | 79553.502 | 97.47 |
| ^3A2 | 3 | 0.4324207 | 11.76677 | 94905.383 | 97.26 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -107.0253962542
2 ^1A1 -106.9438482806
3 ^1A1 -106.9423950068
1 ^3A1 -107.0268190089
2 ^3A1 -106.9529611397
3 ^3A1 -106.9451833033
1 ^1B1 -107.0118371426
2 ^1B1 -106.9551257656
3 ^1B1 -106.9296008626
1 ^3B1 -107.0141115823
2 ^3B1 -106.9569095507
3 ^3B1 -106.9321180651
1 ^1B2 -107.0118371426
2 ^1B2 -106.9551257656
3 ^1B2 -106.9296008626
1 ^3B2 -107.0141115823
2 ^3B2 -106.9569095507
3 ^3B2 -106.9321180651
1 ^1A2 -106.9438458736
2 ^1A2 -106.9424592788
3 ^1A2 -106.8715467820
1 ^3A2 -106.9469365772
2 ^3A2 -106.9427969672
3 ^3A2 -106.8728486514
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 50028.353 16049.822
Date and time (Linux) : Thu Jan 23 02:48:37 2020
Host name : nazare078.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 13 hours 53 minutes 55 seconds
Total wall time used in DALTON: 4 hours 27 minutes 32 seconds
Date and time (Linux) : Thu Jan 23 02:48:37 2020
Host name : nazare078.cluster
Reference in New Issue Copy Permalink