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BSE-PES/Data/diatomics/LIF/QZ-FC/lif_lif-34.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Jan 22 22:05:30 2020
Host name : nazare072.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/LIF/QZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
2 0
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVQZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=3.0 Atoms=1
Li 0.0000000 0.0000000000 0.000
Charge=9.0 Atoms=1
F 0.00000000 0.0000000000 3.400
*******************************************************************
*********** 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 0.91696943 Isotope 1
3 : 0.00000000 0.00000000 -2.48303057 Isotope 1
The following elements were found: X Y
SYMGRP: Point group information
-------------------------------
@ Full point group is: C(oo,v)
@ Represented as: C2v
@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
* Group multiplication table
| E C2z Oxz Oyz
-----+--------------------
E | E C2z Oxz Oyz
C2z | C2z E Oyz Oxz
Oxz | Oxz Oyz E C2z
Oyz | Oyz Oxz C2z E
* Character table
| E C2z Oxz Oyz
-----+--------------------
A1 | 1 1 1 1
B1 | 1 -1 1 -1
B2 | 1 -1 -1 1
A2 | 1 1 -1 -1
* Direct product table
| A1 B1 B2 A2
-----+--------------------
A1 | A1 B1 B2 A2
B1 | B1 A1 A2 B2
B2 | B2 A2 A1 B1
A2 | A2 B2 B1 A1
Isotopic Masses
---------------
Li 7.016005
F 18.998403
Total mass: 26.014408 amu
Natural abundance: 92.500 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 2
Total number of atoms: 2
Basis set used is "cc-pVQZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
Li 1 3.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
F 1 9.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
----------------------------------------------------------------------
total: 2 12.0000 166 140
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -2.4830305652
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.9169694348
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 : 1.799203 0.000000
Max interatomic separation is 1.7992 Angstrom ( 3.4000 Bohr)
between atoms 2 and 1, "F " and "Li ".
Min YX interatomic separation is 1.7992 Angstrom ( 3.4000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F Li 1.799203
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 16.586438 0.000000 1.000000 0.000000
IC 16.586438 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 30469.41 MHz ( 1.016350 cm-1)
@ Nuclear repulsion energy : 7.941176470588 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 0.80363322 2.04263176 6.81348616
Time used in DERHAM is 0.11 seconds
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 11673137 ( 24.0% )
HERMIT - Megabytes written: 133.668
Time used in TWOINT is 4.13 seconds
Total CPU time used in HERMIT: 4.42 seconds
Total wall time used in HERMIT: 1.12 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
-26.383016 -2.485036 -1.599388 -0.728480 -0.183492
-0.109788
Huckel EWMO eigenvalues for symmetry : 2
-0.734363 -0.125637
Huckel EWMO eigenvalues for symmetry : 3
-0.734363 -0.125637
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Jan 22 22:05:31 2020
Host name : nazare072.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 12
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 140 | 60 32 32 16
@ Number of basis functions 140 | 60 32 32 16
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 6 | 4 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 12 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 1.16 seconds
WALL time used in FORMSUP is 0.58 seconds
@ 1 -106.870605684 1.83D+00 -1.07D+02 4 1 1 0
Virial theorem: -V/T = 1.975123
@ MULPOP Li 0.90; F -0.90;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -106.949645564 9.82D-01 -7.90D-02 4 1 1 0
Virial theorem: -V/T = 2.017563
@ MULPOP Li 0.62; F -0.62;
2 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 3 -106.977610153 8.01D-02 -2.80D-02 4 1 1 0
Virial theorem: -V/T = 2.002351
@ MULPOP Li 0.63; F -0.63;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -106.978213964 2.25D-02 -6.04D-04 4 1 1 0
Virial theorem: -V/T = 2.001199
@ MULPOP Li 0.62; F -0.62;
4 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 5 -106.978269471 4.07D-03 -5.55D-05 4 1 1 0
Virial theorem: -V/T = 2.001399
@ MULPOP Li 0.62; F -0.62;
-----------------------------------------------------------------------------
@ 6 -106.978273184 9.51D-04 -3.71D-06 4 1 1 0
Virial theorem: -V/T = 2.001388
@ MULPOP Li 0.62; F -0.62;
-----------------------------------------------------------------------------
@ 7 -106.978273347 2.14D-04 -1.62D-07 4 1 1 0
Virial theorem: -V/T = 2.001387
@ MULPOP Li 0.62; F -0.62;
-----------------------------------------------------------------------------
@ 8 -106.978273352 5.71D-05 -5.92D-09 4 1 1 0
Virial theorem: -V/T = 2.001390
@ MULPOP Li 0.62; F -0.62;
-----------------------------------------------------------------------------
@ 9 -106.978273353 8.16D-06 -6.59D-10 4 1 1 0
Virial theorem: -V/T = 2.001389
@ MULPOP Li 0.62; F -0.62;
-----------------------------------------------------------------------------
@ 10 -106.978273353 1.17D-06 -1.65D-11 4 1 1 0
Virial theorem: -V/T = 2.001389
@ MULPOP Li 0.62; F -0.62;
-----------------------------------------------------------------------------
@ 11 -106.978273353 3.54D-07 -3.55D-13 4 1 1 0
@ *** DIIS converged in 11 iterations !
@ Converged SCF energy, gradient: -106.978273353160 3.54D-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 -26.09527861 -2.46838932 -1.35063311 -0.46878382 -0.01456755
0.04637019 0.05431037 0.13009075 0.16224760 0.17558812
0.22807121 0.33082719 0.40772498 0.44671999 0.48452277
0.50137720 0.62422480 0.66974633 0.79763133 0.83610835
0.97989843 1.09329451 1.21729300 1.22521129
2 B1 -0.45147878 0.02889519 0.09831064 0.19814992 0.27450719
0.45324106 0.47848801 0.58269078 0.64844780 0.91265624
0.99292086 1.23182852 1.33017049 1.34345093 1.43812109
1.45564265 1.96714541 2.42648538 2.69240760 4.27935800
4.73780218
3 B2 -0.45147878 0.02889519 0.09831064 0.19814992 0.27450719
0.45324106 0.47848801 0.58269078 0.64844780 0.91265624
0.99292086 1.23182852 1.33017049 1.34345093 1.43812109
1.45564265 1.96714541 2.42648538 2.69240760 4.27935800
4.73780218
4 A2 0.16224760 0.44671999 0.50137720 0.97989843 1.21729300
1.22521129 1.33580994 1.95325504 2.04426721 4.82653027
5.66420612 12.15750951 12.16003923 15.21336463 15.50226792
31.70381058
E(LUMO) : -0.01456755 au (symmetry 1)
- E(HOMO) : -0.45147878 au (symmetry 2)
------------------------------------------
gap : 0.43691123 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 2.470 0.910
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -106.978273353160
@ Nuclear repulsion: 7.941176470588
@ Electronic energy: -114.919449823748
@ Final gradient norm: 0.000000354111
Date and time (Linux) : Wed Jan 22 22:05:32 2020
Host name : nazare072.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 22Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :s 0.0000 1.0040 -0.0183 0.0074 -0.0040 -0.0417 0.0399
2 Li :s 0.0000 0.0115 0.0277 -0.1093 -0.1326 0.0703 0.0478
3 Li :s 0.0002 0.0248 0.0306 -0.3306 -6.8336 -26.0076 24.9273
4 Li :s 0.0000 -0.0005 0.0301 0.3155 11.9926 46.6756 -44.1701
5 Li :s -0.0000 0.0001 -0.0013 -0.0094 -1.9612 -4.7011 4.8248
6 Li :pz 0.0000 -0.0224 0.0122 -0.0485 0.0276 -0.0308 0.0130
7 Li :pz 0.0002 0.0422 0.0290 -0.0928 0.1153 0.2294 0.2602
8 Li :pz -0.0000 0.0032 0.0052 0.0189 0.1025 -1.1224 -0.4803
9 Li :pz 0.0000 -0.0008 -0.0007 0.0046 0.3694 1.1371 0.9366
10 Li :dxx 0.0000 -0.0003 -0.0016 0.0022 0.0251 0.0757 0.0031
11 Li :dyy 0.0000 -0.0003 -0.0016 0.0022 0.0251 0.0757 0.0031
12 Li :dzz -0.0000 -0.0017 0.0038 -0.0070 -0.0091 0.0010 -0.1566
13 Li :dxx -0.0001 -0.0055 -0.0078 0.0287 -0.1172 -0.3781 0.0043
14 Li :dyy -0.0001 -0.0055 -0.0078 0.0287 -0.1172 -0.3781 0.0043
15 Li :dzz 0.0002 -0.0074 0.0046 -0.0237 0.0359 0.0213 0.7611
16 Li :dxx -0.0000 -0.0002 -0.0045 -0.0443 -1.2985 -5.0511 4.9448
17 Li :dyy -0.0000 -0.0002 -0.0045 -0.0443 -1.2985 -5.0511 4.9448
18 Li :dzz -0.0000 -0.0001 -0.0010 -0.0167 -1.3735 -5.1713 4.6000
19 Li :fxxz 0.0000 -0.0027 -0.0015 0.0077 -0.0011 -0.0158 -0.0102
20 Li :fyyz 0.0000 -0.0027 -0.0015 0.0077 -0.0011 -0.0158 -0.0102
22 Li :fxxz -0.0000 -0.0038 -0.0018 -0.0014 0.0044 0.0216 0.0139
23 Li :fyyz -0.0000 -0.0038 -0.0018 -0.0014 0.0044 0.0216 0.0139
24 Li :fzzz 0.0000 -0.0036 0.0006 0.0071 0.0054 0.0425 0.0292
25 Li :g500 0.0000 0.0002 0.0003 -0.0016 0.0060 0.0174 0.0096
26 Li :g500 0.0000 0.0005 0.0005 -0.0032 0.0120 0.0348 0.0192
27 Li :g500 -0.0000 0.0008 -0.0004 0.0017 0.0006 0.0075 -0.0367
28 Li :g500 0.0000 0.0002 0.0003 -0.0016 0.0060 0.0174 0.0096
29 Li :g500 -0.0000 0.0008 -0.0004 0.0017 0.0006 0.0075 -0.0367
30 Li :g500 -0.0000 0.0004 0.0005 0.0015 -0.0054 -0.0063 -0.0434
31 F :s 1.0018 -0.0001 -0.0083 0.0000 0.0000 -0.0009 -0.0004
32 F :s 0.0068 0.0095 0.9401 0.0574 0.0205 -0.0330 -0.0385
33 F :s 0.0000 -0.0000 0.0091 0.0052 0.0011 0.0117 0.0065
34 F :s -0.0025 -0.0010 -0.0134 -0.0016 0.0081 0.0453 0.0364
35 F :s -0.0035 0.0026 -0.0130 0.0292 -0.0261 -0.2947 -0.2320
36 F :pz -0.0021 -0.0065 -0.0175 0.9113 -0.0340 0.0295 -0.0096
37 F :pz 0.0011 0.0019 0.0026 0.0001 0.0053 0.0197 0.0150
38 F :pz 0.0011 -0.0061 -0.0119 -0.0400 -0.0226 -0.0911 -0.0676
39 F :pz 0.0006 0.0002 0.0109 0.0544 0.0142 0.1230 0.0938
46 F :dxx 0.0002 -0.0003 0.0065 0.0032 0.0015 0.0171 0.0123
47 F :dyy 0.0002 -0.0003 0.0065 0.0032 0.0015 0.0171 0.0123
48 F :dzz 0.0002 0.0011 0.0082 -0.0030 0.0024 0.0161 0.0106
Orbital 8 9 10 11 12 13 14
1 Li :s 0.0444 0.0000 0.0805 -0.0057 0.0411 -0.0004 0.0000
2 Li :s 0.0507 0.0000 0.3320 -0.0649 0.0353 0.2679 0.0000
3 Li :s 27.4655 -0.0000 58.8853 11.4844 44.4139 -56.0314 -0.0000
4 Li :s -48.0229 0.0000-101.1006 -18.8367 -76.3209 98.8442 0.0000
5 Li :s 3.7176 -0.0000 6.5864 1.3535 3.9811 -4.6903 -0.0000
6 Li :pz -0.0288 -0.0000 -0.0375 -0.0097 0.0950 -0.0049 -0.0000
7 Li :pz 0.2365 0.0000 -0.8533 1.9366 1.2170 1.5217 0.0000
8 Li :pz -1.5793 0.0000 1.3842 -2.2426 -1.6638 -1.1194 0.0000
9 Li :pz 0.9187 -0.0000 -0.5752 0.7276 0.5339 0.3106 -0.0000
10 Li :dxx -0.1521 0.3928 -0.0525 0.2528 -0.1462 -0.3486 0.8424
11 Li :dyy -0.1521 -0.3928 -0.0525 0.2528 -0.1462 -0.3486 -0.8424
12 Li :dzz 0.1821 -0.0000 -0.0948 -0.5004 0.5042 0.1522 -0.0000
13 Li :dxx 0.6979 -1.7600 0.3217 -1.2110 0.7773 1.4549 -3.9072
14 Li :dyy 0.6979 1.7600 0.3217 -1.2110 0.7773 1.4549 3.9072
15 Li :dzz -0.8106 0.0000 0.4541 3.0101 -2.3457 -0.2150 0.0000
16 Li :dxx 5.1415 0.8927 11.7862 2.5751 9.0834 -12.6408 0.8429
17 Li :dyy 5.1415 -0.8927 11.7862 2.5751 9.0834 -12.6408 -0.8429
18 Li :dzz 6.0357 -0.0000 11.6126 1.0519 9.8891 -12.1053 -0.0000
19 Li :fxxz -0.0270 0.0161 0.0327 -0.0380 -0.0484 -0.0267 -0.0734
20 Li :fyyz -0.0270 -0.0161 0.0327 -0.0380 -0.0484 -0.0267 0.0734
21 Li :fzzz -0.0227 0.0000 0.0232 0.0377 -0.0375 0.0172 0.0000
22 Li :fxxz 0.0789 -0.0501 -0.0717 -0.1016 0.1274 -0.1281 0.2858
23 Li :fyyz 0.0789 0.0501 -0.0717 -0.1016 0.1274 -0.1281 -0.2858
24 Li :fzzz 0.0487 -0.0000 -0.0935 0.2465 0.1527 0.3197 -0.0000
25 Li :g500 -0.0421 0.1342 -0.0002 0.0891 -0.0433 -0.1287 0.2940
26 Li :g500 -0.0842 -0.0000 -0.0003 0.1781 -0.0865 -0.2574 -0.0000
27 Li :g500 0.0290 0.1335 -0.0142 -0.1124 0.1417 -0.1106 0.2897
28 Li :g500 -0.0421 -0.1342 -0.0002 0.0891 -0.0433 -0.1287 -0.2940
29 Li :g500 0.0290 -0.1335 -0.0142 -0.1124 0.1417 -0.1106 -0.2897
30 Li :g500 0.0709 -0.0000 -0.0187 -0.1504 0.1943 0.0693 -0.0000
31 F :s -0.0018 0.0000 0.0018 -0.0038 -0.0051 -0.0127 0.0000
32 F :s 0.0499 0.0000 -0.0075 0.1224 -0.1273 -0.0952 0.0000
33 F :s 0.0186 -0.0000 -0.0248 0.0878 0.0474 0.1615 -0.0000
34 F :s -0.0301 -0.0000 -0.0607 0.4667 0.0032 0.4184 -0.0000
35 F :s 0.0627 -0.0000 0.4117 -2.7170 -0.4630 -3.1057 -0.0000
36 F :pz -0.0777 -0.0000 0.0659 0.0462 0.1495 0.0700 -0.0000
37 F :pz -0.0197 -0.0000 -0.0267 0.0992 -0.0272 0.0288 0.0000
38 F :pz 0.0939 0.0000 0.1176 -0.4724 0.1254 -0.1404 0.0000
39 F :pz -0.1085 0.0000 -0.1405 1.1988 0.0451 0.9602 0.0000
43 F :dxx 0.0009 0.0003 -0.0018 0.0077 0.0033 0.0125 -0.0000
44 F :dyy 0.0009 -0.0003 -0.0018 0.0077 0.0033 0.0125 0.0000
45 F :dzz 0.0018 -0.0000 -0.0019 0.0042 0.0041 0.0112 -0.0000
46 F :dxx 0.0038 0.0025 -0.0264 0.1519 0.0359 0.1954 -0.0038
47 F :dyy 0.0038 -0.0025 -0.0264 0.1519 0.0359 0.1954 0.0038
48 F :dzz 0.0135 0.0000 -0.0311 0.1074 0.0440 0.1709 0.0000
52 F :fxxz -0.0082 0.0002 -0.0112 0.0468 -0.0095 0.0157 0.0004
53 F :fyyz -0.0082 -0.0002 -0.0112 0.0468 -0.0095 0.0157 -0.0004
54 F :fzzz -0.0101 -0.0000 -0.0117 0.0495 -0.0131 0.0148 -0.0000
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :px -0.0165 -0.0178 -0.0676 -0.0300 -0.1084 -0.0318 -0.0000
2 Li :px -0.0382 -0.1655 0.2856 0.0458 -1.6600 -0.1890 0.0000
3 Li :px -0.0367 0.4589 -2.0613 -0.6985 2.7548 0.1885 0.0000
4 Li :px 0.0035 -1.2173 1.3155 0.2693 -0.9638 -0.0519 -0.0000
5 Li :dxz -0.0199 0.1207 0.1644 -0.8261 -0.2220 1.4646 0.0000
6 Li :dxz 0.0353 -0.5249 -0.6906 3.7275 1.1313 -6.7507 0.0000
7 Li :dxz -0.0419 0.2784 0.4933 -1.7940 -0.2667 1.5164 0.0000
8 Li :fxxx 0.0006 0.0089 -0.0290 -0.0005 0.0753 0.0390 -0.0804
9 Li :fxyy 0.0006 0.0089 -0.0290 -0.0005 0.0753 0.0390 0.2413
10 Li :fxzz -0.0043 0.0091 -0.0257 -0.0498 0.0768 -0.1273 0.0000
11 Li :fxxx 0.0021 -0.0228 0.0638 -0.0035 -0.1913 -0.1337 0.2620
12 Li :fxyy 0.0021 -0.0228 0.0638 -0.0035 -0.1913 -0.1337 -0.7861
13 Li :fxzz -0.0059 -0.0192 0.0580 0.1195 -0.1920 0.5419 0.0000
14 Li :g500 -0.0028 0.0409 0.0536 -0.2829 -0.0791 0.5107 -0.0074
15 Li :g500 -0.0028 0.0409 0.0536 -0.2829 -0.0791 0.5107 0.0223
16 Li :g500 -0.0053 0.0415 0.0539 -0.2870 -0.0802 0.5147 -0.0000
17 F :px -0.9227 0.0579 0.0757 0.1866 0.0631 0.0236 0.0000
18 F :px 0.0045 -0.0022 0.0007 0.0582 -0.0026 -0.0101 0.0000
19 F :px 0.0183 0.0103 -0.0047 -0.2864 0.0151 0.0355 -0.0000
20 F :px -0.0651 0.0043 0.0134 0.1793 0.0238 -0.1405 -0.0000
23 F :dxz 0.0079 0.0025 0.0030 -0.0164 0.0073 0.0223 0.0000
27 F :fxxx -0.0023 -0.0011 0.0004 0.0302 -0.0012 -0.0045 -0.0000
28 F :fxyy -0.0023 -0.0011 0.0004 0.0302 -0.0012 -0.0045 0.0001
29 F :fxzz -0.0035 -0.0014 0.0007 0.0330 -0.0032 -0.0001 -0.0000
Orbital 8 9 10 11
1 Li :px 0.1157 -0.3228 0.0071 -0.0540
2 Li :px 0.3227 0.2934 -0.4529 -0.0885
3 Li :px 0.5119 -2.3280 -0.1694 -0.0390
4 Li :px -0.1461 0.6306 0.0458 0.0048
5 Li :dxz -1.2679 -0.1659 -0.3706 -3.0890
6 Li :dxz 5.8628 1.1315 0.8529 11.6244
7 Li :dxz -0.7804 -0.1427 -0.7070 -1.3094
8 Li :fxxx 0.0952 -0.1527 0.0222 -0.0194
9 Li :fxyy 0.0952 -0.1527 0.0222 -0.0194
10 Li :fxzz -0.2215 -0.2445 -0.1125 0.1671
11 Li :fxxx -0.3032 0.4197 0.0712 0.0344
12 Li :fxyy -0.3032 0.4197 0.0712 0.0344
13 Li :fxzz 0.7809 0.7329 -0.5341 0.0919
14 Li :g500 -0.4290 -0.0668 -0.1252 -1.0617
15 Li :g500 -0.4290 -0.0668 -0.1252 -1.0617
16 Li :g500 -0.4408 -0.0719 -0.1796 -1.0741
17 F :px -0.2668 -0.0826 -0.4035 0.1573
18 F :px -0.1142 -0.0381 0.9359 -0.2721
19 F :px 0.4700 0.1488 -4.2480 1.2181
20 F :px -0.8660 -0.3295 3.1627 -0.8445
23 F :dxz -0.0228 -0.0059 -0.0560 0.0001
24 F :fxxx -0.0008 0.0000 0.0185 -0.0046
25 F :fxyy -0.0008 0.0000 0.0185 -0.0046
26 F :fxzz -0.0026 -0.0012 0.0165 -0.0046
27 F :fxxx -0.0477 -0.0152 0.4311 -0.1210
28 F :fxyy -0.0477 -0.0152 0.4311 -0.1210
29 F :fxzz -0.0394 -0.0108 0.4394 -0.1249
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :py -0.0165 -0.0178 -0.0676 -0.0300 -0.1084 -0.0318 0.0000
2 Li :py -0.0382 -0.1655 0.2856 0.0458 -1.6600 -0.1890 -0.0000
3 Li :py -0.0367 0.4589 -2.0613 -0.6985 2.7548 0.1885 -0.0000
4 Li :py 0.0035 -1.2173 1.3155 0.2693 -0.9638 -0.0519 0.0000
5 Li :dyz -0.0199 0.1207 0.1644 -0.8261 -0.2220 1.4646 -0.0000
6 Li :dyz 0.0353 -0.5249 -0.6906 3.7275 1.1313 -6.7507 -0.0000
7 Li :dyz -0.0419 0.2784 0.4933 -1.7940 -0.2667 1.5164 -0.0000
8 Li :fxxy 0.0006 0.0089 -0.0290 -0.0005 0.0753 0.0390 0.2413
9 Li :fyyy 0.0006 0.0089 -0.0290 -0.0005 0.0753 0.0390 -0.0804
10 Li :fyzz -0.0043 0.0091 -0.0257 -0.0498 0.0768 -0.1273 -0.0000
11 Li :fxxy 0.0021 -0.0228 0.0638 -0.0035 -0.1913 -0.1337 -0.7861
12 Li :fyyy 0.0021 -0.0228 0.0638 -0.0035 -0.1913 -0.1337 0.2620
13 Li :fyzz -0.0059 -0.0192 0.0580 0.1195 -0.1920 0.5419 -0.0000
14 Li :g500 -0.0028 0.0409 0.0536 -0.2829 -0.0791 0.5107 0.0223
15 Li :g500 -0.0028 0.0409 0.0536 -0.2829 -0.0791 0.5107 -0.0074
16 Li :g500 -0.0053 0.0415 0.0539 -0.2870 -0.0802 0.5147 0.0000
17 F :py -0.9227 0.0579 0.0757 0.1866 0.0631 0.0236 -0.0000
18 F :py 0.0045 -0.0022 0.0007 0.0582 -0.0026 -0.0101 -0.0000
19 F :py 0.0183 0.0103 -0.0047 -0.2864 0.0151 0.0355 0.0000
20 F :py -0.0651 0.0043 0.0134 0.1793 0.0238 -0.1405 0.0000
23 F :dyz 0.0079 0.0025 0.0030 -0.0164 0.0073 0.0223 -0.0000
27 F :fxxy -0.0023 -0.0011 0.0004 0.0302 -0.0012 -0.0045 0.0001
28 F :fyyy -0.0023 -0.0011 0.0004 0.0302 -0.0012 -0.0045 -0.0000
29 F :fyzz -0.0035 -0.0014 0.0007 0.0330 -0.0032 -0.0001 0.0000
Orbital 8 9 10 11
1 Li :py 0.1157 -0.3228 0.0071 -0.0540
2 Li :py 0.3227 0.2934 -0.4529 -0.0885
3 Li :py 0.5119 -2.3280 -0.1694 -0.0390
4 Li :py -0.1461 0.6306 0.0458 0.0048
5 Li :dyz -1.2679 -0.1659 -0.3706 -3.0890
6 Li :dyz 5.8628 1.1315 0.8529 11.6244
7 Li :dyz -0.7804 -0.1427 -0.7070 -1.3094
8 Li :fxxy 0.0952 -0.1527 0.0222 -0.0194
9 Li :fyyy 0.0952 -0.1527 0.0222 -0.0194
10 Li :fyzz -0.2215 -0.2445 -0.1125 0.1671
11 Li :fxxy -0.3032 0.4197 0.0712 0.0344
12 Li :fyyy -0.3032 0.4197 0.0712 0.0344
13 Li :fyzz 0.7809 0.7329 -0.5341 0.0919
14 Li :g500 -0.4290 -0.0668 -0.1252 -1.0617
15 Li :g500 -0.4290 -0.0668 -0.1252 -1.0617
16 Li :g500 -0.4408 -0.0719 -0.1796 -1.0741
17 F :py -0.2668 -0.0826 -0.4035 0.1573
18 F :py -0.1142 -0.0381 0.9359 -0.2721
19 F :py 0.4700 0.1488 -4.2480 1.2181
20 F :py -0.8660 -0.3295 3.1627 -0.8445
23 F :dyz -0.0228 -0.0059 -0.0560 0.0001
24 F :fxxy -0.0008 0.0000 0.0185 -0.0046
25 F :fyyy -0.0008 0.0000 0.0185 -0.0046
26 F :fyzz -0.0026 -0.0012 0.0165 -0.0046
27 F :fxxy -0.0477 -0.0152 0.4311 -0.1210
28 F :fyyy -0.0477 -0.0152 0.4311 -0.1210
29 F :fyzz -0.0394 -0.0108 0.4394 -0.1249
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :dxy 0.7856 1.6848 0.7649 3.1031 0.0802 0.0000 0.2648
2 Li :dxy -3.5200 -7.8145 -3.6278 -11.5344 -0.3107 -0.0000 -0.9658
3 Li :dxy 1.7853 1.6858 0.7069 1.4541 0.0355 0.0000 0.1017
4 Li :fxyz 0.0323 -0.1468 0.3625 -0.1557 0.3170 -0.0000 1.5420
5 Li :fxyz -0.1003 0.5716 -1.1433 0.0854 -0.2313 -0.0000 -1.0179
6 Li :g500 0.2684 0.5879 0.2654 1.0740 0.1343 -0.2887 0.0778
7 Li :g500 0.2684 0.5879 0.2654 1.0740 0.1343 0.2887 0.0778
8 Li :g500 0.2670 0.5793 0.2964 1.0798 -0.5936 0.0000 0.1800
10 F :dxy 0.0007 -0.0000 -0.0037 0.0002 -0.0066 -0.0000 0.0119
11 F :dxy 0.0050 -0.0077 0.0031 0.0034 -0.0749 -0.0000 0.1222
13 F :fxyz 0.0004 0.0007 0.0042 0.0010 -0.0231 0.0000 0.0033
Orbital 8 9 10
1 Li :dxy -0.8327 -0.0690 0.1165
2 Li :dxy 9.9270 0.9599 -0.4560
3 Li :dxy -0.9609 -0.0880 0.0411
4 Li :fxyz 0.0339 -0.2825 0.2045
5 Li :fxyz -0.0019 -0.0713 -0.1018
6 Li :g500 -1.0990 -0.0710 0.0337
7 Li :g500 -1.0990 -0.0710 0.0337
8 Li :g500 -1.0635 -0.4597 0.1408
9 F :dxy -0.0011 0.0031 -0.0233
10 F :dxy -0.0111 0.1148 -0.0239
11 F :dxy -0.1078 1.1747 -0.0036
12 F :fxyz 0.0010 -0.0005 -0.0938
13 F :fxyz -0.0060 0.0099 1.0532
14 F :g500 0.0021 -0.0259 -0.0161
15 F :g500 0.0021 -0.0259 -0.0161
16 F :g500 0.0025 -0.0254 -0.0168
Total CPU time used in SIRIUS : 2.56 seconds
Total wall time used in SIRIUS : 0.93 seconds
Date and time (Linux) : Wed Jan 22 22:05:32 2020
Host name : nazare072.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.0953
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -2.4684
In total frozen-core per symmetry-class: 2 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 174
Number of t2 amplitudes : 37780
Total number of amplitudes in ccsd : 37954
Iter. 1: Coupled cluster MP2 energy : -107.2888669452100174
Iter. 1: Coupled cluster CC2 energy : -107.2886536116468221
Iter. 2: Coupled cluster CC2 energy : -107.2923475468071928
Iter. 3: Coupled cluster CC2 energy : -107.2938253151456252
Iter. 4: Coupled cluster CC2 energy : -107.2937742810576225
Iter. 5: Coupled cluster CC2 energy : -107.2937513460974515
Iter. 6: Coupled cluster CC2 energy : -107.2938073005498012
Iter. 7: Coupled cluster CC2 energy : -107.2938179673014787
Iter. 8: Coupled cluster CC2 energy : -107.2938140226818859
Iter. 9: Coupled cluster CC2 energy : -107.2938137286479474
Iter. 10: Coupled cluster CC2 energy : -107.2938132992602078
Iter. 11: Coupled cluster CC2 energy : -107.2938130732774624
Iter. 12: Coupled cluster CC2 energy : -107.2938131330225957
Iter. 13: Coupled cluster CC2 energy : -107.2938131459469844
Iter. 14: Coupled cluster CC2 energy : -107.2938131126500139
Iter. 15: Coupled cluster CC2 energy : -107.2938131099758579
CC2 energy converged to within 0.10D-07 is -107.293813109976
Final 2-norm of the CC vector function: 2.65775768D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9782733532
Total MP2 energy: -107.2888669452
Total CC2 energy: -107.2938131100
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 37954
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 57
Start vector guessed from diagonal
... selected element no.113
Start vector guessed from diagonal
... selected element no.144
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1953189810 5.3148998345
2 0.2400147600 6.5311338507
3 0.2433092593 6.6207817380
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.098494129013986
@@ 1 2 -107.053798349963870
@@ 1 3 -107.050503850627038
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3149 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1056 %
Double Excitation Contribution : 8.8944 %
||T1||/||T2|| : 3.2005
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | 0.850300 |
| 1 1 | 2 2 | 58 | | -0.380036 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 11 1 2 2 | 67 57 | 2268 | 0.065755 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | 6612 | -0.081748 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | 7078 | 0.060334 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | 10642 | -0.081748 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | 11232 | 0.060334 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9447
Printed all single excitations greater than 0.190899
Printed all double excitations greater than 0.059647
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5311 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3077 %
Double Excitation Contribution : 8.6923 %
||T1||/||T2|| : 3.2410
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 113 | | -0.573800 |
| 2 2 | 2 1 | 114 | | -0.315373 |
| 3 3 | 1 1 | 144 | | 0.573800 |
| 3 3 | 2 1 | 145 | | 0.315373 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | 0.070745 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | -0.070745 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9314
Printed all single excitations greater than 0.191110
Printed all double excitations greater than 0.058966
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.6208 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1396 %
Double Excitation Contribution : 9.8604 %
||T1||/||T2|| : 3.0235
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 113 | | 0.587467 |
| 2 2 | 2 1 | 114 | | 0.297840 |
| 3 3 | 1 1 | 144 | | 0.587467 |
| 3 3 | 2 1 | 145 | | 0.297840 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.071238 |
| 3 2 3 2 | 1 1 1 1 | 144 113 | 10409 | -0.063134 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | -0.071238 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9390
Printed all single excitations greater than 0.189884
Printed all double excitations greater than 0.062802
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 75734
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 57
Start vector guessed from diagonal
... selected element no.113
Start vector guessed from diagonal
... selected element no.144
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1940247728 5.2796826398
2 0.2369090535 6.4466232777
3 0.2394570980 6.5159590946
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.099788337143906
@@ 1 2 -107.056904056472177
@@ 1 3 -107.054356012009649
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2797 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6078 %
Double Excitation Contribution (+/-): 1.2166 % / 2.1756 %
||T1||/||T2|| : 5.3366
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | 0.865849 |
| 1 1 | 2 2 | 58 | | -0.395469 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | -0.038314 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | -0.041492 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | -0.038314 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | -0.041492 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9552
Printed all single excitations greater than 0.196579
Printed all double excitations greater than 0.036836
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4466 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9228 %
Double Excitation Contribution (+/-): 1.2453 % / 1.8318 %
||T1||/||T2|| : 5.6123
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 113 | | 0.576937 |
| 2 2 | 2 1 | 114 | | 0.330842 |
| 3 3 | 1 1 | 144 | | 0.576937 |
| 3 3 | 2 1 | 145 | | 0.330842 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 7 1 1 | 113 7 | (-) 6335 | -0.007253 |
| 2 1 2 1 | 1 13 1 1 | 113 13 | (+) 6341 | -0.008521 |
| 2 1 2 1 | 1 13 1 1 | 113 13 | (-) 6341 | 0.009550 |
| 2 1 2 1 | 1 23 1 1 | 113 23 | (-) 6351 | -0.007604 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (+) 6385 | -0.007542 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | 0.011302 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | 0.007033 |
| 2 1 2 1 | 1 2 1 2 | 113 58 | (-) 6386 | -0.007175 |
| 2 1 2 1 | 1 4 1 2 | 113 60 | (+) 6388 | -0.012793 |
| 2 1 2 1 | 1 4 1 2 | 113 60 | (-) 6388 | 0.013408 |
| 2 1 2 1 | 2 4 1 2 | 114 60 | (-) 6501 | 0.007261 |
| 2 1 2 1 | 1 6 1 2 | 113 62 | (+) 6390 | 0.009709 |
| 2 1 2 1 | 1 6 1 2 | 113 62 | (-) 6390 | -0.010364 |
| 2 1 2 1 | 1 8 1 2 | 113 64 | (+) 6392 | 0.015798 |
| 2 1 2 1 | 1 8 1 2 | 113 64 | (-) 6392 | -0.016564 |
| 2 1 2 1 | 2 8 1 2 | 114 64 | (+) 6505 | 0.008976 |
| 2 1 2 1 | 2 8 1 2 | 114 64 | (-) 6505 | -0.009448 |
| 2 1 2 1 | 1 11 1 2 | 113 67 | (+) 6395 | 0.018127 |
| 2 1 2 1 | 1 11 1 2 | 113 67 | (-) 6395 | -0.019273 |
| 2 1 2 1 | 2 11 1 2 | 114 67 | (+) 6508 | 0.009566 |
| 2 1 2 1 | 2 11 1 2 | 114 67 | (-) 6508 | -0.010155 |
| 2 1 2 1 | 1 14 1 2 | 113 70 | (+) 6398 | 0.011388 |
| 2 1 2 1 | 1 14 1 2 | 113 70 | (-) 6398 | -0.012068 |
| 2 1 2 1 | 2 14 1 2 | 114 70 | (+) 6511 | 0.007269 |
| 2 1 2 1 | 2 14 1 2 | 114 70 | (-) 6511 | -0.007613 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | -0.013339 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | 0.014483 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | (+) 6513 | -0.007311 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | 0.007929 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | 0.014026 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | -0.014931 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | (+) 6515 | 0.008014 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | (-) 6515 | -0.008453 |
| 2 1 2 1 | 1 28 1 2 | 113 84 | (+) 6412 | -0.007147 |
| 2 1 2 1 | 1 28 1 2 | 113 84 | (-) 6412 | 0.007418 |
| 3 1 3 1 | 1 7 1 1 | 144 7 | (-) 10303 | -0.007253 |
| 3 1 3 1 | 1 13 1 1 | 144 13 | (+) 10309 | -0.008521 |
| 3 1 3 1 | 1 13 1 1 | 144 13 | (-) 10309 | 0.009550 |
| 3 1 3 1 | 1 23 1 1 | 144 23 | (-) 10319 | -0.007604 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (+) 10353 | -0.007542 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | 0.011302 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | 0.007033 |
| 3 1 3 1 | 1 2 1 2 | 144 58 | (-) 10354 | -0.007175 |
| 3 1 3 1 | 1 4 1 2 | 144 60 | (+) 10356 | -0.012793 |
| 3 1 3 1 | 1 4 1 2 | 144 60 | (-) 10356 | 0.013408 |
| 3 1 3 1 | 2 4 1 2 | 145 60 | (-) 10500 | 0.007261 |
| 3 1 3 1 | 1 6 1 2 | 144 62 | (+) 10358 | 0.009709 |
| 3 1 3 1 | 1 6 1 2 | 144 62 | (-) 10358 | -0.010364 |
| 3 1 3 1 | 1 8 1 2 | 144 64 | (+) 10360 | 0.015798 |
| 3 1 3 1 | 1 8 1 2 | 144 64 | (-) 10360 | -0.016564 |
| 3 1 3 1 | 2 8 1 2 | 145 64 | (+) 10504 | 0.008976 |
| 3 1 3 1 | 2 8 1 2 | 145 64 | (-) 10504 | -0.009448 |
| 3 1 3 1 | 1 11 1 2 | 144 67 | (+) 10363 | 0.018127 |
| 3 1 3 1 | 1 11 1 2 | 144 67 | (-) 10363 | -0.019273 |
| 3 1 3 1 | 2 11 1 2 | 145 67 | (+) 10507 | 0.009566 |
| 3 1 3 1 | 2 11 1 2 | 145 67 | (-) 10507 | -0.010155 |
| 3 1 3 1 | 1 14 1 2 | 144 70 | (+) 10366 | 0.011388 |
| 3 1 3 1 | 1 14 1 2 | 144 70 | (-) 10366 | -0.012068 |
| 3 1 3 1 | 2 14 1 2 | 145 70 | (+) 10510 | 0.007269 |
| 3 1 3 1 | 2 14 1 2 | 145 70 | (-) 10510 | -0.007613 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | -0.013339 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | 0.014483 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | (+) 10512 | -0.007311 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | 0.007929 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | 0.014026 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | -0.014931 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | (+) 10514 | 0.008014 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | (-) 10514 | -0.008453 |
| 3 1 3 1 | 1 28 1 2 | 144 84 | (+) 10380 | -0.007147 |
| 3 1 3 1 | 1 28 1 2 | 144 84 | (-) 10380 | 0.007418 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | -0.009889 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.029105 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | -0.008920 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.023107 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.021882 |
| 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | -0.007769 |
| 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | 0.007467 |
| 2 2 2 2 | 17 1 1 1 | 129 113 | (-) 8369 | -0.007332 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | -0.013162 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | 0.012786 |
| 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | 0.011255 |
| 3 2 3 2 | 1 1 1 1 | 144 113 | (+) 10409 | -0.028014 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | -0.022345 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | (-) 10553 | -0.008586 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | -0.028219 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | -0.025275 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | -0.009960 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | -0.007696 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | 0.018529 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | 0.020114 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | (+) 11589 | 0.017269 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | 0.019096 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | -0.022345 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | (-) 10410 | 0.008586 |
| 3 2 3 2 | 2 2 1 1 | 145 114 | (+) 10554 | -0.016734 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | -0.015916 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | -0.011404 |
| 3 2 3 2 | 4 2 1 1 | 147 114 | (+) 10845 | -0.007476 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | 0.010258 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | 0.011082 |
| 3 2 3 2 | 9 2 1 1 | 152 114 | (+) 11590 | 0.008500 |
| 3 2 3 2 | 9 2 1 1 | 152 114 | (-) 11590 | 0.009740 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | -0.028219 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | 0.025275 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | -0.015916 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | 0.011404 |
| 3 2 3 2 | 3 3 1 1 | 146 115 | (+) 10700 | -0.010006 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | -0.009960 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | 0.007696 |
| 3 2 3 2 | 2 4 1 1 | 145 116 | (+) 10556 | -0.007476 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | 0.018529 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | -0.020114 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | 0.010258 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | -0.011082 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | (+) 10417 | 0.017269 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | -0.019096 |
| 3 2 3 2 | 2 9 1 1 | 145 121 | (+) 10561 | 0.008500 |
| 3 2 3 2 | 2 9 1 1 | 145 121 | (-) 10561 | -0.009740 |
| 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | -0.009889 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | -0.029105 |
| 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | -0.008920 |
| 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | 0.023107 |
| 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | 0.021882 |
| 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | -0.007769 |
| 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | 0.007467 |
| 3 3 3 3 | 17 1 1 1 | 160 144 | (-) 12864 | -0.007332 |
| 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | -0.013162 |
| 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | 0.012786 |
| 3 3 3 3 | 9 2 1 1 | 152 145 | (-) 11621 | 0.011255 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9532
Printed all single excitations greater than 0.196899
Printed all double excitations greater than 0.007017
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.5160 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7854 %
Double Excitation Contribution (+/-): 0.9832 % / 2.2313 %
||T1||/||T2|| : 5.4871
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 113 | | 0.587020 |
| 2 2 | 2 1 | 114 | | 0.325639 |
| 3 3 | 1 1 | 144 | | -0.587020 |
| 3 3 | 2 1 | 145 | | -0.325639 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 7 1 1 | 113 7 | (-) 6335 | -0.007482 |
| 2 1 2 1 | 1 13 1 1 | 113 13 | (+) 6341 | -0.008672 |
| 2 1 2 1 | 1 13 1 1 | 113 13 | (-) 6341 | 0.009781 |
| 2 1 2 1 | 1 23 1 1 | 113 23 | (-) 6351 | -0.007757 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (+) 6385 | -0.008968 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | 0.010154 |
| 2 1 2 1 | 1 4 1 2 | 113 60 | (+) 6388 | -0.012766 |
| 2 1 2 1 | 1 4 1 2 | 113 60 | (-) 6388 | 0.013979 |
| 2 1 2 1 | 2 4 1 2 | 114 60 | (-) 6501 | 0.007488 |
| 2 1 2 1 | 1 6 1 2 | 113 62 | (+) 6390 | 0.009840 |
| 2 1 2 1 | 1 6 1 2 | 113 62 | (-) 6390 | -0.010654 |
| 2 1 2 1 | 1 8 1 2 | 113 64 | (+) 6392 | 0.015920 |
| 2 1 2 1 | 1 8 1 2 | 113 64 | (-) 6392 | -0.017109 |
| 2 1 2 1 | 2 8 1 2 | 114 64 | (+) 6505 | 0.008648 |
| 2 1 2 1 | 2 8 1 2 | 114 64 | (-) 6505 | -0.009579 |
| 2 1 2 1 | 1 11 1 2 | 113 67 | (+) 6395 | 0.018412 |
| 2 1 2 1 | 1 11 1 2 | 113 67 | (-) 6395 | -0.019786 |
| 2 1 2 1 | 2 11 1 2 | 114 67 | (+) 6508 | 0.009350 |
| 2 1 2 1 | 2 11 1 2 | 114 67 | (-) 6508 | -0.010148 |
| 2 1 2 1 | 1 14 1 2 | 113 70 | (+) 6398 | 0.011556 |
| 2 1 2 1 | 1 14 1 2 | 113 70 | (-) 6398 | -0.012367 |
| 2 1 2 1 | 2 14 1 2 | 114 70 | (-) 6511 | -0.007616 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | -0.013597 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | 0.014809 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | (+) 6513 | -0.007200 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | 0.007868 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | 0.014303 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | -0.015245 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | (+) 6515 | 0.007907 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | (-) 6515 | -0.008371 |
| 2 1 2 1 | 1 28 1 2 | 113 84 | (+) 6412 | -0.007303 |
| 2 1 2 1 | 1 28 1 2 | 113 84 | (-) 6412 | 0.007550 |
| 3 1 3 1 | 1 7 1 1 | 144 7 | (-) 10303 | 0.007482 |
| 3 1 3 1 | 1 13 1 1 | 144 13 | (+) 10309 | 0.008672 |
| 3 1 3 1 | 1 13 1 1 | 144 13 | (-) 10309 | -0.009781 |
| 3 1 3 1 | 1 23 1 1 | 144 23 | (-) 10319 | 0.007757 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (+) 10353 | 0.008968 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | -0.010154 |
| 3 1 3 1 | 1 4 1 2 | 144 60 | (+) 10356 | 0.012766 |
| 3 1 3 1 | 1 4 1 2 | 144 60 | (-) 10356 | -0.013979 |
| 3 1 3 1 | 2 4 1 2 | 145 60 | (-) 10500 | -0.007488 |
| 3 1 3 1 | 1 6 1 2 | 144 62 | (+) 10358 | -0.009840 |
| 3 1 3 1 | 1 6 1 2 | 144 62 | (-) 10358 | 0.010654 |
| 3 1 3 1 | 1 8 1 2 | 144 64 | (+) 10360 | -0.015920 |
| 3 1 3 1 | 1 8 1 2 | 144 64 | (-) 10360 | 0.017109 |
| 3 1 3 1 | 2 8 1 2 | 145 64 | (+) 10504 | -0.008648 |
| 3 1 3 1 | 2 8 1 2 | 145 64 | (-) 10504 | 0.009579 |
| 3 1 3 1 | 1 11 1 2 | 144 67 | (+) 10363 | -0.018412 |
| 3 1 3 1 | 1 11 1 2 | 144 67 | (-) 10363 | 0.019786 |
| 3 1 3 1 | 2 11 1 2 | 145 67 | (+) 10507 | -0.009350 |
| 3 1 3 1 | 2 11 1 2 | 145 67 | (-) 10507 | 0.010148 |
| 3 1 3 1 | 1 14 1 2 | 144 70 | (+) 10366 | -0.011556 |
| 3 1 3 1 | 1 14 1 2 | 144 70 | (-) 10366 | 0.012367 |
| 3 1 3 1 | 2 14 1 2 | 145 70 | (-) 10510 | 0.007616 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | 0.013597 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | -0.014809 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | (+) 10512 | 0.007200 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | -0.007868 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | -0.014303 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | 0.015245 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | (+) 10514 | -0.007907 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | (-) 10514 | 0.008371 |
| 3 1 3 1 | 1 28 1 2 | 144 84 | (+) 10380 | 0.007303 |
| 3 1 3 1 | 1 28 1 2 | 144 84 | (-) 10380 | -0.007550 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | -0.010393 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.030161 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | -0.009223 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.023684 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.022356 |
| 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | -0.007932 |
| 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | 0.007606 |
| 2 2 2 2 | 17 1 1 1 | 129 113 | (-) 8369 | -0.007472 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | -0.013364 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | 0.012762 |
| 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | 0.011137 |
| 3 2 3 2 | 1 1 1 1 | 144 113 | (-) 10409 | -0.031172 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | -0.008419 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | (-) 10553 | -0.024692 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | -0.024466 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | -0.031131 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | -0.007407 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | -0.011001 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | 0.019322 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | 0.020367 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | (+) 11589 | 0.018182 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | 0.019004 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | 0.008419 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | (-) 10410 | -0.024692 |
| 3 2 3 2 | 2 2 1 1 | 145 114 | (-) 10554 | -0.018292 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | -0.010838 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | -0.017067 |
| 3 2 3 2 | 4 2 1 1 | 147 114 | (-) 10845 | -0.008151 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | 0.010470 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | 0.010903 |
| 3 2 3 2 | 9 2 1 1 | 152 114 | (+) 11590 | 0.008936 |
| 3 2 3 2 | 9 2 1 1 | 152 114 | (-) 11590 | 0.009084 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | 0.024466 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | -0.031131 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | 0.010838 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | -0.017067 |
| 3 2 3 2 | 3 3 1 1 | 146 115 | (-) 10700 | -0.010290 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | 0.007407 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | -0.011001 |
| 3 2 3 2 | 2 4 1 1 | 145 116 | (-) 10556 | -0.008151 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | -0.019322 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | 0.020367 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | -0.010470 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | 0.010903 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | (+) 10417 | -0.018182 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | 0.019004 |
| 3 2 3 2 | 2 9 1 1 | 145 121 | (+) 10561 | -0.008936 |
| 3 2 3 2 | 2 9 1 1 | 145 121 | (-) 10561 | 0.009084 |
| 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | 0.010393 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | 0.030161 |
| 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | 0.009223 |
| 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | -0.023684 |
| 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | -0.022356 |
| 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | 0.007932 |
| 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | -0.007606 |
| 3 3 3 3 | 17 1 1 1 | 160 144 | (-) 12864 | 0.007472 |
| 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | 0.013364 |
| 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | -0.012762 |
| 3 3 3 3 | 9 2 1 1 | 152 145 | (-) 11621 | -0.011137 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.196759
Printed all double excitations greater than 0.007172
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 36046
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 63
Start vector guessed from diagonal
... selected element no. 32
Start vector guessed from diagonal
... selected element no. 64
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1784989953 4.8572047409
2 0.2571949214 6.9986298224
3 0.2595304806 7.0621836214
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.115314114723517
@@ 2 2 -107.036618188599405
@@ 2 3 -107.034282629391981
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8572 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8727 %
Double Excitation Contribution : 9.1273 %
||T1||/||T2|| : 3.1553
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 63 | | 0.847643 |
| 1 2 | 2 1 | 64 | | -0.377292 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 26 2 2 | 48 82 | 10902 | -0.060678 |
| 2 1 1 1 | 18 26 2 2 | 49 82 | 10903 | -0.094927 |
| 2 1 1 1 | 22 26 2 2 | 53 82 | 10907 | 0.068294 |
| 2 1 1 1 | 24 26 2 2 | 55 82 | 10909 | 0.062166 |
| 1 1 2 1 | 18 26 1 2 | 80 82 | 10934 | -0.082184 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9428
Printed all single excitations greater than 0.190654
Printed all double excitations greater than 0.060423
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9986 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2721 %
Double Excitation Contribution : 8.7279 %
||T1||/||T2|| : 3.2338
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.804837 |
| 2 1 | 2 2 | 33 | | 0.455568 |
| 2 1 | 3 2 | 34 | | 0.192986 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 15 42 1 1 | 15 42 | 5509 | -0.079985 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | 5540 | -0.078264 |
| 1 1 2 1 | 39 41 1 1 | 101 41 | 5461 | 0.062875 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9534
Printed all single excitations greater than 0.191073
Printed all double excitations greater than 0.059086
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.0622 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2359 %
Double Excitation Contribution : 8.7641 %
||T1||/||T2|| : 3.2265
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 63 | | -0.203909 |
| 1 2 | 2 1 | 64 | | -0.208777 |
| 1 2 | 3 1 | 65 | | -0.818843 |
| 1 2 | 4 1 | 66 | | 0.287980 |
| 1 2 | 7 1 | 69 | | 0.249882 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 29 1 2 | 1 85 | 11257 | -0.064203 |
| 2 1 1 1 | 26 29 1 2 | 26 85 | 11282 | 0.079718 |
| 4 1 3 1 | 11 28 1 2 | 129 84 | 11251 | 0.093556 |
| 4 1 3 1 | 15 28 1 2 | 133 84 | 11255 | -0.064835 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9615
Printed all single excitations greater than 0.191035
Printed all double excitations greater than 0.059208
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 71958
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 63
Start vector guessed from diagonal
... selected element no. 32
Start vector guessed from diagonal
... selected element no. 64
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1781258401 4.8470506717
2 0.2564358067 6.9779732609
3 0.2575535247 7.0083879152
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.115687269910183
@@ 2 2 -107.037377303289261
@@ 2 3 -107.036259585277065
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8471 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5975 %
Double Excitation Contribution (+/-): 1.0987 % / 2.3038 %
||T1||/||T2|| : 5.3282
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 63 | | 0.868622 |
| 1 2 | 2 1 | 64 | | -0.390999 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | 0.047617 |
| 1 1 2 1 | 18 26 1 2 | 80 82 | (+) 10934 | -0.038552 |
| 1 1 2 1 | 18 26 1 2 | 80 82 | (-) 10934 | 0.042054 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9555
Printed all single excitations greater than 0.196568
Printed all double excitations greater than 0.036892
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9780 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7336 %
Double Excitation Contribution (+/-): 1.0865 % / 2.1799 %
||T1||/||T2|| : 5.4419
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 65 | | -0.331215 |
| 2 1 | 1 2 | 32 | | 0.746583 |
| 2 1 | 2 2 | 33 | | 0.431482 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.036262 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.036222 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9251
Printed all single excitations greater than 0.196706
Printed all double excitations greater than 0.036147
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.0084 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7041 %
Double Excitation Contribution (+/-): 1.0759 % / 2.2200 %
||T1||/||T2|| : 5.4167
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 63 | | -0.202898 |
| 1 2 | 3 1 | 65 | | -0.756849 |
| 1 2 | 4 1 | 66 | | 0.279572 |
| 1 2 | 7 1 | 69 | | 0.256936 |
| 2 1 | 1 2 | 32 | | -0.336506 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 26 29 1 2 | 26 85 | (-) 11282 | -0.036692 |
| 4 1 3 1 | 11 28 1 2 | 129 84 | (-) 11251 | -0.040937 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9351
Printed all single excitations greater than 0.196676
Printed all double excitations greater than 0.036309
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 36046
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 79
Start vector guessed from diagonal
... selected element no. 32
Start vector guessed from diagonal
... selected element no. 80
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1784989953 4.8572047409
2 0.2571949214 6.9986298224
3 0.2595304806 7.0621836214
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.115314114723546
@@ 3 2 -107.036618188599391
@@ 3 3 -107.034282629392024
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8572 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8727 %
Double Excitation Contribution : 9.1273 %
||T1||/||T2|| : 3.1553
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 79 | | 0.847643 |
| 1 3 | 2 1 | 80 | | -0.377292 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 47 1 2 | 19 103 | 13687 | -0.082184 |
| 3 1 1 1 | 18 47 2 2 | 49 103 | 13717 | -0.060678 |
| 3 1 1 1 | 19 47 2 2 | 50 103 | 13718 | -0.094927 |
| 3 1 1 1 | 23 47 2 2 | 54 103 | 13722 | 0.068294 |
| 3 1 1 1 | 25 47 2 2 | 56 103 | 13724 | 0.062166 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9428
Printed all single excitations greater than 0.190654
Printed all double excitations greater than 0.060423
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9986 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2721 %
Double Excitation Contribution : 8.7279 %
||T1||/||T2|| : 3.2338
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.804837 |
| 3 1 | 2 2 | 33 | | 0.455568 |
| 3 1 | 3 2 | 34 | | 0.192986 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 15 42 1 1 | 15 42 | 5509 | -0.078264 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | 5540 | -0.079985 |
| 1 1 3 1 | 23 41 1 1 | 101 41 | 5461 | 0.062875 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9534
Printed all single excitations greater than 0.191073
Printed all double excitations greater than 0.059086
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.0622 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2359 %
Double Excitation Contribution : 8.7641 %
||T1||/||T2|| : 3.2265
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 79 | | -0.203909 |
| 1 3 | 2 1 | 80 | | -0.208777 |
| 1 3 | 3 1 | 81 | | -0.818843 |
| 1 3 | 4 1 | 82 | | 0.287980 |
| 1 3 | 7 1 | 85 | | 0.249882 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 50 1 2 | 2 106 | 14072 | -0.064203 |
| 1 1 3 1 | 21 49 1 2 | 99 105 | 14035 | 0.079718 |
| 1 1 3 1 | 52 49 1 2 | 130 105 | 14066 | 0.093556 |
| 1 1 3 1 | 56 49 1 2 | 134 105 | 14070 | -0.064835 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9615
Printed all single excitations greater than 0.191035
Printed all double excitations greater than 0.059208
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 71958
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 79
Start vector guessed from diagonal
... selected element no. 32
Start vector guessed from diagonal
... selected element no. 80
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1781258401 4.8470506717
2 0.2564358067 6.9779732609
3 0.2575535247 7.0083879152
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.115687269910211
@@ 3 2 -107.037377303289247
@@ 3 3 -107.036259585277051
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8471 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5975 %
Double Excitation Contribution (+/-): 1.0987 % / 2.3038 %
||T1||/||T2|| : 5.3282
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 79 | | 0.868622 |
| 1 3 | 2 1 | 80 | | -0.390999 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 47 1 2 | 19 103 | (-) 13687 | 0.042054 |
| 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | 0.047617 |
| 4 1 1 2 | 15 32 2 1 | 31 94 | (+) 32089 | 0.038552 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9555
Printed all single excitations greater than 0.196568
Printed all double excitations greater than 0.036892
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9780 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7336 %
Double Excitation Contribution (+/-): 1.0865 % / 2.1799 %
||T1||/||T2|| : 5.4419
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 81 | | -0.331215 |
| 3 1 | 1 2 | 32 | | 0.746583 |
| 3 1 | 2 2 | 33 | | 0.431482 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.036222 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.036262 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9251
Printed all single excitations greater than 0.196706
Printed all double excitations greater than 0.036147
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.0084 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7041 %
Double Excitation Contribution (+/-): 1.0759 % / 2.2200 %
||T1||/||T2|| : 5.4167
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 79 | | -0.202898 |
| 1 3 | 3 1 | 81 | | -0.756849 |
| 1 3 | 4 1 | 82 | | 0.279572 |
| 1 3 | 7 1 | 85 | | 0.256936 |
| 3 1 | 1 2 | 32 | | -0.336506 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 21 49 1 2 | 99 105 | (-) 14035 | -0.036692 |
| 1 1 3 1 | 52 49 1 2 | 130 105 | (-) 14066 | -0.040937 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9351
Printed all single excitations greater than 0.196676
Printed all double excitations greater than 0.036309
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 34406
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 64
Start vector guessed from diagonal
... selected element no. 34
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2400148496 6.5311362878
2 0.2412356190 6.5643551132
3 0.3068424450 8.3496076618
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.053798260403539
@@ 4 2 -107.052577490996327
@@ 4 3 -106.986970665014226
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5311 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9552 %
Double Excitation Contribution : 9.0448 %
||T1||/||T2|| : 3.1711
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 64 | | 0.572711 |
| 2 3 | 2 1 | 65 | | 0.314778 |
| 3 2 | 1 1 | 33 | | 0.572673 |
| 3 2 | 2 1 | 34 | | 0.314757 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.064747 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.064751 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9287
Printed all single excitations greater than 0.190741
Printed all double excitations greater than 0.060149
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5644 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2161 %
Double Excitation Contribution : 8.7839 %
||T1||/||T2|| : 3.2225
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 64 | | 0.575936 |
| 2 3 | 2 1 | 65 | | 0.312556 |
| 3 2 | 1 1 | 33 | | -0.575810 |
| 3 2 | 2 1 | 34 | | -0.312486 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.064345 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.064360 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9311
Printed all single excitations greater than 0.191014
Printed all double excitations greater than 0.059275
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3496 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6285 %
Double Excitation Contribution : 9.3715 %
||T1||/||T2|| : 3.1098
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 64 | | -0.335151 |
| 2 3 | 2 1 | 65 | | 0.558250 |
| 3 2 | 1 1 | 33 | | -0.335041 |
| 3 2 | 2 1 | 34 | | 0.558061 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.062577 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.062600 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9249
Printed all single excitations greater than 0.190398
Printed all double excitations greater than 0.061226
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 68718
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 64
Start vector guessed from diagonal
... selected element no. 34
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2394557934 6.5159235945
2 0.2410592880 6.5595569038
3 0.3067867801 8.3480929451
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.054357316613732
@@ 4 2 -107.052753821953715
@@ 4 3 -106.987026329830258
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5159 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7854 %
Double Excitation Contribution (+/-): 0.9833 % / 2.2314 %
||T1||/||T2|| : 5.4871
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 64 | | 0.587006 |
| 2 3 | 2 1 | 65 | | 0.325688 |
| 3 2 | 1 1 | 33 | | 0.587001 |
| 3 2 | 2 1 | 34 | | 0.325686 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 13 4 2 2 | 29 60 | (-) 23531 | -0.007482 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.014302 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.015244 |
| 4 1 1 1 | 12 5 1 2 | 12 61 | (+) 23608 | -0.007302 |
| 4 1 1 1 | 12 5 1 2 | 12 61 | (-) 23608 | 0.007549 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | 0.007566 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.009520 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.016128 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | (+) 23537 | -0.008671 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | 0.009779 |
| 3 1 2 1 | 13 4 1 2 | 45 60 | (-) 23547 | -0.007756 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.016520 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | 0.018558 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.032524 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | 0.010756 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.023407 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.022054 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.007784 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | -0.007371 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | 0.007370 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.012514 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | -0.010862 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.008775 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | -0.010842 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.014311 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | (+) 23581 | -0.008968 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | (-) 23581 | 0.010154 |
| 2 1 3 1 | 19 4 1 2 | 82 60 | (+) 23584 | -0.012764 |
| 2 1 3 1 | 19 4 1 2 | 82 60 | (-) 23584 | 0.013977 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | 0.009839 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | -0.010653 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | 0.015921 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | -0.017109 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | 0.018414 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | -0.019788 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | (+) 23594 | 0.011557 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | (-) 23594 | -0.012368 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | -0.013597 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | 0.014810 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.014649 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | -0.008415 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | 0.016521 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.024465 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.028763 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | -0.007408 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | 0.009469 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.019323 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.020647 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.018182 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.019305 |
| 2 1 3 1 | 5 6 1 2 | 68 62 | (-) 23758 | 0.007490 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | (+) 23762 | 0.008649 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | (-) 23762 | -0.009580 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | 0.009351 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.010150 |
| 2 1 3 1 | 15 6 1 2 | 78 62 | (-) 23768 | -0.007618 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | -0.007201 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.007870 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | 0.007909 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | -0.008373 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.010471 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.011154 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | (+) 23850 | 0.008938 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | -0.009365 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | (+) 28975 | -0.008967 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | (-) 28975 | 0.010153 |
| 4 2 1 2 | 8 6 2 1 | 24 118 | (+) 28978 | -0.012764 |
| 4 2 1 2 | 8 6 2 1 | 24 118 | (-) 28978 | 0.013977 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | 0.009840 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | -0.010654 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | 0.015921 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | -0.017110 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | 0.018415 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | -0.019788 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.016518 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | 0.018558 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.032525 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | 0.010756 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.023408 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.022054 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.007784 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | -0.007371 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | 0.007370 |
| 4 2 1 2 | 10 8 1 1 | 10 120 | (-) 29152 | 0.007490 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | (+) 29156 | 0.008650 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | (-) 29156 | -0.009581 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | 0.009352 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | -0.010151 |
| 4 2 1 2 | 4 8 2 1 | 20 120 | (-) 29162 | -0.007618 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | -0.007202 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.007870 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | 0.007909 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | -0.008373 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.009520 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.016127 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.012515 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | -0.010863 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | (+) 28988 | 0.011557 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | (-) 28988 | -0.012368 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.013597 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.014810 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.014302 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.015244 |
| 3 2 2 2 | 16 6 1 1 | 48 118 | (+) 29002 | -0.007301 |
| 3 2 2 2 | 16 6 1 1 | 48 118 | (-) 29002 | 0.007549 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | 0.008415 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.024466 |
| 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.010842 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | 0.007409 |
| 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | -0.018182 |
| 3 2 2 2 | 28 21 1 1 | 60 133 | (+) 30424 | -0.008939 |
| 2 2 3 2 | 2 5 1 1 | 65 117 | (-) 28925 | -0.007482 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | (+) 28931 | -0.008671 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | 0.009779 |
| 2 2 3 2 | 18 5 1 1 | 81 117 | (-) 28941 | -0.007756 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.014648 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | 0.016521 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.028764 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | 0.009469 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.020648 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.019305 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.008775 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.014311 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.011155 |
| 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | -0.009365 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.007566 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.019323 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.010471 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.196759
Printed all double excitations greater than 0.007172
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5596 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6566 %
Double Excitation Contribution (+/-): 1.0107 % / 2.3327 %
||T1||/||T2|| : 5.3768
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 64 | | 0.592710 |
| 2 3 | 2 1 | 65 | | 0.321547 |
| 3 2 | 1 1 | 33 | | -0.592624 |
| 3 2 | 2 1 | 34 | | -0.321504 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 13 4 2 2 | 29 60 | (-) 23531 | 0.007568 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.014463 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.015416 |
| 4 1 1 1 | 12 5 1 2 | 12 61 | (+) 23608 | 0.007382 |
| 4 1 1 1 | 12 5 1 2 | 12 61 | (-) 23608 | -0.007633 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | -0.009897 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | -0.010649 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.016465 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | (+) 23537 | 0.008768 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | -0.009890 |
| 3 1 2 1 | 13 4 1 2 | 45 60 | (-) 23547 | 0.007842 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | -0.018951 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.019901 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.033378 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.011117 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.023750 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | 0.022330 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | -0.007886 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | 0.007456 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | -0.007456 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.012472 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | 0.010763 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | -0.009188 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.011079 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.014373 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | (+) 23581 | 0.009093 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | (-) 23581 | -0.010286 |
| 2 1 3 1 | 19 4 1 2 | 82 60 | (+) 23584 | 0.012938 |
| 2 1 3 1 | 19 4 1 2 | 82 60 | (-) 23584 | -0.014153 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | -0.009968 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | 0.010784 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | -0.016120 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | 0.017311 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.018640 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.020024 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | (+) 23594 | -0.011685 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | (-) 23594 | 0.012503 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.013756 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.014983 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | -0.015166 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.008756 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.017022 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.025250 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.029298 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.007637 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.009637 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.019836 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.020800 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | -0.018493 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | 0.019473 |
| 2 1 3 1 | 5 6 1 2 | 68 62 | (-) 23758 | -0.007428 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | (+) 23762 | -0.008588 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | (-) 23762 | 0.009497 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | -0.009269 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | 0.010049 |
| 2 1 3 1 | 15 6 1 2 | 78 62 | (-) 23768 | 0.007549 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | -0.007791 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | -0.007828 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | 0.008286 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.010696 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.010955 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | (+) 23850 | -0.008897 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | 0.009202 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | (+) 28975 | -0.009093 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | (-) 28975 | 0.010287 |
| 4 2 1 2 | 8 6 2 1 | 24 118 | (+) 28978 | -0.012939 |
| 4 2 1 2 | 8 6 2 1 | 24 118 | (-) 28978 | 0.014154 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | 0.009969 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | -0.010786 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | 0.016123 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | -0.017315 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | 0.018644 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | -0.020028 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.018952 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | 0.019903 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.033383 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | 0.011119 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.023755 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.022333 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.007887 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | -0.007456 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | 0.007457 |
| 4 2 1 2 | 10 8 1 1 | 10 120 | (-) 29152 | 0.007429 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | (+) 29156 | 0.008589 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | (-) 29156 | -0.009498 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | 0.009270 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | -0.010050 |
| 4 2 1 2 | 4 8 2 1 | 20 120 | (-) 29162 | -0.007550 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.007792 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | 0.007830 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | -0.008287 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.010650 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.016467 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.012474 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | -0.010765 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | (+) 28988 | 0.011686 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | (-) 28988 | -0.012505 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.013758 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.014985 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.014464 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.015418 |
| 3 2 2 2 | 16 6 1 1 | 48 118 | (+) 29002 | -0.007382 |
| 3 2 2 2 | 16 6 1 1 | 48 118 | (-) 29002 | 0.007634 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | 0.008756 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.025254 |
| 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.011081 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | 0.007639 |
| 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | -0.018495 |
| 3 2 2 2 | 28 21 1 1 | 60 133 | (+) 30424 | -0.008899 |
| 2 2 3 2 | 2 5 1 1 | 65 117 | (-) 28925 | -0.007569 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | (+) 28931 | -0.008768 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | 0.009891 |
| 2 2 3 2 | 18 5 1 1 | 81 117 | (-) 28941 | -0.007843 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.015167 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | 0.017024 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.029302 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | 0.009639 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.020804 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.019476 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.009189 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.014375 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.010956 |
| 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | -0.009203 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.009899 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.019839 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.010697 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.196628
Printed all double excitations greater than 0.007314
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3481 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3671 %
Double Excitation Contribution (+/-): 1.1859 % / 2.4471 %
||T1||/||T2|| : 5.1503
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 64 | | -0.349703 |
| 2 3 | 2 1 | 65 | | 0.572297 |
| 3 2 | 1 1 | 33 | | -0.349494 |
| 3 2 | 2 1 | 34 | | 0.571955 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.008699 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.009339 |
| 4 1 1 1 | 5 6 2 2 | 21 62 | (+) 23711 | -0.008449 |
| 4 1 1 1 | 5 6 2 2 | 21 62 | (-) 23711 | 0.009555 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | 0.018008 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.017505 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.031760 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.010518 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | -0.011103 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.013249 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.021903 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.014669 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | 0.014705 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.022917 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | -0.021377 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | 0.007727 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | 0.016159 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.015557 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | -0.024763 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.028050 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.009424 |
| 2 1 3 1 | 19 4 1 2 | 82 60 | (+) 23584 | 0.008409 |
| 2 1 3 1 | 19 4 1 2 | 82 60 | (-) 23584 | -0.008783 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | -0.009866 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | 0.010296 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.012019 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.012869 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.008610 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.009371 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | -0.009721 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.023880 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.011586 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.018763 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.019313 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.007673 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.011917 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.012843 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | -0.012070 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | 0.013035 |
| 2 1 3 1 | 2 6 1 2 | 65 62 | (+) 23755 | -0.008855 |
| 2 1 3 1 | 2 6 1 2 | 65 62 | (-) 23755 | 0.009910 |
| 2 1 3 1 | 5 6 1 2 | 68 62 | (+) 23758 | -0.012460 |
| 2 1 3 1 | 5 6 1 2 | 68 62 | (-) 23758 | 0.013672 |
| 2 1 3 1 | 7 6 1 2 | 70 62 | (+) 23760 | 0.009309 |
| 2 1 3 1 | 7 6 1 2 | 70 62 | (-) 23760 | -0.010509 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | (+) 23762 | 0.015453 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | (-) 23762 | -0.016894 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | 0.017958 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.019368 |
| 2 1 3 1 | 15 6 1 2 | 78 62 | (+) 23768 | 0.011597 |
| 2 1 3 1 | 15 6 1 2 | 78 62 | (-) 23768 | -0.012478 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | -0.013406 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.014666 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | 0.014143 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | -0.015066 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.018704 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.020272 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | (+) 23850 | 0.017423 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | -0.018702 |
| 4 2 1 2 | 8 6 2 1 | 24 118 | (+) 28978 | 0.008414 |
| 4 2 1 2 | 8 6 2 1 | 24 118 | (-) 28978 | -0.008788 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | -0.009874 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | 0.010304 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | -0.012028 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | 0.012878 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | -0.011109 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.013253 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.021917 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.014678 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | 0.014712 |
| 4 2 1 2 | 7 8 1 1 | 7 120 | (+) 29149 | -0.008861 |
| 4 2 1 2 | 7 8 1 1 | 7 120 | (-) 29149 | 0.009917 |
| 4 2 1 2 | 10 8 1 1 | 10 120 | (+) 29152 | -0.012466 |
| 4 2 1 2 | 10 8 1 1 | 10 120 | (-) 29152 | 0.013679 |
| 4 2 1 2 | 12 8 1 1 | 12 120 | (+) 29154 | 0.009314 |
| 4 2 1 2 | 12 8 1 1 | 12 120 | (-) 29154 | -0.010515 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | (+) 29156 | 0.015464 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | (-) 29156 | -0.016907 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | 0.017972 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | -0.019383 |
| 4 2 1 2 | 4 8 2 1 | 20 120 | (+) 29162 | 0.011605 |
| 4 2 1 2 | 4 8 2 1 | 20 120 | (-) 29162 | -0.012487 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | -0.013414 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.014676 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | 0.014151 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | -0.015074 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.017514 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.031777 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.010525 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.022934 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | -0.021390 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.007731 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | 0.008614 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | -0.009375 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.008703 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.009343 |
| 3 2 2 2 | 25 7 1 1 | 57 119 | (+) 29105 | -0.008453 |
| 3 2 2 2 | 25 7 1 1 | 57 119 | (-) 29105 | 0.009559 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.023892 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | 0.016168 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.018776 |
| 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.024776 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.007679 |
| 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | 0.012075 |
| 3 2 2 2 | 28 21 1 1 | 60 133 | (+) 30424 | -0.017433 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | -0.009726 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.011590 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.019326 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.012851 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | 0.013041 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.015565 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.028065 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.009431 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.020287 |
| 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | -0.018714 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.018017 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.011926 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.018717 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.196333
Printed all double excitations greater than 0.007624
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 174
Number of t2 amplitudes : 37780
Total number of amplitudes in ccsd : 37954
Iter. 1: Coupled cluster RSTAR energy : -107.2938131099758579
Iter. 1: Coupled cluster CCSD energy : -107.2769985296039721
Iter. 2: Coupled cluster CCSD energy : -107.2807547478899153
Iter. 3: Coupled cluster CCSD energy : -107.2830486401448695
Iter. 4: Coupled cluster CCSD energy : -107.2828072825038532
Iter. 5: Coupled cluster CCSD energy : -107.2826956785775963
Iter. 6: Coupled cluster CCSD energy : -107.2826746947470440
Iter. 7: Coupled cluster CCSD energy : -107.2826634572564473
Iter. 8: Coupled cluster CCSD energy : -107.2826557222363562
Iter. 9: Coupled cluster CCSD energy : -107.2826565685503653
Iter. 10: Coupled cluster CCSD energy : -107.2826566323001458
Iter. 11: Coupled cluster CCSD energy : -107.2826568245592114
Iter. 12: Coupled cluster CCSD energy : -107.2826568729554282
Iter. 13: Coupled cluster CCSD energy : -107.2826568293041163
Iter. 14: Coupled cluster CCSD energy : -107.2826567935911157
Iter. 15: Coupled cluster CCSD energy : -107.2826567884874152
CCSD energy converged to within 0.10D-07 is -107.282656788487
Final 2-norm of the CC vector function: 1.92715313D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9782733532
Total RSTAR energy: -107.2938131100
Total CCSD energy: -107.2826567885
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 37954
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2372703629 6.4564550069
2 0.2775801573 7.5533403086
3 0.2911999895 7.9239547961
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.045386425574677
@@ 1 2 -107.005076631215402
@@ 1 3 -106.991456798993070
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4565 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0882 %
Double Excitation Contribution : 4.9118 %
||T1||/||T2|| : 4.3999
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | 0.842750 |
| 1 1 | 2 2 | 58 | | -0.410656 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 11 1 2 2 | 67 57 | 2268 | 0.050507 |
| 1 1 1 1 | 18 1 2 2 | 74 57 | 2758 | 0.046245 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | 6612 | -0.046688 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | 10642 | -0.046688 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9423
Printed all single excitations greater than 0.195026
Printed all double excitations greater than 0.044325
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5533 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0234 %
Double Excitation Contribution : 4.9766 %
||T1||/||T2|| : 4.3697
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 113 | | -0.550148 |
| 2 2 | 2 1 | 114 | | -0.350855 |
| 3 3 | 1 1 | 144 | | 0.550148 |
| 3 3 | 2 1 | 145 | | 0.350855 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | 0.044880 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | -0.044880 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9250
Printed all single excitations greater than 0.194960
Printed all double excitations greater than 0.044616
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.9240 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8941 %
Double Excitation Contribution : 5.1059 %
||T1||/||T2|| : 4.3111
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 113 | | 0.591847 |
| 2 2 | 2 1 | 114 | | 0.315474 |
| 3 3 | 1 1 | 144 | | 0.591847 |
| 3 3 | 2 1 | 145 | | 0.315474 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 7 1 1 | 113 7 | 6335 | 0.011939 |
| 2 1 2 1 | 1 8 1 1 | 113 8 | 6336 | -0.009504 |
| 2 1 2 1 | 1 13 1 1 | 113 13 | 6341 | -0.016239 |
| 2 1 2 1 | 1 23 1 1 | 113 23 | 6351 | 0.013084 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | 6385 | -0.011175 |
| 2 1 2 1 | 1 4 1 2 | 113 60 | 6388 | -0.014303 |
| 2 1 2 1 | 1 6 1 2 | 113 62 | 6390 | 0.011806 |
| 2 1 2 1 | 1 8 1 2 | 113 64 | 6392 | 0.020900 |
| 2 1 2 1 | 2 8 1 2 | 114 64 | 6505 | 0.011233 |
| 2 1 2 1 | 1 11 1 2 | 113 67 | 6395 | 0.026457 |
| 2 1 2 1 | 2 11 1 2 | 114 67 | 6508 | 0.013220 |
| 2 1 2 1 | 1 14 1 2 | 113 70 | 6398 | 0.017311 |
| 2 1 2 1 | 2 14 1 2 | 114 70 | 6511 | 0.010326 |
| 2 1 2 1 | 1 15 1 2 | 113 71 | 6399 | 0.010578 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | 6400 | -0.021881 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | 6513 | -0.011237 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | 6402 | 0.023787 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | 6515 | 0.012840 |
| 2 1 2 1 | 1 28 1 2 | 113 84 | 6412 | -0.012719 |
| 2 1 2 1 | 1 30 1 2 | 113 86 | 6414 | 0.009707 |
| 3 1 3 1 | 1 7 1 1 | 144 7 | 10303 | 0.011939 |
| 3 1 3 1 | 1 8 1 1 | 144 8 | 10304 | -0.009504 |
| 3 1 3 1 | 1 13 1 1 | 144 13 | 10309 | -0.016239 |
| 3 1 3 1 | 1 23 1 1 | 144 23 | 10319 | 0.013084 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | 10353 | -0.011175 |
| 3 1 3 1 | 1 4 1 2 | 144 60 | 10356 | -0.014303 |
| 3 1 3 1 | 1 6 1 2 | 144 62 | 10358 | 0.011806 |
| 3 1 3 1 | 1 8 1 2 | 144 64 | 10360 | 0.020900 |
| 3 1 3 1 | 2 8 1 2 | 145 64 | 10504 | 0.011233 |
| 3 1 3 1 | 1 11 1 2 | 144 67 | 10363 | 0.026457 |
| 3 1 3 1 | 2 11 1 2 | 145 67 | 10507 | 0.013220 |
| 3 1 3 1 | 1 14 1 2 | 144 70 | 10366 | 0.017311 |
| 3 1 3 1 | 2 14 1 2 | 145 70 | 10510 | 0.010326 |
| 3 1 3 1 | 1 15 1 2 | 144 71 | 10367 | 0.010578 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | 10368 | -0.021881 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | 10512 | -0.011237 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | 10370 | 0.023787 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | 10514 | 0.012840 |
| 3 1 3 1 | 1 28 1 2 | 144 84 | 10380 | -0.012719 |
| 3 1 3 1 | 1 30 1 2 | 144 86 | 10382 | 0.009707 |
| 2 2 2 2 | 1 1 1 1 | 113 113 | 6441 | -0.018176 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | -0.031281 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.044873 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | 6783 | -0.016663 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | 7134 | 0.038327 |
| 2 2 2 2 | 8 1 1 1 | 120 113 | 7253 | 0.010329 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | 7373 | 0.038508 |
| 2 2 2 2 | 10 1 1 1 | 122 113 | 7494 | -0.014269 |
| 2 2 2 2 | 13 1 1 1 | 125 113 | 7863 | -0.011921 |
| 2 2 2 2 | 15 1 1 1 | 127 113 | 8114 | 0.014529 |
| 2 2 2 2 | 17 1 1 1 | 129 113 | 8369 | -0.014654 |
| 2 2 2 2 | 18 1 1 1 | 130 113 | 8498 | 0.013516 |
| 2 2 2 2 | 2 2 1 1 | 114 114 | 6555 | -0.011974 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | 6669 | -0.025679 |
| 2 2 2 2 | 4 2 1 1 | 116 114 | 6784 | -0.011667 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | 7135 | 0.020788 |
| 2 2 2 2 | 9 2 1 1 | 121 114 | 7374 | 0.018882 |
| 3 2 3 2 | 1 1 1 1 | 144 113 | 10409 | -0.029505 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | 10553 | -0.025139 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | 10698 | -0.035386 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | 10844 | -0.013071 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | 11288 | 0.029361 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | 11589 | 0.029354 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | 11741 | -0.010499 |
| 3 2 3 2 | 15 1 1 1 | 158 113 | 12516 | 0.010756 |
| 3 2 3 2 | 17 1 1 1 | 160 113 | 12833 | -0.010989 |
| 3 2 3 2 | 18 1 1 1 | 161 113 | 12993 | 0.010633 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | 10410 | -0.025139 |
| 3 2 3 2 | 2 2 1 1 | 145 114 | 10554 | -0.019213 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | 10699 | -0.019787 |
| 3 2 3 2 | 4 2 1 1 | 147 114 | 10845 | -0.009327 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | 11289 | 0.015719 |
| 3 2 3 2 | 9 2 1 1 | 152 114 | 11590 | 0.013933 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | 10411 | -0.035386 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | 10555 | -0.019787 |
| 3 2 3 2 | 3 3 1 1 | 146 115 | 10700 | -0.010283 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | 10412 | -0.013071 |
| 3 2 3 2 | 2 4 1 1 | 145 116 | 10556 | -0.009327 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | 10415 | 0.029361 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | 10559 | 0.015719 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | 10417 | 0.029354 |
| 3 2 3 2 | 2 9 1 1 | 145 121 | 10561 | 0.013933 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | 10418 | -0.010499 |
| 3 2 3 2 | 1 15 1 1 | 144 127 | 10423 | 0.010756 |
| 3 2 3 2 | 1 17 1 1 | 144 129 | 10425 | -0.010989 |
| 3 2 3 2 | 1 18 1 1 | 144 130 | 10426 | 0.010633 |
| 3 3 3 3 | 1 1 1 1 | 144 144 | 10440 | -0.018176 |
| 3 3 3 3 | 2 1 1 1 | 145 144 | 10584 | -0.031281 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | -0.044873 |
| 3 3 3 3 | 4 1 1 1 | 147 144 | 10875 | -0.016663 |
| 3 3 3 3 | 7 1 1 1 | 150 144 | 11319 | 0.038327 |
| 3 3 3 3 | 8 1 1 1 | 151 144 | 11469 | 0.010329 |
| 3 3 3 3 | 9 1 1 1 | 152 144 | 11620 | 0.038508 |
| 3 3 3 3 | 10 1 1 1 | 153 144 | 11772 | -0.014269 |
| 3 3 3 3 | 13 1 1 1 | 156 144 | 12234 | -0.011921 |
| 3 3 3 3 | 15 1 1 1 | 158 144 | 12547 | 0.014529 |
| 3 3 3 3 | 17 1 1 1 | 160 144 | 12864 | -0.014654 |
| 3 3 3 3 | 18 1 1 1 | 161 144 | 13024 | 0.013516 |
| 3 3 3 3 | 2 2 1 1 | 145 145 | 10585 | -0.011974 |
| 3 3 3 3 | 3 2 1 1 | 146 145 | 10730 | -0.025679 |
| 3 3 3 3 | 4 2 1 1 | 147 145 | 10876 | -0.011667 |
| 3 3 3 3 | 7 2 1 1 | 150 145 | 11320 | 0.020788 |
| 3 3 3 3 | 9 2 1 1 | 152 145 | 11621 | 0.018882 |
| 1 2 2 1 | 29 1 1 1 | 91 1 | 19321 | -0.012058 |
| 4 2 3 1 | 9 1 1 1 | 127 1 | 23227 | 0.012058 |
| 4 3 2 1 | 9 1 1 1 | 71 1 | 26756 | 0.012058 |
| 1 3 3 1 | 29 1 1 1 | 107 1 | 29942 | 0.012058 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.194827
Printed all double excitations greater than 0.009038
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 75734
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2329487904 6.3388590359
2 0.2705885614 7.3630893059
3 0.2751061924 7.4860202994
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.049707998122500
@@ 1 2 -107.012068227132389
@@ 1 3 -107.007550596107393
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3389 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3538 %
Double Excitation Contribution (+/-): 0.4708 % / 1.1754 %
||T1||/||T2|| : 7.7295
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | 0.834946 |
| 1 1 | 2 2 | 58 | | -0.423116 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 7 1 2 1 | 63 1 | (+) 1954 | -0.005749 |
| 1 1 1 1 | 13 1 2 1 | 69 1 | (+) 2347 | 0.007558 |
| 1 1 1 1 | 14 1 2 1 | 70 1 | (+) 2416 | 0.005614 |
| 1 1 1 1 | 23 1 2 1 | 79 1 | (+) 3082 | -0.006423 |
| 1 1 1 1 | 30 1 2 1 | 86 1 | (-) 3656 | -0.005623 |
| 1 1 1 1 | 31 1 2 1 | 87 1 | (-) 3742 | 0.005874 |
| 1 1 1 1 | 1 7 2 1 | 57 7 | (-) 1603 | -0.008493 |
| 1 1 1 1 | 1 8 2 1 | 57 8 | (-) 1604 | 0.006459 |
| 1 1 1 1 | 1 13 2 1 | 57 13 | (-) 1609 | 0.011858 |
| 1 1 1 1 | 2 13 2 1 | 58 13 | (-) 1666 | -0.005965 |
| 1 1 1 1 | 1 21 2 1 | 57 21 | (-) 1617 | 0.006362 |
| 1 1 1 1 | 1 23 2 1 | 57 23 | (-) 1619 | -0.009053 |
| 1 1 1 1 | 1 31 2 1 | 57 31 | (-) 1627 | -0.007750 |
| 1 1 1 1 | 4 1 2 2 | 60 57 | (-) 1827 | -0.012002 |
| 1 1 1 1 | 6 1 2 2 | 62 57 | (-) 1948 | 0.009240 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | 0.006599 |
| 1 1 1 1 | 8 1 2 2 | 64 57 | (-) 2073 | 0.019353 |
| 1 1 1 1 | 9 1 2 2 | 65 57 | (-) 2137 | 0.008293 |
| 1 1 1 1 | 11 1 2 2 | 67 57 | (-) 2268 | 0.024231 |
| 1 1 1 1 | 14 1 2 2 | 70 57 | (-) 2472 | 0.016816 |
| 1 1 1 1 | 15 1 2 2 | 71 57 | (-) 2542 | 0.008741 |
| 1 1 1 1 | 16 1 2 2 | 72 57 | (-) 2613 | -0.019751 |
| 1 1 1 1 | 18 1 2 2 | 74 57 | (-) 2758 | 0.022868 |
| 1 1 1 1 | 28 1 2 2 | 84 57 | (-) 3543 | -0.012800 |
| 1 1 1 1 | 30 1 2 2 | 86 57 | (-) 3712 | 0.006610 |
| 1 1 1 1 | 33 1 2 2 | 89 57 | (-) 3973 | -0.005231 |
| 1 1 1 1 | 4 2 2 2 | 60 58 | (-) 1828 | 0.005687 |
| 1 1 1 1 | 8 2 2 2 | 64 58 | (-) 2074 | -0.009870 |
| 1 1 1 1 | 11 2 2 2 | 67 58 | (-) 2269 | -0.012042 |
| 1 1 1 1 | 14 2 2 2 | 70 58 | (-) 2473 | -0.009026 |
| 1 1 1 1 | 16 2 2 2 | 72 58 | (-) 2614 | 0.009931 |
| 1 1 1 1 | 18 2 2 2 | 74 58 | (-) 2759 | -0.011791 |
| 1 1 1 1 | 28 2 2 2 | 84 58 | (-) 3544 | 0.006621 |
| 2 1 2 1 | 17 1 1 1 | 129 1 | (-) 8257 | 0.006459 |
| 2 1 2 1 | 23 1 1 1 | 135 1 | (-) 9046 | -0.005308 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (+) 6385 | -0.009202 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | -0.010247 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | (+) 6498 | -0.010957 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | -0.012416 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | -0.020066 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | -0.023270 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | (+) 6727 | -0.007555 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | (-) 6727 | -0.008609 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | (+) 7078 | 0.017892 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | (-) 7078 | 0.021501 |
| 2 1 2 1 | 8 1 1 2 | 120 57 | (-) 7197 | 0.006035 |
| 2 1 2 1 | 9 1 1 2 | 121 57 | (+) 7317 | 0.016643 |
| 2 1 2 1 | 9 1 1 2 | 121 57 | (-) 7317 | 0.020318 |
| 2 1 2 1 | 10 1 1 2 | 122 57 | (+) 7438 | -0.006431 |
| 2 1 2 1 | 10 1 1 2 | 122 57 | (-) 7438 | -0.007325 |
| 2 1 2 1 | 13 1 1 2 | 125 57 | (+) 7807 | -0.005180 |
| 2 1 2 1 | 13 1 1 2 | 125 57 | (-) 7807 | -0.005893 |
| 2 1 2 1 | 15 1 1 2 | 127 57 | (+) 8058 | 0.006721 |
| 2 1 2 1 | 15 1 1 2 | 127 57 | (-) 8058 | 0.008226 |
| 2 1 2 1 | 17 1 1 2 | 129 57 | (+) 8313 | -0.005862 |
| 2 1 2 1 | 17 1 1 2 | 129 57 | (-) 8313 | -0.006490 |
| 2 1 2 1 | 18 1 1 2 | 130 57 | (+) 8442 | 0.006542 |
| 2 1 2 1 | 18 1 1 2 | 130 57 | (-) 8442 | 0.008745 |
| 2 1 2 1 | 2 2 1 2 | 114 58 | (+) 6499 | 0.005458 |
| 2 1 2 1 | 2 2 1 2 | 114 58 | (-) 6499 | 0.006335 |
| 2 1 2 1 | 3 2 1 2 | 115 58 | (+) 6613 | 0.009842 |
| 2 1 2 1 | 3 2 1 2 | 115 58 | (-) 6613 | 0.011623 |
| 2 1 2 1 | 7 2 1 2 | 119 58 | (+) 7079 | -0.009124 |
| 2 1 2 1 | 7 2 1 2 | 119 58 | (-) 7079 | -0.011043 |
| 2 1 2 1 | 9 2 1 2 | 121 58 | (+) 7318 | -0.007958 |
| 2 1 2 1 | 9 2 1 2 | 121 58 | (-) 7318 | -0.009882 |
| 3 1 3 1 | 17 1 1 1 | 160 1 | (-) 12721 | 0.006459 |
| 3 1 3 1 | 23 1 1 1 | 166 1 | (-) 13696 | -0.005308 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (+) 10353 | -0.009202 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | -0.010247 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | (+) 10497 | -0.010957 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | -0.012416 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | -0.020066 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | -0.023270 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | (+) 10788 | -0.007555 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | (-) 10788 | -0.008609 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | (+) 11232 | 0.017892 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | (-) 11232 | 0.021501 |
| 3 1 3 1 | 8 1 1 2 | 151 57 | (-) 11382 | 0.006035 |
| 3 1 3 1 | 9 1 1 2 | 152 57 | (+) 11533 | 0.016643 |
| 3 1 3 1 | 9 1 1 2 | 152 57 | (-) 11533 | 0.020318 |
| 3 1 3 1 | 10 1 1 2 | 153 57 | (+) 11685 | -0.006431 |
| 3 1 3 1 | 10 1 1 2 | 153 57 | (-) 11685 | -0.007325 |
| 3 1 3 1 | 13 1 1 2 | 156 57 | (+) 12147 | -0.005180 |
| 3 1 3 1 | 13 1 1 2 | 156 57 | (-) 12147 | -0.005893 |
| 3 1 3 1 | 15 1 1 2 | 158 57 | (+) 12460 | 0.006721 |
| 3 1 3 1 | 15 1 1 2 | 158 57 | (-) 12460 | 0.008226 |
| 3 1 3 1 | 17 1 1 2 | 160 57 | (+) 12777 | -0.005862 |
| 3 1 3 1 | 17 1 1 2 | 160 57 | (-) 12777 | -0.006490 |
| 3 1 3 1 | 18 1 1 2 | 161 57 | (+) 12937 | 0.006542 |
| 3 1 3 1 | 18 1 1 2 | 161 57 | (-) 12937 | 0.008745 |
| 3 1 3 1 | 2 2 1 2 | 145 58 | (+) 10498 | 0.005458 |
| 3 1 3 1 | 2 2 1 2 | 145 58 | (-) 10498 | 0.006335 |
| 3 1 3 1 | 3 2 1 2 | 146 58 | (+) 10643 | 0.009842 |
| 3 1 3 1 | 3 2 1 2 | 146 58 | (-) 10643 | 0.011623 |
| 3 1 3 1 | 7 2 1 2 | 150 58 | (+) 11233 | -0.009124 |
| 3 1 3 1 | 7 2 1 2 | 150 58 | (-) 11233 | -0.011043 |
| 3 1 3 1 | 9 2 1 2 | 152 58 | (+) 11534 | -0.007958 |
| 3 1 3 1 | 9 2 1 2 | 152 58 | (-) 11534 | -0.009882 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9428
Printed all single excitations greater than 0.198347
Printed all double excitations greater than 0.005132
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3631 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4638 %
Double Excitation Contribution (+/-): 0.5298 % / 1.0064 %
||T1||/||T2|| : 8.0059
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 113 | | 0.533127 |
| 2 2 | 2 1 | 114 | | 0.360389 |
| 2 2 | 3 1 | 115 | | 0.226296 |
| 3 3 | 1 1 | 144 | | 0.533127 |
| 3 3 | 2 1 | 145 | | 0.360389 |
| 3 3 | 3 1 | 146 | | 0.226296 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 7 1 1 | 113 7 | (-) 6335 | -0.005293 |
| 2 1 2 1 | 1 13 1 1 | 113 13 | (+) 6341 | -0.005498 |
| 2 1 2 1 | 1 13 1 1 | 113 13 | (-) 6341 | 0.007302 |
| 2 1 2 1 | 1 23 1 1 | 113 23 | (-) 6351 | -0.005905 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | 0.005599 |
| 2 1 2 1 | 1 4 1 2 | 113 60 | (+) 6388 | -0.006265 |
| 2 1 2 1 | 1 4 1 2 | 113 60 | (-) 6388 | 0.007008 |
| 2 1 2 1 | 2 4 1 2 | 114 60 | (-) 6501 | 0.004968 |
| 2 1 2 1 | 1 6 1 2 | 113 62 | (-) 6390 | -0.005702 |
| 2 1 2 1 | 1 8 1 2 | 113 64 | (+) 6392 | 0.008876 |
| 2 1 2 1 | 1 8 1 2 | 113 64 | (-) 6392 | -0.009928 |
| 2 1 2 1 | 2 8 1 2 | 114 64 | (+) 6505 | 0.006471 |
| 2 1 2 1 | 2 8 1 2 | 114 64 | (-) 6505 | -0.007180 |
| 2 1 2 1 | 1 11 1 2 | 113 67 | (+) 6395 | 0.010639 |
| 2 1 2 1 | 1 11 1 2 | 113 67 | (-) 6395 | -0.012304 |
| 2 1 2 1 | 2 11 1 2 | 114 67 | (+) 6508 | 0.007101 |
| 2 1 2 1 | 2 11 1 2 | 114 67 | (-) 6508 | -0.008204 |
| 2 1 2 1 | 1 14 1 2 | 113 70 | (+) 6398 | 0.007087 |
| 2 1 2 1 | 1 14 1 2 | 113 70 | (-) 6398 | -0.008159 |
| 2 1 2 1 | 2 14 1 2 | 114 70 | (+) 6511 | 0.005733 |
| 2 1 2 1 | 2 14 1 2 | 114 70 | (-) 6511 | -0.006361 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | -0.008361 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | 0.010052 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | (+) 6513 | -0.005667 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | 0.006768 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | 0.009188 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | -0.010949 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | (+) 6515 | 0.006587 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | (-) 6515 | -0.007695 |
| 2 1 2 1 | 1 28 1 2 | 113 84 | (-) 6412 | 0.005797 |
| 3 1 3 1 | 1 7 1 1 | 144 7 | (-) 10303 | -0.005293 |
| 3 1 3 1 | 1 13 1 1 | 144 13 | (+) 10309 | -0.005498 |
| 3 1 3 1 | 1 13 1 1 | 144 13 | (-) 10309 | 0.007302 |
| 3 1 3 1 | 1 23 1 1 | 144 23 | (-) 10319 | -0.005905 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | 0.005599 |
| 3 1 3 1 | 1 4 1 2 | 144 60 | (+) 10356 | -0.006265 |
| 3 1 3 1 | 1 4 1 2 | 144 60 | (-) 10356 | 0.007008 |
| 3 1 3 1 | 2 4 1 2 | 145 60 | (-) 10500 | 0.004968 |
| 3 1 3 1 | 1 6 1 2 | 144 62 | (-) 10358 | -0.005702 |
| 3 1 3 1 | 1 8 1 2 | 144 64 | (+) 10360 | 0.008876 |
| 3 1 3 1 | 1 8 1 2 | 144 64 | (-) 10360 | -0.009928 |
| 3 1 3 1 | 2 8 1 2 | 145 64 | (+) 10504 | 0.006471 |
| 3 1 3 1 | 2 8 1 2 | 145 64 | (-) 10504 | -0.007180 |
| 3 1 3 1 | 1 11 1 2 | 144 67 | (+) 10363 | 0.010639 |
| 3 1 3 1 | 1 11 1 2 | 144 67 | (-) 10363 | -0.012304 |
| 3 1 3 1 | 2 11 1 2 | 145 67 | (+) 10507 | 0.007101 |
| 3 1 3 1 | 2 11 1 2 | 145 67 | (-) 10507 | -0.008204 |
| 3 1 3 1 | 1 14 1 2 | 144 70 | (+) 10366 | 0.007087 |
| 3 1 3 1 | 1 14 1 2 | 144 70 | (-) 10366 | -0.008159 |
| 3 1 3 1 | 2 14 1 2 | 145 70 | (+) 10510 | 0.005733 |
| 3 1 3 1 | 2 14 1 2 | 145 70 | (-) 10510 | -0.006361 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | -0.008361 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | 0.010052 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | (+) 10512 | -0.005667 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | 0.006768 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | 0.009188 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | -0.010949 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | (+) 10514 | 0.006587 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | (-) 10514 | -0.007695 |
| 3 1 3 1 | 1 28 1 2 | 144 84 | (-) 10380 | 0.005797 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.015462 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.016454 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.017195 |
| 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | -0.006282 |
| 2 2 2 2 | 13 1 1 1 | 125 113 | (-) 7863 | -0.005351 |
| 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | 0.006585 |
| 2 2 2 2 | 17 1 1 1 | 129 113 | (-) 8369 | -0.006520 |
| 2 2 2 2 | 18 1 1 1 | 130 113 | (-) 8498 | 0.006129 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | -0.008571 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | 0.010803 |
| 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | 0.010801 |
| 2 2 2 2 | 7 3 1 1 | 119 115 | (-) 7136 | 0.005291 |
| 2 2 2 2 | 9 3 1 1 | 121 115 | (-) 7375 | 0.006572 |
| 3 2 3 2 | 1 1 1 1 | 144 113 | (+) 10409 | -0.011753 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | -0.010856 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | -0.015266 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | -0.012342 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | -0.005683 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | 0.011833 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | 0.012739 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | (+) 11589 | 0.011244 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | 0.013140 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | -0.010856 |
| 3 2 3 2 | 2 2 1 1 | 145 114 | (+) 10554 | -0.009746 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | -0.011297 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | -0.006806 |
| 3 2 3 2 | 4 2 1 1 | 147 114 | (+) 10845 | -0.005166 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | 0.008515 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | 0.008371 |
| 3 2 3 2 | 9 2 1 1 | 152 114 | (+) 11590 | 0.006982 |
| 3 2 3 2 | 9 2 1 1 | 152 114 | (-) 11590 | 0.008081 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | -0.015266 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | 0.012342 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | -0.011297 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | 0.006806 |
| 3 2 3 2 | 3 3 1 1 | 146 115 | (+) 10700 | -0.010378 |
| 3 2 3 2 | 7 3 1 1 | 150 115 | (+) 11290 | 0.005818 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | -0.005683 |
| 3 2 3 2 | 2 4 1 1 | 145 116 | (+) 10556 | -0.005166 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | 0.011833 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | -0.012739 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | 0.008515 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | -0.008371 |
| 3 2 3 2 | 3 7 1 1 | 146 119 | (+) 10704 | 0.005818 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | (+) 10417 | 0.011244 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | -0.013140 |
| 3 2 3 2 | 2 9 1 1 | 145 121 | (+) 10561 | 0.006982 |
| 3 2 3 2 | 2 9 1 1 | 145 121 | (-) 10561 | -0.008081 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | -0.015462 |
| 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | 0.016454 |
| 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | 0.017195 |
| 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | -0.006282 |
| 3 3 3 3 | 13 1 1 1 | 156 144 | (-) 12234 | -0.005351 |
| 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | 0.006585 |
| 3 3 3 3 | 17 1 1 1 | 160 144 | (-) 12864 | -0.006520 |
| 3 3 3 3 | 18 1 1 1 | 161 144 | (-) 13024 | 0.006129 |
| 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | -0.008571 |
| 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | 0.010803 |
| 3 3 3 3 | 9 2 1 1 | 152 145 | (-) 11621 | 0.010801 |
| 3 3 3 3 | 7 3 1 1 | 150 146 | (-) 11321 | 0.005291 |
| 3 3 3 3 | 9 3 1 1 | 152 146 | (-) 11622 | 0.006572 |
| 1 2 2 1 | 29 1 1 1 | 91 1 | (-) 19321 | -0.005471 |
| 4 2 3 1 | 9 1 1 1 | 127 1 | (-) 23227 | 0.005471 |
| 4 3 2 1 | 9 1 1 1 | 71 1 | (-) 26756 | 0.005471 |
| 1 3 3 1 | 29 1 1 1 | 107 1 | (-) 29942 | 0.005471 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.198458
Printed all double excitations greater than 0.004958
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.4860 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3915 %
Double Excitation Contribution (+/-): 0.3908 % / 1.2177 %
||T1||/||T2|| : 7.8211
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 113 | | 0.550557 |
| 2 2 | 2 1 | 114 | | 0.359577 |
| 2 2 | 3 1 | 115 | | 0.205926 |
| 3 3 | 1 1 | 144 | | -0.550557 |
| 3 3 | 2 1 | 145 | | -0.359577 |
| 3 3 | 3 1 | 146 | | -0.205926 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 7 1 1 | 113 7 | (-) 6335 | -0.005641 |
| 2 1 2 1 | 1 13 1 1 | 113 13 | (+) 6341 | -0.005558 |
| 2 1 2 1 | 1 13 1 1 | 113 13 | (-) 6341 | 0.007673 |
| 2 1 2 1 | 1 23 1 1 | 113 23 | (-) 6351 | -0.006152 |
| 2 1 2 1 | 1 4 1 2 | 113 60 | (+) 6388 | -0.006202 |
| 2 1 2 1 | 1 4 1 2 | 113 60 | (-) 6388 | 0.007374 |
| 2 1 2 1 | 2 4 1 2 | 114 60 | (-) 6501 | 0.005131 |
| 2 1 2 1 | 1 6 1 2 | 113 62 | (-) 6390 | -0.005856 |
| 2 1 2 1 | 1 8 1 2 | 113 64 | (+) 6392 | 0.008833 |
| 2 1 2 1 | 1 8 1 2 | 113 64 | (-) 6392 | -0.010436 |
| 2 1 2 1 | 2 8 1 2 | 114 64 | (+) 6505 | 0.006084 |
| 2 1 2 1 | 2 8 1 2 | 114 64 | (-) 6505 | -0.007403 |
| 2 1 2 1 | 1 11 1 2 | 113 67 | (+) 6395 | 0.010754 |
| 2 1 2 1 | 1 11 1 2 | 113 67 | (-) 6395 | -0.012841 |
| 2 1 2 1 | 2 11 1 2 | 114 67 | (+) 6508 | 0.006821 |
| 2 1 2 1 | 2 11 1 2 | 114 67 | (-) 6508 | -0.008335 |
| 2 1 2 1 | 1 14 1 2 | 113 70 | (+) 6398 | 0.007134 |
| 2 1 2 1 | 1 14 1 2 | 113 70 | (-) 6398 | -0.008513 |
| 2 1 2 1 | 2 14 1 2 | 114 70 | (+) 6511 | 0.005506 |
| 2 1 2 1 | 2 14 1 2 | 114 70 | (-) 6511 | -0.006484 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | -0.008521 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | 0.010445 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | (+) 6513 | -0.005518 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | 0.006825 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | 0.009356 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | -0.011366 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | (+) 6515 | 0.006411 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | (-) 6515 | -0.007758 |
| 2 1 2 1 | 1 28 1 2 | 113 84 | (-) 6412 | 0.005992 |
| 3 1 3 1 | 1 7 1 1 | 144 7 | (-) 10303 | 0.005641 |
| 3 1 3 1 | 1 13 1 1 | 144 13 | (+) 10309 | 0.005558 |
| 3 1 3 1 | 1 13 1 1 | 144 13 | (-) 10309 | -0.007673 |
| 3 1 3 1 | 1 23 1 1 | 144 23 | (-) 10319 | 0.006152 |
| 3 1 3 1 | 1 4 1 2 | 144 60 | (+) 10356 | 0.006202 |
| 3 1 3 1 | 1 4 1 2 | 144 60 | (-) 10356 | -0.007374 |
| 3 1 3 1 | 2 4 1 2 | 145 60 | (-) 10500 | -0.005131 |
| 3 1 3 1 | 1 6 1 2 | 144 62 | (-) 10358 | 0.005856 |
| 3 1 3 1 | 1 8 1 2 | 144 64 | (+) 10360 | -0.008833 |
| 3 1 3 1 | 1 8 1 2 | 144 64 | (-) 10360 | 0.010436 |
| 3 1 3 1 | 2 8 1 2 | 145 64 | (+) 10504 | -0.006084 |
| 3 1 3 1 | 2 8 1 2 | 145 64 | (-) 10504 | 0.007403 |
| 3 1 3 1 | 1 11 1 2 | 144 67 | (+) 10363 | -0.010754 |
| 3 1 3 1 | 1 11 1 2 | 144 67 | (-) 10363 | 0.012841 |
| 3 1 3 1 | 2 11 1 2 | 145 67 | (+) 10507 | -0.006821 |
| 3 1 3 1 | 2 11 1 2 | 145 67 | (-) 10507 | 0.008335 |
| 3 1 3 1 | 1 14 1 2 | 144 70 | (+) 10366 | -0.007134 |
| 3 1 3 1 | 1 14 1 2 | 144 70 | (-) 10366 | 0.008513 |
| 3 1 3 1 | 2 14 1 2 | 145 70 | (+) 10510 | -0.005506 |
| 3 1 3 1 | 2 14 1 2 | 145 70 | (-) 10510 | 0.006484 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | 0.008521 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | -0.010445 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | (+) 10512 | 0.005518 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | -0.006825 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | -0.009356 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | 0.011366 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | (+) 10514 | -0.006411 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | (-) 10514 | 0.007758 |
| 3 1 3 1 | 1 28 1 2 | 144 84 | (-) 10380 | -0.005992 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.016386 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | -0.005188 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.017184 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.017865 |
| 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | -0.006526 |
| 2 2 2 2 | 13 1 1 1 | 125 113 | (-) 7863 | -0.005549 |
| 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | 0.006825 |
| 2 2 2 2 | 17 1 1 1 | 129 113 | (-) 8369 | -0.006756 |
| 2 2 2 2 | 18 1 1 1 | 130 113 | (-) 8498 | 0.006326 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | -0.008908 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | 0.010986 |
| 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | 0.010877 |
| 2 2 2 2 | 9 3 1 1 | 121 115 | (-) 7375 | 0.006110 |
| 3 2 3 2 | 1 1 1 1 | 144 113 | (-) 10409 | -0.013905 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | (-) 10553 | -0.012756 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | -0.011342 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | -0.018088 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | -0.006764 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | 0.011278 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | 0.014504 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | (+) 11589 | 0.011335 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | 0.013997 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | (-) 11741 | -0.005116 |
| 3 2 3 2 | 15 1 1 1 | 158 113 | (-) 12516 | 0.005182 |
| 3 2 3 2 | 17 1 1 1 | 160 113 | (-) 12833 | -0.005098 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | (-) 10410 | -0.012756 |
| 3 2 3 2 | 2 2 1 1 | 145 114 | (-) 10554 | -0.011213 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | -0.006117 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | -0.012983 |
| 3 2 3 2 | 4 2 1 1 | 147 114 | (-) 10845 | -0.005887 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | 0.007307 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | 0.010030 |
| 3 2 3 2 | 9 2 1 1 | 152 114 | (+) 11590 | 0.006616 |
| 3 2 3 2 | 9 2 1 1 | 152 114 | (-) 11590 | 0.008495 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | 0.011342 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | -0.018088 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | 0.006117 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | -0.012983 |
| 3 2 3 2 | 3 3 1 1 | 146 115 | (-) 10700 | -0.011303 |
| 3 2 3 2 | 7 3 1 1 | 150 115 | (-) 11290 | 0.006377 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | -0.006764 |
| 3 2 3 2 | 2 4 1 1 | 145 116 | (-) 10556 | -0.005887 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | -0.011278 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | 0.014504 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | -0.007307 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | 0.010030 |
| 3 2 3 2 | 3 7 1 1 | 146 119 | (-) 10704 | 0.006377 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | (+) 10417 | -0.011335 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | 0.013997 |
| 3 2 3 2 | 2 9 1 1 | 145 121 | (+) 10561 | -0.006616 |
| 3 2 3 2 | 2 9 1 1 | 145 121 | (-) 10561 | 0.008495 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | (-) 10418 | -0.005116 |
| 3 2 3 2 | 1 15 1 1 | 144 127 | (-) 10423 | 0.005182 |
| 3 2 3 2 | 1 17 1 1 | 144 129 | (-) 10425 | -0.005098 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | 0.016386 |
| 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | 0.005188 |
| 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | -0.017184 |
| 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | -0.017865 |
| 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | 0.006526 |
| 3 3 3 3 | 13 1 1 1 | 156 144 | (-) 12234 | 0.005549 |
| 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | -0.006825 |
| 3 3 3 3 | 17 1 1 1 | 160 144 | (-) 12864 | 0.006756 |
| 3 3 3 3 | 18 1 1 1 | 161 144 | (-) 13024 | -0.006326 |
| 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | 0.008908 |
| 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | -0.010986 |
| 3 3 3 3 | 9 2 1 1 | 152 145 | (-) 11621 | -0.010877 |
| 3 3 3 3 | 9 3 1 1 | 152 146 | (-) 11622 | -0.006110 |
| 1 2 2 1 | 29 1 1 1 | 91 1 | (-) 19321 | -0.005657 |
| 4 2 3 1 | 9 1 1 1 | 127 1 | (-) 23227 | 0.005605 |
| 4 3 2 1 | 9 1 1 1 | 71 1 | (-) 26756 | -0.005605 |
| 1 3 3 1 | 29 1 1 1 | 107 1 | (-) 29942 | -0.005657 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.198385
Printed all double excitations greater than 0.005073
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 36046
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2195598207 5.9745266391
2 0.2952548019 8.0342918549
3 0.2990450336 8.1374293059
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.063096967752003
@@ 2 2 -106.987401986565715
@@ 2 3 -106.983611754867638
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9745 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9491 %
Double Excitation Contribution : 5.0509 %
||T1||/||T2|| : 4.3357
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 63 | | 0.840947 |
| 1 2 | 2 1 | 64 | | -0.407201 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 26 2 2 | 49 82 | 10903 | -0.059619 |
| 2 1 1 1 | 22 26 2 2 | 53 82 | 10907 | 0.055224 |
| 2 1 1 1 | 24 26 2 2 | 55 82 | 10909 | 0.054115 |
| 1 1 2 1 | 18 26 1 2 | 80 82 | 10934 | -0.047307 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9406
Printed all single excitations greater than 0.194884
Printed all double excitations greater than 0.044949
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0343 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0925 %
Double Excitation Contribution : 4.9075 %
||T1||/||T2|| : 4.4019
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.768152 |
| 2 1 | 2 2 | 33 | | 0.506639 |
| 2 1 | 3 2 | 34 | | 0.259337 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 15 42 1 1 | 15 42 | 5509 | -0.044472 |
| 1 1 2 1 | 39 41 1 1 | 101 41 | 5461 | 0.045591 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9582
Printed all single excitations greater than 0.195031
Printed all double excitations greater than 0.044306
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1374 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0684 %
Double Excitation Contribution : 4.9316 %
||T1||/||T2|| : 4.3906
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 63 | | -0.254256 |
| 1 2 | 3 1 | 65 | | -0.803923 |
| 1 2 | 4 1 | 66 | | 0.307508 |
| 1 2 | 7 1 | 69 | | 0.305394 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 29 1 2 | 1 85 | 11257 | -0.055097 |
| 2 1 1 1 | 26 29 1 2 | 26 85 | 11282 | 0.045078 |
| 4 1 3 1 | 11 28 1 2 | 129 84 | 11251 | 0.057596 |
| 4 1 3 1 | 15 28 1 2 | 133 84 | 11255 | -0.051693 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9538
Printed all single excitations greater than 0.195006
Printed all double excitations greater than 0.044414
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 71958
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2172587169 5.9119104184
2 0.2928248819 7.9681703670
3 0.2952008577 8.0328239574
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.065398071593663
@@ 2 2 -106.989831906609993
@@ 2 3 -106.987455930807442
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9119 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3176 %
Double Excitation Contribution (+/-): 0.4340 % / 1.2484 %
||T1||/||T2|| : 7.6445
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 63 | | 0.840938 |
| 1 2 | 2 1 | 64 | | -0.418573 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | 0.029137 |
| 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | -0.027331 |
| 2 1 1 1 | 24 26 2 2 | 55 82 | (-) 10909 | -0.026930 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9406
Printed all single excitations greater than 0.198310
Printed all double excitations greater than 0.025942
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9682 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3840 %
Double Excitation Contribution (+/-): 0.4180 % / 1.1980 %
||T1||/||T2|| : 7.8027
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 65 | | -0.212238 |
| 2 1 | 1 2 | 32 | | 0.733405 |
| 2 1 | 2 2 | 33 | | 0.501213 |
| 2 1 | 3 2 | 34 | | 0.265730 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 26 2 1 1 | 26 2 | (-) 160 | -0.005615 |
| 2 1 1 1 | 10 41 2 1 | 41 41 | (+) 5401 | 0.005191 |
| 2 1 1 1 | 10 41 2 1 | 41 41 | (-) 5401 | -0.007584 |
| 2 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | 0.005623 |
| 2 1 1 1 | 16 41 2 1 | 47 41 | (+) 5407 | -0.006695 |
| 2 1 1 1 | 16 41 2 1 | 47 41 | (-) 5407 | 0.010458 |
| 2 1 1 1 | 24 41 2 1 | 55 41 | (-) 5415 | 0.005652 |
| 2 1 1 1 | 26 41 2 1 | 57 41 | (+) 5417 | 0.005598 |
| 2 1 1 1 | 26 41 2 1 | 57 41 | (-) 5417 | -0.007870 |
| 2 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.008279 |
| 2 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | 0.010279 |
| 2 1 1 1 | 15 42 1 1 | 15 42 | (+) 5509 | -0.015305 |
| 2 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.020411 |
| 2 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | 0.006927 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | (+) 5513 | 0.015067 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | -0.018666 |
| 2 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | -0.005658 |
| 2 1 1 1 | 21 42 1 1 | 21 42 | (+) 5515 | 0.015228 |
| 2 1 1 1 | 21 42 1 1 | 21 42 | (-) 5515 | -0.018287 |
| 2 1 1 1 | 22 42 1 1 | 22 42 | (+) 5516 | -0.005249 |
| 2 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | 0.006122 |
| 2 1 1 1 | 27 42 1 1 | 27 42 | (+) 5521 | 0.005625 |
| 2 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | -0.006910 |
| 2 1 1 1 | 29 42 1 1 | 29 42 | (+) 5523 | -0.005422 |
| 2 1 1 1 | 29 42 1 1 | 29 42 | (-) 5523 | 0.005847 |
| 2 1 1 1 | 30 42 1 1 | 30 42 | (+) 5524 | 0.005638 |
| 2 1 1 1 | 30 42 1 1 | 30 42 | (-) 5524 | -0.007498 |
| 2 1 1 1 | 13 42 2 1 | 44 42 | (+) 5538 | -0.008012 |
| 2 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.009199 |
| 2 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | -0.009401 |
| 2 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | 0.010810 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | -0.017697 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.020582 |
| 2 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | -0.006132 |
| 2 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | 0.007055 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | 0.015427 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | -0.018587 |
| 2 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | -0.005557 |
| 2 1 1 1 | 21 42 2 1 | 52 42 | (+) 5546 | 0.015053 |
| 2 1 1 1 | 21 42 2 1 | 52 42 | (-) 5546 | -0.018227 |
| 2 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | -0.005343 |
| 2 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | 0.006122 |
| 2 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | 0.005596 |
| 2 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | -0.006852 |
| 2 1 1 1 | 29 42 2 1 | 60 42 | (+) 5554 | -0.005318 |
| 2 1 1 1 | 29 42 2 1 | 60 42 | (-) 5554 | 0.005850 |
| 2 1 1 1 | 30 42 2 1 | 61 42 | (+) 5555 | 0.005573 |
| 2 1 1 1 | 30 42 2 1 | 61 42 | (-) 5555 | -0.007484 |
| 2 1 1 1 | 2 43 1 1 | 2 43 | (-) 5630 | -0.006513 |
| 2 1 1 1 | 4 43 1 1 | 4 43 | (-) 5632 | -0.011998 |
| 2 1 1 1 | 5 43 1 1 | 5 43 | (-) 5633 | -0.005593 |
| 2 1 1 1 | 7 43 1 1 | 7 43 | (-) 5635 | -0.014605 |
| 2 1 1 1 | 10 43 1 1 | 10 43 | (-) 5638 | -0.010583 |
| 2 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | 0.011802 |
| 2 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | -0.013887 |
| 2 1 1 1 | 24 43 1 1 | 24 43 | (-) 5652 | 0.007786 |
| 2 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | 0.005160 |
| 2 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.007151 |
| 2 1 1 1 | 24 43 2 1 | 55 43 | (+) 5683 | -0.009039 |
| 2 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | 0.013518 |
| 2 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | 0.005481 |
| 2 1 1 1 | 28 43 2 1 | 59 43 | (+) 5687 | 0.010410 |
| 2 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.013031 |
| 2 1 1 1 | 30 43 2 1 | 61 43 | (+) 5689 | 0.009390 |
| 2 1 1 1 | 30 43 2 1 | 61 43 | (-) 5689 | -0.011501 |
| 2 1 1 1 | 13 44 2 1 | 44 44 | (-) 5806 | -0.005656 |
| 2 1 1 1 | 16 44 2 1 | 47 44 | (-) 5809 | -0.007463 |
| 2 1 1 1 | 21 44 2 1 | 52 44 | (-) 5814 | 0.005857 |
| 2 1 1 1 | 23 44 2 1 | 54 44 | (-) 5816 | -0.006831 |
| 2 1 1 1 | 1 29 1 2 | 1 85 | (-) 11257 | 0.007169 |
| 2 1 1 1 | 26 29 1 2 | 26 85 | (-) 11282 | -0.005982 |
| 2 1 1 1 | 30 29 1 2 | 30 85 | (-) 11286 | 0.005264 |
| 2 1 1 1 | 1 29 2 2 | 32 85 | (-) 11288 | 0.005608 |
| 1 1 2 1 | 25 1 1 1 | 87 1 | (-) 87 | -0.005155 |
| 1 1 2 1 | 3 41 1 1 | 65 41 | (-) 5425 | -0.006810 |
| 1 1 2 1 | 29 41 1 1 | 91 41 | (-) 5451 | 0.006958 |
| 1 1 2 1 | 30 41 1 1 | 92 41 | (-) 5452 | -0.005365 |
| 1 1 2 1 | 32 41 1 1 | 94 41 | (-) 5454 | 0.011457 |
| 1 1 2 1 | 34 41 1 1 | 96 41 | (-) 5456 | -0.009515 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | -0.005592 |
| 1 1 2 1 | 36 41 1 1 | 98 41 | (-) 5458 | -0.016883 |
| 1 1 2 1 | 37 41 1 1 | 99 41 | (-) 5459 | -0.007365 |
| 1 1 2 1 | 39 41 1 1 | 101 41 | (-) 5461 | -0.021622 |
| 1 1 2 1 | 42 41 1 1 | 104 41 | (-) 5464 | -0.013915 |
| 1 1 2 1 | 43 41 1 1 | 105 41 | (-) 5465 | -0.008321 |
| 1 1 2 1 | 44 41 1 1 | 106 41 | (-) 5466 | 0.017323 |
| 1 1 2 1 | 46 41 1 1 | 108 41 | (-) 5468 | -0.019711 |
| 1 1 2 1 | 56 41 1 1 | 118 41 | (-) 5478 | 0.010999 |
| 1 1 2 1 | 19 42 1 1 | 81 42 | (-) 5575 | -0.005142 |
| 1 1 2 1 | 25 42 1 1 | 87 42 | (-) 5581 | 0.007095 |
| 1 1 2 1 | 35 42 1 1 | 97 42 | (-) 5591 | -0.005373 |
| 1 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | -0.005178 |
| 1 1 2 1 | 8 43 1 1 | 70 43 | (-) 5698 | -0.005183 |
| 1 1 2 1 | 22 43 1 1 | 84 43 | (+) 5712 | -0.005446 |
| 1 1 2 1 | 22 43 1 1 | 84 43 | (-) 5712 | 0.006315 |
| 1 1 2 1 | 23 43 1 1 | 85 43 | (+) 5713 | -0.006705 |
| 1 1 2 1 | 23 43 1 1 | 85 43 | (-) 5713 | 0.007737 |
| 1 1 2 1 | 24 43 1 1 | 86 43 | (+) 5714 | -0.011820 |
| 1 1 2 1 | 24 43 1 1 | 86 43 | (-) 5714 | 0.013878 |
| 1 1 2 1 | 25 43 1 1 | 87 43 | (-) 5715 | 0.005516 |
| 1 1 2 1 | 28 43 1 1 | 90 43 | (+) 5718 | 0.010801 |
| 1 1 2 1 | 28 43 1 1 | 90 43 | (-) 5718 | -0.012977 |
| 1 1 2 1 | 30 43 1 1 | 92 43 | (+) 5720 | 0.009318 |
| 1 1 2 1 | 30 43 1 1 | 92 43 | (-) 5720 | -0.011538 |
| 1 1 2 1 | 36 43 1 1 | 98 43 | (-) 5726 | -0.005090 |
| 1 1 2 1 | 39 43 1 1 | 101 43 | (-) 5729 | -0.005169 |
| 1 1 2 1 | 33 44 1 1 | 95 44 | (-) 5857 | 0.006473 |
| 1 1 2 1 | 37 44 1 1 | 99 44 | (-) 5861 | -0.006559 |
| 1 1 2 1 | 39 44 1 1 | 101 44 | (+) 5863 | 0.005441 |
| 1 1 2 1 | 39 44 1 1 | 101 44 | (-) 5863 | -0.006137 |
| 4 1 3 1 | 11 1 1 1 | 129 1 | (-) 129 | -0.005630 |
| 4 1 3 1 | 2 41 1 1 | 120 41 | (-) 5480 | -0.005974 |
| 4 1 3 1 | 16 42 1 1 | 134 42 | (-) 5628 | 0.007808 |
| 4 1 3 1 | 8 44 1 1 | 126 44 | (+) 5888 | -0.005811 |
| 4 1 3 1 | 8 44 1 1 | 126 44 | (-) 5888 | 0.007166 |
| 4 1 3 1 | 12 44 1 1 | 130 44 | (+) 5892 | 0.005295 |
| 4 1 3 1 | 12 44 1 1 | 130 44 | (-) 5892 | -0.006553 |
| 4 1 3 1 | 14 44 1 1 | 132 44 | (-) 5894 | -0.006042 |
| 4 1 3 1 | 11 28 1 2 | 129 84 | (-) 11251 | -0.007329 |
| 4 1 3 1 | 15 28 1 2 | 133 84 | (-) 11255 | 0.006709 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9573
Printed all single excitations greater than 0.198377
Printed all double excitations greater than 0.005085
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.0328 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3648 %
Double Excitation Contribution (+/-): 0.4181 % / 1.2171 %
||T1||/||T2|| : 7.7559
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 63 | | -0.276354 |
| 1 2 | 3 1 | 65 | | -0.757552 |
| 1 2 | 4 1 | 66 | | 0.311731 |
| 1 2 | 7 1 | 69 | | 0.327402 |
| 2 1 | 1 2 | 32 | | -0.226936 |
+-----------------------------------------------------------------------------+
| 4 1 3 1 | 11 28 1 2 | 129 84 | (-) 11251 | -0.025908 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9523
Printed all single excitations greater than 0.198358
Printed all double excitations greater than 0.025575
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 36046
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2195598207 5.9745266391
2 0.2952548019 8.0342918549
3 0.2990450336 8.1374293059
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.063096967751989
@@ 3 2 -106.987401986565715
@@ 3 3 -106.983611754867624
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9745 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9491 %
Double Excitation Contribution : 5.0509 %
||T1||/||T2|| : 4.3357
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 79 | | 0.840947 |
| 1 3 | 2 1 | 80 | | -0.407201 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 47 1 2 | 19 103 | 13687 | -0.047307 |
| 3 1 1 1 | 19 47 2 2 | 50 103 | 13718 | -0.059619 |
| 3 1 1 1 | 23 47 2 2 | 54 103 | 13722 | 0.055224 |
| 3 1 1 1 | 25 47 2 2 | 56 103 | 13724 | 0.054115 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9406
Printed all single excitations greater than 0.194884
Printed all double excitations greater than 0.044949
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0343 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0925 %
Double Excitation Contribution : 4.9075 %
||T1||/||T2|| : 4.4019
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.768152 |
| 3 1 | 2 2 | 33 | | 0.506639 |
| 3 1 | 3 2 | 34 | | 0.259337 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 15 42 2 1 | 46 42 | 5540 | -0.044472 |
| 1 1 3 1 | 23 41 1 1 | 101 41 | 5461 | 0.045591 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9582
Printed all single excitations greater than 0.195031
Printed all double excitations greater than 0.044306
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1374 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0684 %
Double Excitation Contribution : 4.9316 %
||T1||/||T2|| : 4.3906
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 79 | | -0.254256 |
| 1 3 | 3 1 | 81 | | -0.803923 |
| 1 3 | 4 1 | 82 | | 0.307508 |
| 1 3 | 7 1 | 85 | | 0.305394 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 50 1 2 | 2 106 | 14072 | -0.055097 |
| 1 1 3 1 | 21 49 1 2 | 99 105 | 14035 | 0.045078 |
| 1 1 3 1 | 52 49 1 2 | 130 105 | 14066 | 0.057596 |
| 1 1 3 1 | 56 49 1 2 | 134 105 | 14070 | -0.051693 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9538
Printed all single excitations greater than 0.195006
Printed all double excitations greater than 0.044414
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 71958
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2172587169 5.9119104184
2 0.2928248819 7.9681703670
3 0.2952008577 8.0328239574
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.065398071593663
@@ 3 2 -106.989831906609993
@@ 3 3 -106.987455930807428
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9119 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3176 %
Double Excitation Contribution (+/-): 0.4340 % / 1.2484 %
||T1||/||T2|| : 7.6445
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 79 | | 0.840938 |
| 1 3 | 2 1 | 80 | | -0.418573 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | 0.029137 |
| 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | -0.027331 |
| 3 1 1 1 | 25 47 2 2 | 56 103 | (-) 13724 | -0.026930 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9406
Printed all single excitations greater than 0.198310
Printed all double excitations greater than 0.025942
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9682 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3840 %
Double Excitation Contribution (+/-): 0.4180 % / 1.1980 %
||T1||/||T2|| : 7.8027
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 81 | | -0.212238 |
| 3 1 | 1 2 | 32 | | 0.733405 |
| 3 1 | 2 2 | 33 | | 0.501213 |
| 3 1 | 3 2 | 34 | | 0.265730 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 26 2 1 1 | 26 2 | (-) 160 | -0.005630 |
| 3 1 1 1 | 10 41 2 1 | 41 41 | (+) 5401 | 0.005191 |
| 3 1 1 1 | 10 41 2 1 | 41 41 | (-) 5401 | -0.007584 |
| 3 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | 0.005623 |
| 3 1 1 1 | 16 41 2 1 | 47 41 | (+) 5407 | -0.006695 |
| 3 1 1 1 | 16 41 2 1 | 47 41 | (-) 5407 | 0.010458 |
| 3 1 1 1 | 24 41 2 1 | 55 41 | (-) 5415 | 0.005652 |
| 3 1 1 1 | 26 41 2 1 | 57 41 | (+) 5417 | 0.005598 |
| 3 1 1 1 | 26 41 2 1 | 57 41 | (-) 5417 | -0.007870 |
| 3 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.009199 |
| 3 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | 0.010810 |
| 3 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.020582 |
| 3 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | 0.007055 |
| 3 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | -0.018587 |
| 3 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | -0.005557 |
| 3 1 1 1 | 21 42 1 1 | 21 42 | (-) 5515 | -0.018227 |
| 3 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | 0.006122 |
| 3 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | -0.006852 |
| 3 1 1 1 | 29 42 1 1 | 29 42 | (-) 5523 | 0.005850 |
| 3 1 1 1 | 30 42 1 1 | 30 42 | (-) 5524 | -0.007484 |
| 3 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.008279 |
| 3 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | 0.010279 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | -0.015305 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.020411 |
| 3 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | 0.006927 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | 0.015067 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | -0.018666 |
| 3 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | -0.005658 |
| 3 1 1 1 | 21 42 2 1 | 52 42 | (+) 5546 | 0.015228 |
| 3 1 1 1 | 21 42 2 1 | 52 42 | (-) 5546 | -0.018287 |
| 3 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | -0.005249 |
| 3 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | 0.006122 |
| 3 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | 0.005625 |
| 3 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | -0.006910 |
| 3 1 1 1 | 29 42 2 1 | 60 42 | (+) 5554 | -0.005422 |
| 3 1 1 1 | 29 42 2 1 | 60 42 | (-) 5554 | 0.005847 |
| 3 1 1 1 | 30 42 2 1 | 61 42 | (+) 5555 | 0.005638 |
| 3 1 1 1 | 30 42 2 1 | 61 42 | (-) 5555 | -0.007498 |
| 3 1 1 1 | 2 43 1 1 | 2 43 | (-) 5630 | -0.006513 |
| 3 1 1 1 | 4 43 1 1 | 4 43 | (-) 5632 | -0.011998 |
| 3 1 1 1 | 5 43 1 1 | 5 43 | (-) 5633 | -0.005593 |
| 3 1 1 1 | 7 43 1 1 | 7 43 | (-) 5635 | -0.014605 |
| 3 1 1 1 | 10 43 1 1 | 10 43 | (-) 5638 | -0.010583 |
| 3 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | 0.011802 |
| 3 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | -0.013887 |
| 3 1 1 1 | 24 43 1 1 | 24 43 | (-) 5652 | 0.007786 |
| 3 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | 0.006315 |
| 3 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.007737 |
| 3 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | 0.013878 |
| 3 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | 0.005516 |
| 3 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.012977 |
| 3 1 1 1 | 30 43 2 1 | 61 43 | (-) 5689 | -0.011538 |
| 3 1 1 1 | 13 44 2 1 | 44 44 | (-) 5806 | -0.005656 |
| 3 1 1 1 | 16 44 2 1 | 47 44 | (-) 5809 | -0.007463 |
| 3 1 1 1 | 21 44 2 1 | 52 44 | (-) 5814 | 0.005857 |
| 3 1 1 1 | 23 44 2 1 | 54 44 | (-) 5816 | -0.006831 |
| 3 1 1 1 | 2 50 1 2 | 2 106 | (-) 14072 | 0.007169 |
| 4 1 2 1 | 3 41 1 1 | 65 41 | (-) 5425 | -0.006810 |
| 4 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | -0.005090 |
| 4 1 2 1 | 8 43 1 1 | 70 43 | (-) 5698 | -0.005169 |
| 1 1 3 1 | 9 1 1 1 | 87 1 | (-) 87 | -0.005155 |
| 1 1 3 1 | 51 1 1 1 | 129 1 | (-) 129 | -0.005615 |
| 1 1 3 1 | 13 41 1 1 | 91 41 | (-) 5451 | 0.006958 |
| 1 1 3 1 | 14 41 1 1 | 92 41 | (-) 5452 | -0.005365 |
| 1 1 3 1 | 16 41 1 1 | 94 41 | (-) 5454 | 0.011457 |
| 1 1 3 1 | 18 41 1 1 | 96 41 | (-) 5456 | -0.009515 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | -0.005592 |
| 1 1 3 1 | 20 41 1 1 | 98 41 | (-) 5458 | -0.016883 |
| 1 1 3 1 | 21 41 1 1 | 99 41 | (-) 5459 | -0.007365 |
| 1 1 3 1 | 23 41 1 1 | 101 41 | (-) 5461 | -0.021622 |
| 1 1 3 1 | 26 41 1 1 | 104 41 | (-) 5464 | -0.013915 |
| 1 1 3 1 | 27 41 1 1 | 105 41 | (-) 5465 | -0.008321 |
| 1 1 3 1 | 28 41 1 1 | 106 41 | (-) 5466 | 0.017323 |
| 1 1 3 1 | 30 41 1 1 | 108 41 | (-) 5468 | -0.019711 |
| 1 1 3 1 | 40 41 1 1 | 118 41 | (-) 5478 | 0.010999 |
| 1 1 3 1 | 42 41 1 1 | 120 41 | (-) 5480 | -0.005974 |
| 1 1 3 1 | 3 42 1 1 | 81 42 | (-) 5575 | -0.005142 |
| 1 1 3 1 | 9 42 1 1 | 87 42 | (-) 5581 | 0.007095 |
| 1 1 3 1 | 19 42 1 1 | 97 42 | (-) 5591 | -0.005373 |
| 1 1 3 1 | 56 42 1 1 | 134 42 | (-) 5628 | 0.007808 |
| 1 1 3 1 | 6 43 1 1 | 84 43 | (-) 5712 | 0.005160 |
| 1 1 3 1 | 7 43 1 1 | 85 43 | (-) 5713 | 0.007151 |
| 1 1 3 1 | 8 43 1 1 | 86 43 | (+) 5714 | -0.009039 |
| 1 1 3 1 | 8 43 1 1 | 86 43 | (-) 5714 | 0.013518 |
| 1 1 3 1 | 9 43 1 1 | 87 43 | (-) 5715 | 0.005481 |
| 1 1 3 1 | 12 43 1 1 | 90 43 | (+) 5718 | 0.010410 |
| 1 1 3 1 | 12 43 1 1 | 90 43 | (-) 5718 | -0.013031 |
| 1 1 3 1 | 14 43 1 1 | 92 43 | (+) 5720 | 0.009390 |
| 1 1 3 1 | 14 43 1 1 | 92 43 | (-) 5720 | -0.011501 |
| 1 1 3 1 | 20 43 1 1 | 98 43 | (-) 5726 | -0.005178 |
| 1 1 3 1 | 23 43 1 1 | 101 43 | (-) 5729 | -0.005183 |
| 1 1 3 1 | 17 44 1 1 | 95 44 | (-) 5857 | 0.007166 |
| 1 1 3 1 | 21 44 1 1 | 99 44 | (-) 5861 | -0.006553 |
| 1 1 3 1 | 23 44 1 1 | 101 44 | (-) 5863 | -0.006042 |
| 1 1 3 1 | 48 44 1 1 | 126 44 | (-) 5888 | 0.006473 |
| 1 1 3 1 | 52 44 1 1 | 130 44 | (-) 5892 | -0.006559 |
| 1 1 3 1 | 54 44 1 1 | 132 44 | (+) 5894 | 0.005441 |
| 1 1 3 1 | 54 44 1 1 | 132 44 | (-) 5894 | -0.006137 |
| 1 1 3 1 | 21 49 1 2 | 99 105 | (-) 14035 | -0.005982 |
| 1 1 3 1 | 25 49 1 2 | 103 105 | (-) 14039 | 0.005264 |
| 1 1 3 1 | 27 49 1 2 | 105 105 | (-) 14041 | 0.005608 |
| 1 1 3 1 | 52 49 1 2 | 130 105 | (-) 14066 | -0.007329 |
| 1 1 3 1 | 56 49 1 2 | 134 105 | (-) 14070 | 0.006709 |
| 4 2 1 1 | 2 16 1 2 | 2 47 | (+) 27642 | -0.015427 |
| 4 2 1 1 | 4 16 1 2 | 4 47 | (+) 27644 | -0.015053 |
| 4 2 1 1 | 5 16 1 2 | 5 47 | (+) 27645 | 0.005343 |
| 4 2 1 1 | 10 16 1 2 | 10 47 | (+) 27650 | -0.005596 |
| 4 2 1 1 | 12 16 1 2 | 12 47 | (+) 27652 | 0.005318 |
| 4 2 1 1 | 13 16 1 2 | 13 47 | (+) 27653 | -0.005573 |
| 3 2 2 1 | 4 17 1 2 | 36 48 | (+) 27770 | 0.005446 |
| 3 2 2 1 | 5 17 1 2 | 37 48 | (+) 27771 | 0.006705 |
| 3 2 2 1 | 6 17 1 2 | 38 48 | (+) 27772 | 0.011820 |
| 3 2 2 1 | 10 17 1 2 | 42 48 | (+) 27776 | -0.010801 |
| 3 2 2 1 | 12 17 1 2 | 44 48 | (+) 27778 | -0.009318 |
| 2 2 3 1 | 27 15 1 2 | 90 46 | (+) 27636 | 0.008012 |
| 2 2 3 1 | 28 15 1 2 | 91 46 | (+) 27637 | 0.009401 |
| 2 2 3 1 | 29 15 1 2 | 92 46 | (+) 27638 | 0.017697 |
| 2 2 3 1 | 30 15 1 2 | 93 46 | (+) 27639 | 0.006132 |
| 2 2 3 1 | 15 18 1 2 | 78 49 | (+) 27906 | 0.005811 |
| 2 2 3 1 | 19 18 1 2 | 82 49 | (+) 27910 | -0.005295 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9573
Printed all single excitations greater than 0.198377
Printed all double excitations greater than 0.005085
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.0328 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3648 %
Double Excitation Contribution (+/-): 0.4181 % / 1.2171 %
||T1||/||T2|| : 7.7559
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 79 | | -0.276354 |
| 1 3 | 3 1 | 81 | | -0.757552 |
| 1 3 | 4 1 | 82 | | 0.311731 |
| 1 3 | 7 1 | 85 | | 0.327402 |
| 3 1 | 1 2 | 32 | | -0.226936 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 52 49 1 2 | 130 105 | (-) 14066 | -0.025908 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9523
Printed all single excitations greater than 0.198358
Printed all double excitations greater than 0.025575
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 34406
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2775802312 7.5533423191
2 0.2787852541 7.5861326616
3 0.3524951867 9.5918819569
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.005076557330966
@@ 4 2 -107.003871534379570
@@ 4 3 -106.930161601808607
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5533 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8888 %
Double Excitation Contribution : 5.1112 %
||T1||/||T2|| : 4.3087
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 64 | | 0.549763 |
| 2 3 | 2 1 | 65 | | 0.350585 |
| 3 2 | 1 1 | 33 | | 0.549764 |
| 3 2 | 2 1 | 34 | | 0.350586 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 13 1 1 1 | 91 1 | 91 | -0.011297 |
| 1 2 3 1 | 49 1 1 1 | 127 1 | 127 | 0.011250 |
| 3 1 1 2 | 1 9 1 1 | 1 71 | 9381 | 0.011250 |
| 3 1 1 2 | 1 45 1 1 | 1 107 | 14205 | 0.011297 |
| 4 1 1 1 | 13 4 2 2 | 29 60 | 23531 | 0.011273 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.022602 |
| 4 1 1 1 | 12 5 1 2 | 12 61 | 23608 | -0.011919 |
| 4 1 1 1 | 5 6 2 2 | 21 62 | 23711 | -0.009632 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | -0.012471 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.014287 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.025056 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.009802 |
| 4 1 1 1 | 13 9 1 2 | 13 65 | 23985 | -0.009070 |
| 4 1 1 1 | 15 9 1 2 | 15 65 | 23987 | -0.014296 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | 0.012260 |
| 4 1 1 1 | 5 9 2 2 | 21 65 | 23993 | 0.011489 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | -0.015316 |
| 3 1 2 1 | 13 4 1 2 | 45 60 | 23547 | 0.012272 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.018227 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | -0.020910 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.039213 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | -0.013786 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | 0.035684 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | 0.009689 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.035967 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.013330 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | -0.011152 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | 0.013610 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.013508 |
| 3 1 2 1 | 26 5 1 2 | 58 61 | 23654 | 0.012519 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.023139 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | 0.021589 |
| 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | 0.009289 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | -0.011245 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.012666 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.020792 |
| 3 1 2 1 | 12 9 1 2 | 44 65 | 24016 | -0.009185 |
| 3 1 2 1 | 14 9 1 2 | 46 65 | 24018 | -0.012529 |
| 3 1 2 1 | 18 9 1 2 | 50 65 | 24022 | 0.010343 |
| 2 1 3 1 | 19 4 1 2 | 82 60 | 23584 | -0.014595 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | 0.011610 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | 0.020694 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | 0.025524 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | 23594 | 0.016889 |
| 2 1 3 1 | 30 4 1 2 | 93 60 | 23595 | 0.009762 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | -0.020782 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.015826 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | -0.017766 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.032228 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | -0.011344 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | 0.028331 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.027807 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.010108 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | 0.010430 |
| 2 1 3 1 | 25 5 1 2 | 88 61 | 23684 | -0.010187 |
| 2 1 3 1 | 26 5 1 2 | 89 61 | 23685 | 0.010002 |
| 2 1 3 1 | 5 6 1 2 | 68 62 | 23758 | -0.009798 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | 23762 | 0.014233 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | 0.016084 |
| 2 1 3 1 | 15 6 1 2 | 78 62 | 23768 | 0.012513 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.013201 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | 0.015005 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.018745 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | 0.016300 |
| 4 2 1 2 | 8 6 2 1 | 24 118 | 28978 | -0.014595 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | 0.011610 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | 0.020694 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | 0.025524 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.018227 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | -0.020910 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.039213 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | -0.013786 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | 0.035684 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | 0.009689 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.035967 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.013330 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | -0.011152 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.013609 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.013508 |
| 4 2 1 2 | 15 7 2 1 | 31 119 | 29079 | 0.012519 |
| 4 2 1 2 | 10 8 1 1 | 10 120 | 29152 | -0.009798 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | 29156 | 0.014233 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | 0.016084 |
| 4 2 1 2 | 4 8 2 1 | 20 120 | 29162 | 0.012513 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | -0.013201 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | 0.015005 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.014287 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.025056 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.009802 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.023139 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | 0.021589 |
| 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | 0.009289 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | 28988 | 0.016889 |
| 3 2 2 2 | 3 6 1 1 | 35 118 | 28989 | 0.009762 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.020782 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.022602 |
| 3 2 2 2 | 16 6 1 1 | 48 118 | 29002 | -0.011919 |
| 3 2 2 2 | 25 7 1 1 | 57 119 | 29105 | -0.009632 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.011245 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | 29379 | -0.009185 |
| 3 2 2 2 | 19 10 1 1 | 51 122 | 29381 | -0.012529 |
| 3 2 2 2 | 23 10 1 1 | 55 122 | 29385 | 0.010343 |
| 2 2 3 2 | 2 5 1 1 | 65 117 | 28925 | 0.011273 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | -0.015316 |
| 2 2 3 2 | 18 5 1 1 | 81 117 | 28941 | 0.012272 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.015826 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | -0.017766 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.032228 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | -0.011344 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | 0.028331 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.027807 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.010108 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | 0.010430 |
| 2 2 3 2 | 30 6 1 1 | 93 118 | 29047 | -0.010187 |
| 2 2 3 2 | 31 6 1 1 | 94 118 | 29048 | 0.010002 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.012666 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.020792 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.018745 |
| 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | 0.016300 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.012471 |
| 2 2 3 2 | 17 10 1 1 | 80 122 | 29410 | -0.009070 |
| 2 2 3 2 | 19 10 1 1 | 82 122 | 29412 | -0.014296 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | 0.012260 |
| 2 2 3 2 | 25 10 1 1 | 88 122 | 29418 | 0.011489 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9425
Printed all single excitations greater than 0.194822
Printed all double excitations greater than 0.009043
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5861 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0964 %
Double Excitation Contribution : 4.9036 %
||T1||/||T2|| : 4.4038
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 64 | | 0.552076 |
| 2 3 | 2 1 | 65 | | 0.349656 |
| 3 2 | 1 1 | 33 | | -0.552076 |
| 3 2 | 2 1 | 34 | | -0.349656 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 13 1 1 1 | 91 1 | 91 | 0.011363 |
| 1 2 3 1 | 49 1 1 1 | 127 1 | 127 | -0.011363 |
| 3 1 1 2 | 1 9 1 1 | 1 71 | 9381 | 0.011363 |
| 3 1 1 2 | 1 45 1 1 | 1 107 | 14205 | 0.011363 |
| 4 1 1 1 | 13 4 2 2 | 29 60 | 23531 | -0.011293 |
| 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | 0.008904 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | -0.022707 |
| 4 1 1 1 | 12 5 1 2 | 12 61 | 23608 | 0.011972 |
| 4 1 1 1 | 14 5 1 2 | 14 61 | 23610 | -0.008992 |
| 4 1 1 1 | 5 6 2 2 | 21 62 | 23711 | 0.009588 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.009219 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | 0.012271 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.023813 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.009241 |
| 4 1 1 1 | 15 9 1 2 | 15 65 | 23987 | 0.011783 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | -0.011382 |
| 4 1 1 1 | 5 9 2 2 | 21 65 | 23993 | -0.011081 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | 0.015363 |
| 3 1 2 1 | 13 4 1 2 | 45 60 | 23547 | -0.012319 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | 0.015661 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.019318 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.038409 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.013338 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.035501 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | -0.009699 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | -0.035992 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | 0.013280 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | 0.011140 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.013587 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | 0.013524 |
| 3 1 2 1 | 26 5 1 2 | 58 61 | 23654 | -0.012513 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.022706 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | -0.021379 |
| 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | -0.009175 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.010939 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | 0.012271 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.020429 |
| 3 1 2 1 | 14 9 1 2 | 46 65 | 24018 | 0.011783 |
| 3 1 2 1 | 18 9 1 2 | 50 65 | 24022 | -0.010061 |
| 3 1 2 1 | 20 9 1 2 | 52 65 | 24024 | -0.008940 |
| 2 1 3 1 | 19 4 1 2 | 82 60 | 23584 | 0.014652 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | -0.011657 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | -0.020780 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | -0.025642 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | 23594 | -0.016965 |
| 2 1 3 1 | 30 4 1 2 | 93 60 | 23595 | -0.009812 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.020884 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | 0.015661 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.017598 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.032114 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.011293 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.028390 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | -0.027957 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | 0.010136 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | -0.010480 |
| 2 1 3 1 | 25 5 1 2 | 88 61 | 23684 | 0.010251 |
| 2 1 3 1 | 26 5 1 2 | 89 61 | 23685 | -0.010073 |
| 2 1 3 1 | 5 6 1 2 | 68 62 | 23758 | 0.009770 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | 23762 | -0.014207 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | -0.016058 |
| 2 1 3 1 | 15 6 1 2 | 78 62 | 23768 | -0.012503 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | 0.013186 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | -0.014987 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.018611 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | -0.016298 |
| 4 2 1 2 | 8 6 2 1 | 24 118 | 28978 | -0.014652 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | 0.011657 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | 0.020780 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | 0.025642 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.015661 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | -0.019318 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.038409 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | -0.013338 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | 0.035501 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | 0.009699 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.035992 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.013280 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | -0.011140 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.013587 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.013524 |
| 4 2 1 2 | 15 7 2 1 | 31 119 | 29079 | 0.012513 |
| 4 2 1 2 | 10 8 1 1 | 10 120 | 29152 | -0.009770 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | 29156 | 0.014207 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | 0.016058 |
| 4 2 1 2 | 4 8 2 1 | 20 120 | 29162 | 0.012503 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | -0.013186 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | 0.014987 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.012271 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.023813 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.009241 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.022706 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | 0.021379 |
| 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | 0.009175 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | 28988 | 0.016965 |
| 3 2 2 2 | 3 6 1 1 | 35 118 | 28989 | 0.009812 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.020884 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.022707 |
| 3 2 2 2 | 16 6 1 1 | 48 118 | 29002 | -0.011972 |
| 3 2 2 2 | 18 6 1 1 | 50 118 | 29004 | 0.008992 |
| 3 2 2 2 | 25 7 1 1 | 57 119 | 29105 | -0.009588 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.010939 |
| 3 2 2 2 | 19 10 1 1 | 51 122 | 29381 | -0.011783 |
| 3 2 2 2 | 23 10 1 1 | 55 122 | 29385 | 0.010061 |
| 3 2 2 2 | 25 10 1 1 | 57 122 | 29387 | 0.008940 |
| 2 2 3 2 | 2 5 1 1 | 65 117 | 28925 | 0.011293 |
| 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | -0.008904 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | -0.015363 |
| 2 2 3 2 | 18 5 1 1 | 81 117 | 28941 | 0.012319 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.015661 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | -0.017598 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.032114 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | -0.011293 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | 0.028390 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.027957 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.010136 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | 0.010480 |
| 2 2 3 2 | 30 6 1 1 | 93 118 | 29047 | -0.010251 |
| 2 2 3 2 | 31 6 1 1 | 94 118 | 29048 | 0.010073 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.012271 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.020429 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.018611 |
| 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | 0.016298 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.009219 |
| 2 2 3 2 | 19 10 1 1 | 82 122 | 29412 | -0.011783 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | 0.011382 |
| 2 2 3 2 | 25 10 1 1 | 88 122 | 29418 | 0.011081 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9440
Printed all single excitations greater than 0.195035
Printed all double excitations greater than 0.008858
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.5919 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0735 %
Double Excitation Contribution : 4.9265 %
||T1||/||T2|| : 4.3930
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 64 | | -0.394355 |
| 2 3 | 2 1 | 65 | | 0.532454 |
| 3 2 | 1 1 | 33 | | -0.394304 |
| 3 2 | 2 1 | 34 | | 0.532384 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 13 2 1 1 | 91 2 | 225 | -0.010917 |
| 1 2 3 1 | 49 2 1 1 | 127 2 | 261 | 0.010904 |
| 3 1 1 2 | 2 9 1 1 | 2 71 | 9382 | 0.010906 |
| 3 1 1 2 | 2 45 1 1 | 2 107 | 14206 | 0.010919 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | -0.015724 |
| 4 1 1 1 | 15 6 1 2 | 15 62 | 23705 | 0.010892 |
| 4 1 1 1 | 5 6 2 2 | 21 62 | 23711 | -0.014840 |
| 4 1 1 1 | 15 6 2 2 | 31 62 | 23721 | 0.011964 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | -0.015030 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.020984 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.037401 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.013810 |
| 4 1 1 1 | 1 11 1 2 | 1 67 | 24161 | -0.011871 |
| 4 1 1 1 | 5 11 1 2 | 5 67 | 24165 | 0.011601 |
| 4 1 1 1 | 7 11 1 2 | 7 67 | 24167 | 0.009975 |
| 4 1 1 1 | 16 11 2 2 | 32 67 | 24192 | -0.009729 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | 0.011157 |
| 3 1 2 1 | 13 4 1 2 | 45 60 | 23547 | -0.008937 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | 0.012961 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.012486 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.027845 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.025054 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | -0.027331 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | 0.009048 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.009155 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | 0.010511 |
| 3 1 2 1 | 26 5 1 2 | 58 61 | 23654 | -0.008978 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.034564 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | 0.009167 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | 0.034631 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | -0.013079 |
| 3 1 2 1 | 7 7 1 2 | 39 63 | 23823 | -0.010898 |
| 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | 0.013315 |
| 3 1 2 1 | 11 7 1 2 | 43 63 | 23827 | -0.013061 |
| 3 1 2 1 | 12 7 1 2 | 44 63 | 23828 | 0.012222 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | -0.012000 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.018137 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.030437 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.011594 |
| 3 1 2 1 | 4 11 1 2 | 36 67 | 24196 | 0.009601 |
| 2 1 3 1 | 19 4 1 2 | 82 60 | 23584 | 0.009869 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | -0.013692 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | -0.018576 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | 23594 | -0.010299 |
| 2 1 3 1 | 30 4 1 2 | 93 60 | 23595 | -0.008967 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.015106 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | 0.011110 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.009404 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.022509 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.019342 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | -0.021541 |
| 2 1 3 1 | 5 6 1 2 | 68 62 | 23758 | -0.014192 |
| 2 1 3 1 | 7 6 1 2 | 70 62 | 23760 | 0.011273 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | 23762 | 0.020250 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | 0.024790 |
| 2 1 3 1 | 15 6 1 2 | 78 62 | 23768 | 0.016847 |
| 2 1 3 1 | 16 6 1 2 | 79 62 | 23769 | 0.009159 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.020374 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | 0.022242 |
| 2 1 3 1 | 29 6 1 2 | 92 62 | 23782 | -0.011753 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.027423 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | 0.026642 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | -0.010024 |
| 2 1 3 1 | 9 7 1 2 | 72 63 | 23856 | 0.010260 |
| 2 1 3 1 | 11 7 1 2 | 74 63 | 23858 | -0.009845 |
| 2 1 3 1 | 12 7 1 2 | 75 63 | 23859 | 0.009788 |
| 4 2 1 2 | 8 6 2 1 | 24 118 | 28978 | 0.009870 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | -0.013694 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | -0.018579 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | 0.012962 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.012488 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.027849 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.025057 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | -0.027335 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.009049 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | -0.009156 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | 0.010513 |
| 4 2 1 2 | 15 7 2 1 | 31 119 | 29079 | -0.008979 |
| 4 2 1 2 | 10 8 1 1 | 10 120 | 29152 | -0.014194 |
| 4 2 1 2 | 12 8 1 1 | 12 120 | 29154 | 0.011275 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | 29156 | 0.020252 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | 0.024793 |
| 4 2 1 2 | 4 8 2 1 | 20 120 | 29162 | 0.016849 |
| 4 2 1 2 | 5 8 2 1 | 21 120 | 29163 | 0.009160 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | -0.020377 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | 0.022244 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.020986 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.037406 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.013812 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.034568 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | 0.009168 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | 0.034635 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.013080 |
| 4 2 1 2 | 12 9 1 1 | 12 121 | 29248 | -0.010899 |
| 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | 0.013317 |
| 4 2 1 2 | 16 9 1 1 | 16 121 | 29252 | -0.013063 |
| 4 2 1 2 | 1 9 2 1 | 17 121 | 29253 | 0.012223 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | 28988 | -0.010301 |
| 3 2 2 2 | 3 6 1 1 | 35 118 | 28989 | -0.008968 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | 0.015108 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | -0.015726 |
| 3 2 2 2 | 19 7 1 1 | 51 119 | 29099 | 0.010894 |
| 3 2 2 2 | 25 7 1 1 | 57 119 | 29105 | -0.014842 |
| 3 2 2 2 | 2 8 1 1 | 34 120 | 29176 | -0.011754 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.012002 |
| 3 2 2 2 | 5 12 1 1 | 37 124 | 29555 | -0.009730 |
| 3 2 2 2 | 9 12 1 1 | 41 124 | 29559 | 0.009602 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | 0.011158 |
| 2 2 3 2 | 18 5 1 1 | 81 117 | 28941 | -0.008938 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | 0.011112 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.009405 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.022512 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.019344 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | -0.021543 |
| 2 2 3 2 | 4 7 1 1 | 67 119 | 29115 | 0.011966 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.018140 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.030441 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.011595 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.027426 |
| 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | 0.026645 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.010026 |
| 2 2 3 2 | 14 8 1 1 | 77 120 | 29219 | 0.010261 |
| 2 2 3 2 | 16 8 1 1 | 79 120 | 29221 | -0.009846 |
| 2 2 3 2 | 17 8 1 1 | 80 120 | 29222 | 0.009790 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.015032 |
| 2 2 3 2 | 5 12 1 1 | 68 124 | 29586 | -0.011873 |
| 2 2 3 2 | 9 12 1 1 | 72 124 | 29590 | 0.011602 |
| 2 2 3 2 | 11 12 1 1 | 74 124 | 29592 | 0.009976 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9569
Printed all single excitations greater than 0.195011
Printed all double excitations greater than 0.008878
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 68718
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2751059083 7.4860125705
2 0.2784756366 7.5777075420
3 0.3520318623 9.5792742588
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.007550880138169
@@ 4 2 -107.004181151838750
@@ 4 3 -106.930624926202384
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4860 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3914 %
Double Excitation Contribution (+/-): 0.3908 % / 1.2178 %
||T1||/||T2|| : 7.8210
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 64 | | 0.550570 |
| 2 3 | 2 1 | 65 | | 0.359554 |
| 2 3 | 3 1 | 66 | | 0.205881 |
| 3 2 | 1 1 | 33 | | 0.550568 |
| 3 2 | 2 1 | 34 | | 0.359554 |
| 3 2 | 3 1 | 35 | | 0.205879 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 13 1 1 1 | 91 1 | (-) 91 | 0.005605 |
| 1 2 3 1 | 49 1 1 1 | 127 1 | (-) 127 | -0.005657 |
| 3 1 1 2 | 1 9 1 1 | 1 71 | (-) 9381 | 0.005657 |
| 3 1 1 2 | 1 45 1 1 | 1 107 | (-) 14205 | 0.005605 |
| 4 1 1 1 | 13 4 2 2 | 29 60 | (-) 23531 | -0.005641 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.009356 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.011367 |
| 4 1 1 1 | 12 5 1 2 | 12 61 | (-) 23608 | 0.005993 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.006141 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.012111 |
| 4 1 1 1 | 15 9 1 2 | 15 65 | (-) 23987 | 0.006310 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | -0.006289 |
| 4 1 1 1 | 5 9 2 2 | 21 65 | (-) 23993 | -0.006311 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | (+) 23537 | -0.005558 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | 0.007673 |
| 3 1 2 1 | 13 4 1 2 | 45 60 | (-) 23547 | -0.006152 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.007716 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | 0.009528 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.019041 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | 0.006615 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.017704 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.017981 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.006634 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | 0.005575 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | -0.006806 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | 0.006760 |
| 3 1 2 1 | 26 5 1 2 | 58 61 | (-) 23654 | -0.006285 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.011652 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | -0.011048 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | -0.006117 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.009782 |
| 3 1 2 1 | 18 9 1 2 | 50 65 | (-) 24022 | -0.005112 |
| 2 1 3 1 | 19 4 1 2 | 82 60 | (+) 23584 | -0.006202 |
| 2 1 3 1 | 19 4 1 2 | 82 60 | (-) 23584 | 0.007375 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | -0.005856 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | 0.008833 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | -0.010436 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | 0.010755 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | -0.012841 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | (+) 23594 | 0.007135 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | (-) 23594 | -0.008514 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | -0.008520 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | 0.010446 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.006187 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | 0.007753 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.011342 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.015432 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | 0.005336 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.011278 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.013989 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.011335 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.013884 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | (-) 23682 | -0.005201 |
| 2 1 3 1 | 25 5 1 2 | 88 61 | (-) 23684 | 0.005095 |
| 2 1 3 1 | 5 6 1 2 | 68 62 | (-) 23758 | 0.005131 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | (+) 23762 | 0.006084 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | (-) 23762 | -0.007403 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | 0.006820 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.008335 |
| 2 1 3 1 | 15 6 1 2 | 78 62 | (+) 23768 | 0.005506 |
| 2 1 3 1 | 15 6 1 2 | 78 62 | (-) 23768 | -0.006484 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | -0.005517 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.006824 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | 0.006410 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | -0.007758 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.007305 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.009364 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | (+) 23850 | 0.006614 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | -0.008324 |
| 4 2 1 2 | 8 6 2 1 | 24 118 | (+) 28978 | -0.006202 |
| 4 2 1 2 | 8 6 2 1 | 24 118 | (-) 28978 | 0.007375 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | -0.005856 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | 0.008833 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | -0.010436 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | 0.010755 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | -0.012841 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.007716 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | 0.009528 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.019041 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | 0.006615 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.017704 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.017981 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.006634 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | 0.005575 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | -0.006806 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | 0.006760 |
| 4 2 1 2 | 15 7 2 1 | 31 119 | (-) 29079 | -0.006285 |
| 4 2 1 2 | 10 8 1 1 | 10 120 | (-) 29152 | 0.005131 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | (+) 29156 | 0.006084 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | (-) 29156 | -0.007403 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | 0.006820 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | -0.008335 |
| 4 2 1 2 | 4 8 2 1 | 20 120 | (+) 29162 | 0.005506 |
| 4 2 1 2 | 4 8 2 1 | 20 120 | (-) 29162 | -0.006484 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | -0.005517 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.006824 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | 0.006410 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | -0.007758 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.006141 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.012111 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.011651 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | -0.011048 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | (+) 28988 | 0.007135 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | (-) 28988 | -0.008514 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.008520 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.010446 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.009356 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.011367 |
| 3 2 2 2 | 16 6 1 1 | 48 118 | (-) 29002 | 0.005993 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.011342 |
| 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.006117 |
| 3 2 2 2 | 23 10 1 1 | 55 122 | (-) 29385 | -0.005112 |
| 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | -0.011335 |
| 3 2 2 2 | 28 21 1 1 | 60 133 | (+) 30424 | -0.006614 |
| 2 2 3 2 | 2 5 1 1 | 65 117 | (-) 28925 | -0.005641 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | (+) 28931 | -0.005558 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | 0.007673 |
| 2 2 3 2 | 18 5 1 1 | 81 117 | (-) 28941 | -0.006152 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.006187 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | 0.007753 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.015432 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | 0.005336 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.013989 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.013884 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | (-) 29045 | -0.005201 |
| 2 2 3 2 | 30 6 1 1 | 93 118 | (-) 29047 | 0.005095 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.009782 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.009364 |
| 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | -0.008324 |
| 2 2 3 2 | 19 10 1 1 | 82 122 | (-) 29412 | 0.006310 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | -0.006289 |
| 2 2 3 2 | 25 10 1 1 | 88 122 | (-) 29418 | -0.006312 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.011278 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.007305 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.198385
Printed all double excitations greater than 0.005073
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5777 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3274 %
Double Excitation Contribution (+/-): 0.4011 % / 1.2715 %
||T1||/||T2|| : 7.6672
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 64 | | 0.560740 |
| 2 3 | 2 1 | 65 | | 0.355462 |
| 3 2 | 1 1 | 33 | | -0.560738 |
| 3 2 | 2 1 | 34 | | -0.355454 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 13 1 1 1 | 91 1 | (-) 91 | -0.005732 |
| 1 2 3 1 | 49 1 1 1 | 127 1 | (-) 127 | 0.005732 |
| 3 1 1 2 | 1 9 1 1 | 1 71 | (-) 9381 | 0.005732 |
| 3 1 1 2 | 1 45 1 1 | 1 107 | (-) 14205 | 0.005732 |
| 4 1 1 1 | 13 4 2 2 | 29 60 | (-) 23531 | 0.005754 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.009488 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.011538 |
| 4 1 1 1 | 12 5 1 2 | 12 61 | (-) 23608 | -0.006082 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | -0.006197 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | -0.007079 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.012567 |
| 4 1 1 1 | 15 9 1 2 | 15 65 | (-) 23987 | -0.006997 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | 0.006165 |
| 4 1 1 1 | 5 9 2 2 | 21 65 | (-) 23993 | 0.005921 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | (+) 23537 | 0.005662 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | -0.007811 |
| 3 1 2 1 | 13 4 1 2 | 45 60 | (-) 23547 | 0.006256 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | -0.009198 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.010557 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.019894 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.006987 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.018176 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | 0.018363 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | -0.006796 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | -0.005696 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | 0.006953 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | -0.006900 |
| 3 1 2 1 | 26 5 1 2 | 58 61 | (-) 23654 | 0.006410 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.011690 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | 0.010965 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | -0.005200 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.006292 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.009812 |
| 2 1 3 1 | 19 4 1 2 | 82 60 | (+) 23584 | 0.006301 |
| 2 1 3 1 | 19 4 1 2 | 82 60 | (-) 23584 | -0.007490 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | 0.005947 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | -0.008966 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | 0.010590 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.010919 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.013042 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | (+) 23594 | -0.007223 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | (-) 23594 | 0.008629 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.008649 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.010612 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | -0.006411 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.008018 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.011882 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.015837 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.005472 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.011762 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.014243 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | -0.011703 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | 0.014097 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | (-) 23682 | 0.005269 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | (+) 23762 | -0.005995 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | (-) 23762 | 0.007290 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | -0.006703 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | 0.008198 |
| 2 1 3 1 | 15 6 1 2 | 78 62 | (+) 23768 | -0.005413 |
| 2 1 3 1 | 15 6 1 2 | 78 62 | (-) 23768 | 0.006381 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | 0.005422 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | -0.006716 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | -0.006297 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | 0.007629 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.007525 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.009278 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | (+) 23850 | -0.006646 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | 0.008161 |
| 4 2 1 2 | 8 6 2 1 | 24 118 | (+) 28978 | -0.006301 |
| 4 2 1 2 | 8 6 2 1 | 24 118 | (-) 28978 | 0.007490 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | -0.005947 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | 0.008966 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | -0.010590 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | 0.010919 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | -0.013042 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.009198 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | 0.010557 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.019895 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | 0.006988 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.018176 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.018363 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.006796 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | 0.005696 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | -0.006953 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | 0.006899 |
| 4 2 1 2 | 15 7 2 1 | 31 119 | (-) 29079 | -0.006410 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | (+) 29156 | 0.005996 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | (-) 29156 | -0.007291 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | 0.006703 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | -0.008198 |
| 4 2 1 2 | 4 8 2 1 | 20 120 | (+) 29162 | 0.005413 |
| 4 2 1 2 | 4 8 2 1 | 20 120 | (-) 29162 | -0.006381 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | -0.005422 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.006716 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | 0.006297 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | -0.007629 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.007079 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.012566 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.011690 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | -0.010965 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | (+) 28988 | 0.007223 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | (-) 28988 | -0.008629 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.008649 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.010612 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.009488 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.011537 |
| 3 2 2 2 | 16 6 1 1 | 48 118 | (-) 29002 | 0.006082 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.011882 |
| 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.006292 |
| 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | -0.011703 |
| 3 2 2 2 | 28 21 1 1 | 60 133 | (+) 30424 | -0.006646 |
| 2 2 3 2 | 2 5 1 1 | 65 117 | (-) 28925 | -0.005754 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | (+) 28931 | -0.005662 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | 0.007811 |
| 2 2 3 2 | 18 5 1 1 | 81 117 | (-) 28941 | -0.006257 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.006411 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | 0.008018 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.015838 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | 0.005472 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.014243 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.014096 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | (-) 29045 | -0.005269 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.005200 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.009812 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.009278 |
| 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | -0.008161 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.006198 |
| 2 2 3 2 | 19 10 1 1 | 82 122 | (-) 29412 | 0.006997 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | -0.006166 |
| 2 2 3 2 | 25 10 1 1 | 88 122 | (-) 29418 | -0.005922 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.011762 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.007525 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9449
Printed all single excitations greater than 0.198320
Printed all double excitations greater than 0.005173
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.5793 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3045 %
Double Excitation Contribution (+/-): 0.4425 % / 1.2530 %
||T1||/||T2|| : 7.6144
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 64 | | -0.411083 |
| 2 3 | 2 1 | 65 | | 0.530407 |
| 3 2 | 1 1 | 33 | | -0.412681 |
| 3 2 | 2 1 | 34 | | 0.532748 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 13 2 1 1 | 91 2 | (-) 225 | 0.005438 |
| 1 2 3 1 | 49 2 1 1 | 127 2 | (-) 261 | -0.005468 |
| 3 1 1 2 | 2 9 1 1 | 2 71 | (-) 9382 | 0.005443 |
| 3 1 1 2 | 2 45 1 1 | 2 107 | (-) 14206 | 0.005412 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.006728 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.008217 |
| 4 1 1 1 | 15 6 1 2 | 15 62 | (-) 23705 | -0.005460 |
| 4 1 1 1 | 5 6 2 2 | 21 62 | (+) 23711 | -0.005355 |
| 4 1 1 1 | 5 6 2 2 | 21 62 | (-) 23711 | 0.007430 |
| 4 1 1 1 | 15 6 2 2 | 31 62 | (-) 23721 | -0.005992 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | 0.008711 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.008826 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.018511 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.006294 |
| 4 1 1 1 | 1 11 1 2 | 1 67 | (-) 24161 | 0.005849 |
| 4 1 1 1 | 5 11 1 2 | 5 67 | (-) 24165 | -0.005738 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | -0.005835 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | -0.005784 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.007927 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.014719 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.013243 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | 0.014275 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | -0.005495 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.017125 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | -0.017329 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | 0.006475 |
| 3 1 2 1 | 7 7 1 2 | 39 63 | (-) 23823 | 0.005430 |
| 3 1 2 1 | 9 7 1 2 | 41 63 | (-) 23825 | -0.006634 |
| 3 1 2 1 | 11 7 1 2 | 43 63 | (-) 23827 | 0.006525 |
| 3 1 2 1 | 12 7 1 2 | 44 63 | (-) 23828 | -0.006120 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | 0.007554 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.006999 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | -0.012024 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.015015 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | -0.006241 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | 0.007148 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.008277 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.009691 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | (-) 23594 | 0.005394 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.006489 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.007887 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.010942 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.006648 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.010950 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.011953 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.008847 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.010282 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | -0.009469 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | 0.011238 |
| 2 1 3 1 | 5 6 1 2 | 68 62 | (+) 23758 | -0.005999 |
| 2 1 3 1 | 5 6 1 2 | 68 62 | (-) 23758 | 0.007144 |
| 2 1 3 1 | 7 6 1 2 | 70 62 | (-) 23760 | -0.005692 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | (+) 23762 | 0.008464 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | (-) 23762 | -0.010194 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | 0.010350 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.012449 |
| 2 1 3 1 | 15 6 1 2 | 78 62 | (+) 23768 | 0.007045 |
| 2 1 3 1 | 15 6 1 2 | 78 62 | (-) 23768 | -0.008465 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | -0.008296 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.010223 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | 0.009161 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | -0.011160 |
| 2 1 3 1 | 29 6 1 2 | 92 62 | (-) 23782 | 0.005897 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.010882 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.013540 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | (+) 23850 | 0.010899 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | -0.013350 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | -0.006219 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | 0.007121 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | -0.008246 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | 0.009655 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | -0.005759 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.007899 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.014662 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.013194 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | 0.014220 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | -0.005473 |
| 4 2 1 2 | 10 8 1 1 | 10 120 | (+) 29152 | -0.005973 |
| 4 2 1 2 | 10 8 1 1 | 10 120 | (-) 29152 | 0.007114 |
| 4 2 1 2 | 12 8 1 1 | 12 120 | (-) 29154 | -0.005668 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | (+) 29156 | 0.008427 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | (-) 29156 | -0.010149 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | 0.010304 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | -0.012393 |
| 4 2 1 2 | 4 8 2 1 | 20 120 | (+) 29162 | 0.007014 |
| 4 2 1 2 | 4 8 2 1 | 20 120 | (-) 29162 | -0.008427 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | -0.008259 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.010177 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | 0.009120 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | -0.011110 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.008781 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.018431 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.006264 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.017047 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | -0.017250 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.006445 |
| 4 2 1 2 | 12 9 1 1 | 12 121 | (-) 29248 | 0.005405 |
| 4 2 1 2 | 14 9 1 1 | 14 121 | (-) 29250 | -0.006604 |
| 4 2 1 2 | 16 9 1 1 | 16 121 | (-) 29252 | 0.006494 |
| 4 2 1 2 | 1 9 2 1 | 17 121 | (-) 29253 | -0.006092 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | (-) 28988 | 0.005373 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | 0.006465 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | -0.007857 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.006702 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.008185 |
| 3 2 2 2 | 19 7 1 1 | 51 119 | (-) 29099 | -0.005435 |
| 3 2 2 2 | 25 7 1 1 | 57 119 | (+) 29105 | -0.005331 |
| 3 2 2 2 | 25 7 1 1 | 57 119 | (-) 29105 | 0.007396 |
| 3 2 2 2 | 2 8 1 1 | 34 120 | (-) 29176 | 0.005870 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.010898 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | 0.007522 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.010913 |
| 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.011966 |
| 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | 0.009432 |
| 3 2 2 2 | 28 21 1 1 | 60 133 | (+) 30424 | -0.010851 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | -0.005812 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.006623 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.011907 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.010244 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | 0.011194 |
| 2 2 3 2 | 4 7 1 1 | 67 119 | (-) 29115 | -0.005964 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.006968 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.014950 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.013479 |
| 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | -0.013291 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.008681 |
| 2 2 3 2 | 5 12 1 1 | 68 124 | (-) 29586 | 0.005823 |
| 2 2 3 2 | 9 12 1 1 | 72 124 | (-) 29590 | -0.005714 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.008814 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.010833 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9571
Printed all single excitations greater than 0.198297
Printed all double excitations greater than 0.005209
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 174
Number of t2 amplitudes : 37780
Total number of amplitudes in ccsd : 37954
Iter. 1: Coupled cluster RSTAR energy : -107.2826567884874152
Iter. 1: Coupled cluster CC3 energy : -107.2945049460391118
Iter. 2: Coupled cluster CC3 energy : -107.2937436208698188
Iter. 3: Coupled cluster CC3 energy : -107.2938719763134827
Iter. 4: Coupled cluster CC3 energy : -107.2939775179555397
Iter. 5: Coupled cluster CC3 energy : -107.2939957058238605
Iter. 6: Coupled cluster CC3 energy : -107.2939833377839847
Iter. 7: Coupled cluster CC3 energy : -107.2939836435757996
Iter. 8: Coupled cluster CC3 energy : -107.2939852238278604
Iter. 9: Coupled cluster CC3 energy : -107.2939848691799227
Iter. 10: Coupled cluster CC3 energy : -107.2939849901334952
Iter. 11: Coupled cluster CC3 energy : -107.2939850391810523
Iter. 12: Coupled cluster CC3 energy : -107.2939849992499575
Iter. 13: Coupled cluster CC3 energy : -107.2939849963599386
CC3 energy converged to within 0.10D-07 is -107.293984996360
Final 2-norm of the CC vector function: 2.84550802D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9782733532
Total RSTAR energy: -107.2826567885
Total CC3 energy: -107.2939849964
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 37954
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.291200
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2316637224 6.3038905589
2 0.2745094608 7.4697824075
3 0.2838355074 7.7235570443
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.062321273918684
@@ 1 2 -107.019475535544984
@@ 1 3 -107.010149488959257
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3039 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7880 %
Double Excitation Contribution : 10.2120 %
||T1||/||T2|| : 2.9652
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | 0.820755 |
| 1 1 | 2 2 | 58 | | -0.400836 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 11 1 2 2 | 67 57 | 2268 | 0.070724 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | 6612 | -0.088637 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | 7078 | 0.064623 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | 10642 | -0.088637 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | 11232 | 0.064623 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9292
Printed all single excitations greater than 0.189513
Printed all double excitations greater than 0.063912
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4698 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6170 %
Double Excitation Contribution : 9.3830 %
||T1||/||T2|| : 3.1077
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 113 | | -0.536421 |
| 2 2 | 2 1 | 114 | | -0.345347 |
| 3 3 | 1 1 | 144 | | 0.536421 |
| 3 3 | 2 1 | 145 | | 0.345347 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | 0.071109 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | -0.071109 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9078
Printed all single excitations greater than 0.190386
Printed all double excitations greater than 0.061264
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.7236 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.8664 %
Double Excitation Contribution : 11.1336 %
||T1||/||T2|| : 2.8252
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 113 | | 0.564162 |
| 2 2 | 2 1 | 114 | | 0.319946 |
| 3 3 | 1 1 | 144 | | 0.564162 |
| 3 3 | 2 1 | 145 | | 0.319946 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.073045 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | -0.073045 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9230
Printed all single excitations greater than 0.188538
Printed all double excitations greater than 0.066734
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= 0.283836
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.231698 6.304834
2 0.274530 7.470338
3 0.283883 7.724839
Converged root to diff. -0.000047 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -107.010102367777520
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3048 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8289 %
Double Excitation Contribution : 10.1711 %
||T1||/||T2|| : 2.9718
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | 0.820941 |
| 1 1 | 2 2 | 58 | | -0.400920 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 11 1 2 2 | 67 57 | 2268 | 0.070617 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | 6612 | -0.088351 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | 7078 | 0.064517 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | 10642 | -0.088351 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | 11232 | 0.064517 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9293
Printed all single excitations greater than 0.189556
Printed all double excitations greater than 0.063784
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4703 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6456 %
Double Excitation Contribution : 9.3544 %
||T1||/||T2|| : 3.1129
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 113 | | -0.536528 |
| 2 2 | 2 1 | 114 | | -0.345384 |
| 3 3 | 1 1 | 144 | | 0.536528 |
| 3 3 | 2 1 | 145 | | 0.345384 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | 0.070956 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | -0.070956 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9080
Printed all single excitations greater than 0.190416
Printed all double excitations greater than 0.061170
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.7248 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.9134 %
Double Excitation Contribution : 11.0866 %
||T1||/||T2|| : 2.8319
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 113 | | 0.564319 |
| 2 2 | 2 1 | 114 | | 0.320016 |
| 3 3 | 1 1 | 144 | | 0.564319 |
| 3 3 | 2 1 | 145 | | 0.320016 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.072862 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | -0.072862 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9232
Printed all single excitations greater than 0.188588
Printed all double excitations greater than 0.066593
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= 0.274530
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.231745 6.306100
2 0.274554 7.471008
Converged root to diff. -0.000025 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -107.019430511527517
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3061 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8794 %
Double Excitation Contribution : 10.1206 %
||T1||/||T2|| : 2.9801
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | 0.821179 |
| 1 1 | 2 2 | 58 | | -0.401022 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 11 1 2 2 | 67 57 | 2268 | 0.070490 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | 6612 | -0.087993 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | 7078 | 0.064383 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | 10642 | -0.087993 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | 11232 | 0.064383 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9295
Printed all single excitations greater than 0.189609
Printed all double excitations greater than 0.063626
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4710 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6814 %
Double Excitation Contribution : 9.3186 %
||T1||/||T2|| : 3.1195
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 113 | | -0.536655 |
| 2 2 | 2 1 | 114 | | -0.345433 |
| 3 3 | 1 1 | 144 | | 0.536655 |
| 3 3 | 2 1 | 145 | | 0.345433 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | 0.070764 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | -0.070764 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9081
Printed all single excitations greater than 0.190454
Printed all double excitations greater than 0.061053
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.231745
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.231953 6.311772
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.231953
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.231953 6.311768
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 -107.062031786181123
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3118 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0993 %
Double Excitation Contribution : 9.9007 %
||T1||/||T2|| : 3.0167
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | 0.822002 |
| 1 1 | 2 2 | 58 | | -0.401514 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 11 1 2 2 | 67 57 | 2268 | 0.069923 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | 6612 | -0.086401 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | 7078 | 0.063769 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | 10642 | -0.086401 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | 11232 | 0.063769 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9300
Printed all single excitations greater than 0.189841
Printed all double excitations greater than 0.062931
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 75734
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.275106
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2289710322 6.2306187303
2 0.2693419424 7.3291670777
3 0.2729684498 7.4278493654
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.065013964154105
@@ 1 2 -107.024643053990957
@@ 1 3 -107.021016546535336
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2306 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2022 %
Double Excitation Contribution (+/-): 1.3482 % / 2.4496 %
||T1||/||T2|| : 5.0330
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | 0.832835 |
| 1 1 | 2 2 | 58 | | -0.419032 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | -0.041562 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | -0.044458 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | -0.041562 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | -0.044458 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9363
Printed all single excitations greater than 0.196165
Printed all double excitations greater than 0.038976
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3292 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8164 %
Double Excitation Contribution (+/-): 1.3526 % / 1.8311 %
||T1||/||T2|| : 5.5146
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 113 | | 0.533517 |
| 2 2 | 2 1 | 114 | | 0.359658 |
| 2 2 | 3 1 | 115 | | 0.215573 |
| 3 3 | 1 1 | 144 | | 0.533517 |
| 3 3 | 2 1 | 145 | | 0.359658 |
| 3 3 | 3 1 | 146 | | 0.215573 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 13 1 1 | 113 13 | (-) 6341 | 0.008545 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | 0.012012 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | 0.009012 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | 0.007378 |
| 2 1 2 1 | 1 2 1 2 | 113 58 | (-) 6386 | -0.007999 |
| 2 1 2 1 | 1 4 1 2 | 113 60 | (+) 6388 | -0.012937 |
| 2 1 2 1 | 1 4 1 2 | 113 60 | (-) 6388 | 0.013333 |
| 2 1 2 1 | 2 4 1 2 | 114 60 | (+) 6501 | -0.008453 |
| 2 1 2 1 | 2 4 1 2 | 114 60 | (-) 6501 | 0.008967 |
| 2 1 2 1 | 1 6 1 2 | 113 62 | (+) 6390 | 0.009874 |
| 2 1 2 1 | 1 6 1 2 | 113 62 | (-) 6390 | -0.010703 |
| 2 1 2 1 | 1 8 1 2 | 113 64 | (+) 6392 | 0.015647 |
| 2 1 2 1 | 1 8 1 2 | 113 64 | (-) 6392 | -0.016407 |
| 2 1 2 1 | 2 8 1 2 | 114 64 | (+) 6505 | 0.010899 |
| 2 1 2 1 | 2 8 1 2 | 114 64 | (-) 6505 | -0.011379 |
| 2 1 2 1 | 1 11 1 2 | 113 67 | (+) 6395 | 0.016955 |
| 2 1 2 1 | 1 11 1 2 | 113 67 | (-) 6395 | -0.018595 |
| 2 1 2 1 | 2 11 1 2 | 114 67 | (+) 6508 | 0.010917 |
| 2 1 2 1 | 2 11 1 2 | 114 67 | (-) 6508 | -0.011999 |
| 2 1 2 1 | 1 14 1 2 | 113 70 | (+) 6398 | 0.010395 |
| 2 1 2 1 | 1 14 1 2 | 113 70 | (-) 6398 | -0.011424 |
| 2 1 2 1 | 2 14 1 2 | 114 70 | (+) 6511 | 0.008198 |
| 2 1 2 1 | 2 14 1 2 | 114 70 | (-) 6511 | -0.008715 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | -0.011266 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | 0.013101 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | (+) 6513 | -0.007448 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | 0.008609 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | 0.011371 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | -0.013180 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | (+) 6515 | 0.008101 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | (-) 6515 | -0.009191 |
| 3 1 3 1 | 1 13 1 1 | 144 13 | (-) 10309 | 0.008545 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | 0.012012 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | 0.009012 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | 0.007378 |
| 3 1 3 1 | 1 2 1 2 | 144 58 | (-) 10354 | -0.007999 |
| 3 1 3 1 | 1 4 1 2 | 144 60 | (+) 10356 | -0.012937 |
| 3 1 3 1 | 1 4 1 2 | 144 60 | (-) 10356 | 0.013333 |
| 3 1 3 1 | 2 4 1 2 | 145 60 | (+) 10500 | -0.008453 |
| 3 1 3 1 | 2 4 1 2 | 145 60 | (-) 10500 | 0.008967 |
| 3 1 3 1 | 1 6 1 2 | 144 62 | (+) 10358 | 0.009874 |
| 3 1 3 1 | 1 6 1 2 | 144 62 | (-) 10358 | -0.010703 |
| 3 1 3 1 | 1 8 1 2 | 144 64 | (+) 10360 | 0.015647 |
| 3 1 3 1 | 1 8 1 2 | 144 64 | (-) 10360 | -0.016407 |
| 3 1 3 1 | 2 8 1 2 | 145 64 | (+) 10504 | 0.010899 |
| 3 1 3 1 | 2 8 1 2 | 145 64 | (-) 10504 | -0.011379 |
| 3 1 3 1 | 1 11 1 2 | 144 67 | (+) 10363 | 0.016955 |
| 3 1 3 1 | 1 11 1 2 | 144 67 | (-) 10363 | -0.018595 |
| 3 1 3 1 | 2 11 1 2 | 145 67 | (+) 10507 | 0.010917 |
| 3 1 3 1 | 2 11 1 2 | 145 67 | (-) 10507 | -0.011999 |
| 3 1 3 1 | 1 14 1 2 | 144 70 | (+) 10366 | 0.010395 |
| 3 1 3 1 | 1 14 1 2 | 144 70 | (-) 10366 | -0.011424 |
| 3 1 3 1 | 2 14 1 2 | 145 70 | (+) 10510 | 0.008198 |
| 3 1 3 1 | 2 14 1 2 | 145 70 | (-) 10510 | -0.008715 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | -0.011266 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | 0.013101 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | (+) 10512 | -0.007448 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | 0.008609 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | 0.011371 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | -0.013180 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | (+) 10514 | 0.008101 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | (-) 10514 | -0.009191 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | -0.007612 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.025633 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | -0.008156 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.022686 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.020738 |
| 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | -0.007719 |
| 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | 0.007209 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | -0.014030 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | 0.014712 |
| 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | 0.012891 |
| 2 2 2 2 | 9 3 1 1 | 121 115 | (-) 7375 | 0.007388 |
| 3 2 3 2 | 1 1 1 1 | 144 113 | (+) 10409 | -0.027786 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | -0.024413 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | -0.029912 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | -0.023033 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | -0.011635 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | -0.007238 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | 0.018553 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | 0.019102 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | (+) 11589 | 0.014370 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | 0.016600 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | -0.024413 |
| 3 2 3 2 | 2 2 1 1 | 145 114 | (+) 10554 | -0.020523 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | -0.021131 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | -0.012483 |
| 3 2 3 2 | 4 2 1 1 | 147 114 | (+) 10845 | -0.009680 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | 0.012890 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | 0.012353 |
| 3 2 3 2 | 9 2 1 1 | 152 114 | (+) 11590 | 0.008623 |
| 3 2 3 2 | 9 2 1 1 | 152 114 | (-) 11590 | 0.010071 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | -0.029912 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | 0.023033 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | -0.021131 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | 0.012483 |
| 3 2 3 2 | 3 3 1 1 | 146 115 | (+) 10700 | -0.016212 |
| 3 2 3 2 | 4 3 1 1 | 147 115 | (+) 10846 | -0.007269 |
| 3 2 3 2 | 7 3 1 1 | 150 115 | (+) 11290 | 0.007411 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | -0.011635 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | 0.007238 |
| 3 2 3 2 | 2 4 1 1 | 145 116 | (+) 10556 | -0.009680 |
| 3 2 3 2 | 3 4 1 1 | 146 116 | (+) 10701 | -0.007269 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | 0.018553 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | -0.019102 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | 0.012890 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | -0.012353 |
| 3 2 3 2 | 3 7 1 1 | 146 119 | (+) 10704 | 0.007411 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | (+) 10417 | 0.014370 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | -0.016600 |
| 3 2 3 2 | 2 9 1 1 | 145 121 | (+) 10561 | 0.008623 |
| 3 2 3 2 | 2 9 1 1 | 145 121 | (-) 10561 | -0.010071 |
| 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | -0.007612 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | -0.025633 |
| 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | -0.008156 |
| 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | 0.022686 |
| 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | 0.020738 |
| 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | -0.007719 |
| 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | 0.007209 |
| 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | -0.014030 |
| 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | 0.014712 |
| 3 3 3 3 | 9 2 1 1 | 152 145 | (-) 11621 | 0.012891 |
| 3 3 3 3 | 9 3 1 1 | 152 146 | (-) 11622 | 0.007388 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.196791
Printed all double excitations greater than 0.007137
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.4278 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6700 %
Double Excitation Contribution (+/-): 0.8853 % / 2.4447 %
||T1||/||T2|| : 5.3880
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 113 | | 0.547119 |
| 2 2 | 2 1 | 114 | | 0.358061 |
| 2 2 | 3 1 | 115 | | 0.197306 |
| 3 3 | 1 1 | 144 | | -0.547119 |
| 3 3 | 2 1 | 145 | | -0.358061 |
| 3 3 | 3 1 | 146 | | -0.197306 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 13 1 1 | 113 13 | (-) 6341 | 0.008939 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (+) 6385 | -0.009528 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | 0.010036 |
| 2 1 2 1 | 1 2 1 2 | 113 58 | (-) 6386 | -0.007527 |
| 2 1 2 1 | 1 4 1 2 | 113 60 | (+) 6388 | -0.013006 |
| 2 1 2 1 | 1 4 1 2 | 113 60 | (-) 6388 | 0.013951 |
| 2 1 2 1 | 2 4 1 2 | 114 60 | (+) 6501 | -0.008126 |
| 2 1 2 1 | 2 4 1 2 | 114 60 | (-) 6501 | 0.009243 |
| 2 1 2 1 | 1 6 1 2 | 113 62 | (+) 6390 | 0.010194 |
| 2 1 2 1 | 1 6 1 2 | 113 62 | (-) 6390 | -0.010946 |
| 2 1 2 1 | 1 8 1 2 | 113 64 | (+) 6392 | 0.015699 |
| 2 1 2 1 | 1 8 1 2 | 113 64 | (-) 6392 | -0.017156 |
| 2 1 2 1 | 2 8 1 2 | 114 64 | (+) 6505 | 0.010473 |
| 2 1 2 1 | 2 8 1 2 | 114 64 | (-) 6505 | -0.011720 |
| 2 1 2 1 | 1 9 1 2 | 113 65 | (-) 6393 | -0.007343 |
| 2 1 2 1 | 1 11 1 2 | 113 67 | (+) 6395 | 0.017193 |
| 2 1 2 1 | 1 11 1 2 | 113 67 | (-) 6395 | -0.019305 |
| 2 1 2 1 | 2 11 1 2 | 114 67 | (+) 6508 | 0.010637 |
| 2 1 2 1 | 2 11 1 2 | 114 67 | (-) 6508 | -0.012194 |
| 2 1 2 1 | 1 14 1 2 | 113 70 | (+) 6398 | 0.010459 |
| 2 1 2 1 | 1 14 1 2 | 113 70 | (-) 6398 | -0.011884 |
| 2 1 2 1 | 2 14 1 2 | 114 70 | (+) 6511 | 0.007941 |
| 2 1 2 1 | 2 14 1 2 | 114 70 | (-) 6511 | -0.008903 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | -0.011458 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | 0.013546 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | 0.008692 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | 0.011515 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | -0.013635 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | (+) 6515 | 0.007894 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | (-) 6515 | -0.009294 |
| 3 1 3 1 | 1 13 1 1 | 144 13 | (-) 10309 | -0.008939 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (+) 10353 | 0.009528 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | -0.010036 |
| 3 1 3 1 | 1 2 1 2 | 144 58 | (-) 10354 | 0.007527 |
| 3 1 3 1 | 1 4 1 2 | 144 60 | (+) 10356 | 0.013006 |
| 3 1 3 1 | 1 4 1 2 | 144 60 | (-) 10356 | -0.013951 |
| 3 1 3 1 | 2 4 1 2 | 145 60 | (+) 10500 | 0.008126 |
| 3 1 3 1 | 2 4 1 2 | 145 60 | (-) 10500 | -0.009243 |
| 3 1 3 1 | 1 6 1 2 | 144 62 | (+) 10358 | -0.010194 |
| 3 1 3 1 | 1 6 1 2 | 144 62 | (-) 10358 | 0.010946 |
| 3 1 3 1 | 1 8 1 2 | 144 64 | (+) 10360 | -0.015699 |
| 3 1 3 1 | 1 8 1 2 | 144 64 | (-) 10360 | 0.017156 |
| 3 1 3 1 | 2 8 1 2 | 145 64 | (+) 10504 | -0.010473 |
| 3 1 3 1 | 2 8 1 2 | 145 64 | (-) 10504 | 0.011720 |
| 3 1 3 1 | 1 9 1 2 | 144 65 | (-) 10361 | 0.007343 |
| 3 1 3 1 | 1 11 1 2 | 144 67 | (+) 10363 | -0.017193 |
| 3 1 3 1 | 1 11 1 2 | 144 67 | (-) 10363 | 0.019305 |
| 3 1 3 1 | 2 11 1 2 | 145 67 | (+) 10507 | -0.010637 |
| 3 1 3 1 | 2 11 1 2 | 145 67 | (-) 10507 | 0.012194 |
| 3 1 3 1 | 1 14 1 2 | 144 70 | (+) 10366 | -0.010459 |
| 3 1 3 1 | 1 14 1 2 | 144 70 | (-) 10366 | 0.011884 |
| 3 1 3 1 | 2 14 1 2 | 145 70 | (+) 10510 | -0.007941 |
| 3 1 3 1 | 2 14 1 2 | 145 70 | (-) 10510 | 0.008903 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | 0.011458 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | -0.013546 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | -0.008692 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | -0.011515 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | 0.013635 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | (+) 10514 | -0.007894 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | (-) 10514 | 0.009294 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | -0.008108 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.026932 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | -0.008542 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.023565 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.021432 |
| 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | -0.007981 |
| 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | 0.007442 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | -0.014512 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | 0.014960 |
| 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | 0.012991 |
| 3 2 3 2 | 1 1 1 1 | 144 113 | (-) 10409 | -0.029845 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | (-) 10553 | -0.026183 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | -0.022593 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | -0.032703 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | -0.012736 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | 0.017786 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | 0.021376 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | (+) 11589 | 0.014705 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | 0.017282 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | (-) 10410 | -0.026183 |
| 3 2 3 2 | 2 2 1 1 | 145 114 | (-) 10554 | -0.021714 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | -0.011990 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | -0.022575 |
| 3 2 3 2 | 4 2 1 1 | 147 114 | (-) 10845 | -0.010274 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | 0.011354 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | 0.014400 |
| 3 2 3 2 | 9 2 1 1 | 152 114 | (+) 11590 | 0.008515 |
| 3 2 3 2 | 9 2 1 1 | 152 114 | (-) 11590 | 0.010222 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | 0.022593 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | -0.032703 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | 0.011990 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | -0.022575 |
| 3 2 3 2 | 3 3 1 1 | 146 115 | (-) 10700 | -0.016632 |
| 3 2 3 2 | 4 3 1 1 | 147 115 | (-) 10846 | -0.007676 |
| 3 2 3 2 | 7 3 1 1 | 150 115 | (-) 11290 | 0.007786 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | -0.012736 |
| 3 2 3 2 | 2 4 1 1 | 145 116 | (-) 10556 | -0.010274 |
| 3 2 3 2 | 3 4 1 1 | 146 116 | (-) 10701 | -0.007676 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | -0.017786 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | 0.021376 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | -0.011354 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | 0.014400 |
| 3 2 3 2 | 3 7 1 1 | 146 119 | (-) 10704 | 0.007786 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | (+) 10417 | -0.014705 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | 0.017282 |
| 3 2 3 2 | 2 9 1 1 | 145 121 | (+) 10561 | -0.008515 |
| 3 2 3 2 | 2 9 1 1 | 145 121 | (-) 10561 | 0.010222 |
| 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | 0.008108 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | 0.026932 |
| 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | 0.008542 |
| 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | -0.023565 |
| 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | -0.021432 |
| 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | 0.007981 |
| 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | -0.007442 |
| 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | 0.014512 |
| 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | -0.014960 |
| 3 3 3 3 | 9 2 1 1 | 152 145 | (-) 11621 | -0.012991 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.196642
Printed all double excitations greater than 0.007299
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= 0.272968
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.228982 6.230920
2 0.269345 7.329239
3 0.272979 7.428128
Converged root to diff. -0.000010 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -107.021006307092108
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2309 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2071 %
Double Excitation Contribution (+/-): 1.3462 % / 2.4467 %
||T1||/||T2|| : 5.0364
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | 0.832863 |
| 1 1 | 2 2 | 58 | | -0.419026 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | -0.041525 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | -0.044419 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | -0.041525 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | -0.044419 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9363
Printed all single excitations greater than 0.196170
Printed all double excitations greater than 0.038951
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3292 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8196 %
Double Excitation Contribution (+/-): 1.3508 % / 1.8296 %
||T1||/||T2|| : 5.5174
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 113 | | 0.533540 |
| 2 2 | 2 1 | 114 | | 0.359649 |
| 2 2 | 3 1 | 115 | | 0.215580 |
| 3 3 | 1 1 | 144 | | 0.533540 |
| 3 3 | 2 1 | 145 | | 0.359649 |
| 3 3 | 3 1 | 146 | | 0.215580 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 13 1 1 | 113 13 | (-) 6341 | 0.008543 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | 0.012000 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | 0.009003 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | 0.007374 |
| 2 1 2 1 | 1 2 1 2 | 113 58 | (-) 6386 | -0.007993 |
| 2 1 2 1 | 1 4 1 2 | 113 60 | (+) 6388 | -0.012925 |
| 2 1 2 1 | 1 4 1 2 | 113 60 | (-) 6388 | 0.013321 |
| 2 1 2 1 | 2 4 1 2 | 114 60 | (+) 6501 | -0.008447 |
| 2 1 2 1 | 2 4 1 2 | 114 60 | (-) 6501 | 0.008959 |
| 2 1 2 1 | 1 6 1 2 | 113 62 | (+) 6390 | 0.009867 |
| 2 1 2 1 | 1 6 1 2 | 113 62 | (-) 6390 | -0.010695 |
| 2 1 2 1 | 1 8 1 2 | 113 64 | (+) 6392 | 0.015637 |
| 2 1 2 1 | 1 8 1 2 | 113 64 | (-) 6392 | -0.016396 |
| 2 1 2 1 | 2 8 1 2 | 114 64 | (+) 6505 | 0.010893 |
| 2 1 2 1 | 2 8 1 2 | 114 64 | (-) 6505 | -0.011372 |
| 2 1 2 1 | 1 11 1 2 | 113 67 | (+) 6395 | 0.016947 |
| 2 1 2 1 | 1 11 1 2 | 113 67 | (-) 6395 | -0.018586 |
| 2 1 2 1 | 2 11 1 2 | 114 67 | (+) 6508 | 0.010912 |
| 2 1 2 1 | 2 11 1 2 | 114 67 | (-) 6508 | -0.011993 |
| 2 1 2 1 | 1 14 1 2 | 113 70 | (+) 6398 | 0.010391 |
| 2 1 2 1 | 1 14 1 2 | 113 70 | (-) 6398 | -0.011420 |
| 2 1 2 1 | 2 14 1 2 | 114 70 | (+) 6511 | 0.008195 |
| 2 1 2 1 | 2 14 1 2 | 114 70 | (-) 6511 | -0.008711 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | -0.011263 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | 0.013098 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | (+) 6513 | -0.007445 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | 0.008607 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | 0.011369 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | -0.013178 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | (+) 6515 | 0.008099 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | (-) 6515 | -0.009189 |
| 3 1 3 1 | 1 13 1 1 | 144 13 | (-) 10309 | 0.008543 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | 0.012000 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | 0.009003 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | 0.007374 |
| 3 1 3 1 | 1 2 1 2 | 144 58 | (-) 10354 | -0.007993 |
| 3 1 3 1 | 1 4 1 2 | 144 60 | (+) 10356 | -0.012925 |
| 3 1 3 1 | 1 4 1 2 | 144 60 | (-) 10356 | 0.013321 |
| 3 1 3 1 | 2 4 1 2 | 145 60 | (+) 10500 | -0.008447 |
| 3 1 3 1 | 2 4 1 2 | 145 60 | (-) 10500 | 0.008959 |
| 3 1 3 1 | 1 6 1 2 | 144 62 | (+) 10358 | 0.009867 |
| 3 1 3 1 | 1 6 1 2 | 144 62 | (-) 10358 | -0.010695 |
| 3 1 3 1 | 1 8 1 2 | 144 64 | (+) 10360 | 0.015637 |
| 3 1 3 1 | 1 8 1 2 | 144 64 | (-) 10360 | -0.016396 |
| 3 1 3 1 | 2 8 1 2 | 145 64 | (+) 10504 | 0.010893 |
| 3 1 3 1 | 2 8 1 2 | 145 64 | (-) 10504 | -0.011372 |
| 3 1 3 1 | 1 11 1 2 | 144 67 | (+) 10363 | 0.016947 |
| 3 1 3 1 | 1 11 1 2 | 144 67 | (-) 10363 | -0.018586 |
| 3 1 3 1 | 2 11 1 2 | 145 67 | (+) 10507 | 0.010912 |
| 3 1 3 1 | 2 11 1 2 | 145 67 | (-) 10507 | -0.011993 |
| 3 1 3 1 | 1 14 1 2 | 144 70 | (+) 10366 | 0.010391 |
| 3 1 3 1 | 1 14 1 2 | 144 70 | (-) 10366 | -0.011420 |
| 3 1 3 1 | 2 14 1 2 | 145 70 | (+) 10510 | 0.008195 |
| 3 1 3 1 | 2 14 1 2 | 145 70 | (-) 10510 | -0.008711 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | -0.011263 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | 0.013098 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | (+) 10512 | -0.007445 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | 0.008607 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | 0.011369 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | -0.013178 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | (+) 10514 | 0.008099 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | (-) 10514 | -0.009189 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | -0.007605 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.025615 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | -0.008151 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.022678 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.020734 |
| 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | -0.007718 |
| 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | 0.007210 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | -0.014018 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | 0.014706 |
| 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | 0.012888 |
| 2 2 2 2 | 9 3 1 1 | 121 115 | (-) 7375 | 0.007388 |
| 3 2 3 2 | 1 1 1 1 | 144 113 | (+) 10409 | -0.027757 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | -0.024389 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | -0.029888 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | -0.023015 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | -0.011625 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | -0.007234 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | 0.018542 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | 0.019095 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | (+) 11589 | 0.014365 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | 0.016596 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | -0.024389 |
| 3 2 3 2 | 2 2 1 1 | 145 114 | (+) 10554 | -0.020503 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | -0.021115 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | -0.012472 |
| 3 2 3 2 | 4 2 1 1 | 147 114 | (+) 10845 | -0.009672 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | 0.012882 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | 0.012348 |
| 3 2 3 2 | 9 2 1 1 | 152 114 | (+) 11590 | 0.008619 |
| 3 2 3 2 | 9 2 1 1 | 152 114 | (-) 11590 | 0.010068 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | -0.029888 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | 0.023015 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | -0.021115 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | 0.012472 |
| 3 2 3 2 | 3 3 1 1 | 146 115 | (+) 10700 | -0.016204 |
| 3 2 3 2 | 4 3 1 1 | 147 115 | (+) 10846 | -0.007264 |
| 3 2 3 2 | 7 3 1 1 | 150 115 | (+) 11290 | 0.007407 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | -0.011625 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | 0.007234 |
| 3 2 3 2 | 2 4 1 1 | 145 116 | (+) 10556 | -0.009672 |
| 3 2 3 2 | 3 4 1 1 | 146 116 | (+) 10701 | -0.007264 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | 0.018542 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | -0.019095 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | 0.012882 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | -0.012348 |
| 3 2 3 2 | 3 7 1 1 | 146 119 | (+) 10704 | 0.007407 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | (+) 10417 | 0.014365 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | -0.016596 |
| 3 2 3 2 | 2 9 1 1 | 145 121 | (+) 10561 | 0.008619 |
| 3 2 3 2 | 2 9 1 1 | 145 121 | (-) 10561 | -0.010068 |
| 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | -0.007605 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | -0.025615 |
| 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | -0.008151 |
| 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | 0.022678 |
| 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | 0.020734 |
| 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | -0.007718 |
| 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | 0.007210 |
| 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | -0.014018 |
| 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | 0.014706 |
| 3 3 3 3 | 9 2 1 1 | 152 145 | (-) 11621 | 0.012888 |
| 3 3 3 3 | 9 3 1 1 | 152 146 | (-) 11622 | 0.007388 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.196794
Printed all double excitations greater than 0.007134
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.4281 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6735 %
Double Excitation Contribution (+/-): 0.8843 % / 2.4423 %
||T1||/||T2|| : 5.3909
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 113 | | 0.547151 |
| 2 2 | 2 1 | 114 | | 0.358044 |
| 2 2 | 3 1 | 115 | | 0.197298 |
| 3 3 | 1 1 | 144 | | -0.547151 |
| 3 3 | 2 1 | 145 | | -0.358044 |
| 3 3 | 3 1 | 146 | | -0.197298 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 13 1 1 | 113 13 | (-) 6341 | 0.008937 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (+) 6385 | -0.009516 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | 0.010025 |
| 2 1 2 1 | 1 2 1 2 | 113 58 | (-) 6386 | -0.007519 |
| 2 1 2 1 | 1 4 1 2 | 113 60 | (+) 6388 | -0.012995 |
| 2 1 2 1 | 1 4 1 2 | 113 60 | (-) 6388 | 0.013939 |
| 2 1 2 1 | 2 4 1 2 | 114 60 | (+) 6501 | -0.008119 |
| 2 1 2 1 | 2 4 1 2 | 114 60 | (-) 6501 | 0.009235 |
| 2 1 2 1 | 1 6 1 2 | 113 62 | (+) 6390 | 0.010185 |
| 2 1 2 1 | 1 6 1 2 | 113 62 | (-) 6390 | -0.010937 |
| 2 1 2 1 | 1 8 1 2 | 113 64 | (+) 6392 | 0.015690 |
| 2 1 2 1 | 1 8 1 2 | 113 64 | (-) 6392 | -0.017145 |
| 2 1 2 1 | 2 8 1 2 | 114 64 | (+) 6505 | 0.010466 |
| 2 1 2 1 | 2 8 1 2 | 114 64 | (-) 6505 | -0.011712 |
| 2 1 2 1 | 1 9 1 2 | 113 65 | (-) 6393 | -0.007339 |
| 2 1 2 1 | 1 11 1 2 | 113 67 | (+) 6395 | 0.017185 |
| 2 1 2 1 | 1 11 1 2 | 113 67 | (-) 6395 | -0.019297 |
| 2 1 2 1 | 2 11 1 2 | 114 67 | (+) 6508 | 0.010630 |
| 2 1 2 1 | 2 11 1 2 | 114 67 | (-) 6508 | -0.012188 |
| 2 1 2 1 | 1 14 1 2 | 113 70 | (+) 6398 | 0.010455 |
| 2 1 2 1 | 1 14 1 2 | 113 70 | (-) 6398 | -0.011880 |
| 2 1 2 1 | 2 14 1 2 | 114 70 | (+) 6511 | 0.007938 |
| 2 1 2 1 | 2 14 1 2 | 114 70 | (-) 6511 | -0.008899 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | -0.011454 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | 0.013543 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | 0.008688 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | 0.011513 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | -0.013633 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | (+) 6515 | 0.007891 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | (-) 6515 | -0.009292 |
| 3 1 3 1 | 1 13 1 1 | 144 13 | (-) 10309 | -0.008937 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (+) 10353 | 0.009516 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | -0.010025 |
| 3 1 3 1 | 1 2 1 2 | 144 58 | (-) 10354 | 0.007519 |
| 3 1 3 1 | 1 4 1 2 | 144 60 | (+) 10356 | 0.012995 |
| 3 1 3 1 | 1 4 1 2 | 144 60 | (-) 10356 | -0.013939 |
| 3 1 3 1 | 2 4 1 2 | 145 60 | (+) 10500 | 0.008119 |
| 3 1 3 1 | 2 4 1 2 | 145 60 | (-) 10500 | -0.009235 |
| 3 1 3 1 | 1 6 1 2 | 144 62 | (+) 10358 | -0.010185 |
| 3 1 3 1 | 1 6 1 2 | 144 62 | (-) 10358 | 0.010937 |
| 3 1 3 1 | 1 8 1 2 | 144 64 | (+) 10360 | -0.015690 |
| 3 1 3 1 | 1 8 1 2 | 144 64 | (-) 10360 | 0.017145 |
| 3 1 3 1 | 2 8 1 2 | 145 64 | (+) 10504 | -0.010466 |
| 3 1 3 1 | 2 8 1 2 | 145 64 | (-) 10504 | 0.011712 |
| 3 1 3 1 | 1 9 1 2 | 144 65 | (-) 10361 | 0.007339 |
| 3 1 3 1 | 1 11 1 2 | 144 67 | (+) 10363 | -0.017185 |
| 3 1 3 1 | 1 11 1 2 | 144 67 | (-) 10363 | 0.019297 |
| 3 1 3 1 | 2 11 1 2 | 145 67 | (+) 10507 | -0.010630 |
| 3 1 3 1 | 2 11 1 2 | 145 67 | (-) 10507 | 0.012188 |
| 3 1 3 1 | 1 14 1 2 | 144 70 | (+) 10366 | -0.010455 |
| 3 1 3 1 | 1 14 1 2 | 144 70 | (-) 10366 | 0.011880 |
| 3 1 3 1 | 2 14 1 2 | 145 70 | (+) 10510 | -0.007938 |
| 3 1 3 1 | 2 14 1 2 | 145 70 | (-) 10510 | 0.008899 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | 0.011454 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | -0.013543 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | -0.008688 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | -0.011513 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | 0.013633 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | (+) 10514 | -0.007891 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | (-) 10514 | 0.009292 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | -0.008104 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.026914 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | -0.008537 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.023557 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.021429 |
| 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | -0.007980 |
| 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | 0.007442 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | -0.014501 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | 0.014953 |
| 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | 0.012987 |
| 3 2 3 2 | 1 1 1 1 | 144 113 | (-) 10409 | -0.029813 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | (-) 10553 | -0.026157 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | -0.022573 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | -0.032680 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | -0.012726 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | 0.017776 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | 0.021368 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | (+) 11589 | 0.014700 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | 0.017279 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | (-) 10410 | -0.026157 |
| 3 2 3 2 | 2 2 1 1 | 145 114 | (-) 10554 | -0.021693 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | -0.011978 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | -0.022559 |
| 3 2 3 2 | 4 2 1 1 | 147 114 | (-) 10845 | -0.010267 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | 0.011347 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | 0.014394 |
| 3 2 3 2 | 9 2 1 1 | 152 114 | (+) 11590 | 0.008511 |
| 3 2 3 2 | 9 2 1 1 | 152 114 | (-) 11590 | 0.010220 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | 0.022573 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | -0.032680 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | 0.011978 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | -0.022559 |
| 3 2 3 2 | 3 3 1 1 | 146 115 | (-) 10700 | -0.016626 |
| 3 2 3 2 | 4 3 1 1 | 147 115 | (-) 10846 | -0.007672 |
| 3 2 3 2 | 7 3 1 1 | 150 115 | (-) 11290 | 0.007785 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | -0.012726 |
| 3 2 3 2 | 2 4 1 1 | 145 116 | (-) 10556 | -0.010267 |
| 3 2 3 2 | 3 4 1 1 | 146 116 | (-) 10701 | -0.007672 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | -0.017776 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | 0.021368 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | -0.011347 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | 0.014394 |
| 3 2 3 2 | 3 7 1 1 | 146 119 | (-) 10704 | 0.007785 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | (+) 10417 | -0.014700 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | 0.017279 |
| 3 2 3 2 | 2 9 1 1 | 145 121 | (+) 10561 | -0.008511 |
| 3 2 3 2 | 2 9 1 1 | 145 121 | (-) 10561 | 0.010220 |
| 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | 0.008104 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | 0.026914 |
| 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | 0.008537 |
| 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | -0.023557 |
| 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | -0.021429 |
| 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | 0.007980 |
| 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | -0.007442 |
| 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | 0.014501 |
| 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | -0.014953 |
| 3 3 3 3 | 9 2 1 1 | 152 145 | (-) 11621 | -0.012987 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.196645
Printed all double excitations greater than 0.007296
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= 0.269345
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.229001 6.231434
2 0.269354 7.329493
Converged root to diff. -0.000009 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -107.024631080253016
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2314 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2158 %
Double Excitation Contribution (+/-): 1.3424 % / 2.4418 %
||T1||/||T2|| : 5.0424
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | 0.832901 |
| 1 1 | 2 2 | 58 | | -0.419032 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | -0.041451 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | -0.044347 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | -0.041451 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | -0.044347 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9363
Printed all single excitations greater than 0.196179
Printed all double excitations greater than 0.038906
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3295 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8253 %
Double Excitation Contribution (+/-): 1.3477 % / 1.8270 %
||T1||/||T2|| : 5.5226
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 113 | | 0.533570 |
| 2 2 | 2 1 | 114 | | 0.359638 |
| 2 2 | 3 1 | 115 | | 0.215585 |
| 3 3 | 1 1 | 144 | | 0.533570 |
| 3 3 | 2 1 | 145 | | 0.359638 |
| 3 3 | 3 1 | 146 | | 0.215585 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 13 1 1 | 113 13 | (-) 6341 | 0.008541 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | 0.011976 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | 0.008989 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | 0.007367 |
| 2 1 2 1 | 1 2 1 2 | 113 58 | (-) 6386 | -0.007979 |
| 2 1 2 1 | 1 4 1 2 | 113 60 | (+) 6388 | -0.012903 |
| 2 1 2 1 | 1 4 1 2 | 113 60 | (-) 6388 | 0.013300 |
| 2 1 2 1 | 2 4 1 2 | 114 60 | (+) 6501 | -0.008434 |
| 2 1 2 1 | 2 4 1 2 | 114 60 | (-) 6501 | 0.008947 |
| 2 1 2 1 | 1 6 1 2 | 113 62 | (+) 6390 | 0.009851 |
| 2 1 2 1 | 1 6 1 2 | 113 62 | (-) 6390 | -0.010680 |
| 2 1 2 1 | 1 8 1 2 | 113 64 | (+) 6392 | 0.015617 |
| 2 1 2 1 | 1 8 1 2 | 113 64 | (-) 6392 | -0.016378 |
| 2 1 2 1 | 2 8 1 2 | 114 64 | (+) 6505 | 0.010881 |
| 2 1 2 1 | 2 8 1 2 | 114 64 | (-) 6505 | -0.011360 |
| 2 1 2 1 | 1 11 1 2 | 113 67 | (+) 6395 | 0.016931 |
| 2 1 2 1 | 1 11 1 2 | 113 67 | (-) 6395 | -0.018571 |
| 2 1 2 1 | 2 11 1 2 | 114 67 | (+) 6508 | 0.010902 |
| 2 1 2 1 | 2 11 1 2 | 114 67 | (-) 6508 | -0.011983 |
| 2 1 2 1 | 1 14 1 2 | 113 70 | (+) 6398 | 0.010383 |
| 2 1 2 1 | 1 14 1 2 | 113 70 | (-) 6398 | -0.011412 |
| 2 1 2 1 | 2 14 1 2 | 114 70 | (+) 6511 | 0.008190 |
| 2 1 2 1 | 2 14 1 2 | 114 70 | (-) 6511 | -0.008706 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | -0.011257 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | 0.013092 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | (+) 6513 | -0.007441 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | 0.008603 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | 0.011366 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | -0.013174 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | (+) 6515 | 0.008096 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | (-) 6515 | -0.009186 |
| 3 1 3 1 | 1 13 1 1 | 144 13 | (-) 10309 | 0.008541 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | 0.011976 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | 0.008989 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | 0.007367 |
| 3 1 3 1 | 1 2 1 2 | 144 58 | (-) 10354 | -0.007979 |
| 3 1 3 1 | 1 4 1 2 | 144 60 | (+) 10356 | -0.012903 |
| 3 1 3 1 | 1 4 1 2 | 144 60 | (-) 10356 | 0.013300 |
| 3 1 3 1 | 2 4 1 2 | 145 60 | (+) 10500 | -0.008434 |
| 3 1 3 1 | 2 4 1 2 | 145 60 | (-) 10500 | 0.008947 |
| 3 1 3 1 | 1 6 1 2 | 144 62 | (+) 10358 | 0.009851 |
| 3 1 3 1 | 1 6 1 2 | 144 62 | (-) 10358 | -0.010680 |
| 3 1 3 1 | 1 8 1 2 | 144 64 | (+) 10360 | 0.015617 |
| 3 1 3 1 | 1 8 1 2 | 144 64 | (-) 10360 | -0.016378 |
| 3 1 3 1 | 2 8 1 2 | 145 64 | (+) 10504 | 0.010881 |
| 3 1 3 1 | 2 8 1 2 | 145 64 | (-) 10504 | -0.011360 |
| 3 1 3 1 | 1 11 1 2 | 144 67 | (+) 10363 | 0.016931 |
| 3 1 3 1 | 1 11 1 2 | 144 67 | (-) 10363 | -0.018571 |
| 3 1 3 1 | 2 11 1 2 | 145 67 | (+) 10507 | 0.010902 |
| 3 1 3 1 | 2 11 1 2 | 145 67 | (-) 10507 | -0.011983 |
| 3 1 3 1 | 1 14 1 2 | 144 70 | (+) 10366 | 0.010383 |
| 3 1 3 1 | 1 14 1 2 | 144 70 | (-) 10366 | -0.011412 |
| 3 1 3 1 | 2 14 1 2 | 145 70 | (+) 10510 | 0.008190 |
| 3 1 3 1 | 2 14 1 2 | 145 70 | (-) 10510 | -0.008706 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | -0.011257 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | 0.013092 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | (+) 10512 | -0.007441 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | 0.008603 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | 0.011366 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | -0.013174 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | (+) 10514 | 0.008096 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | (-) 10514 | -0.009186 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | -0.007595 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.025583 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | -0.008142 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.022665 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.020728 |
| 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | -0.007716 |
| 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | 0.007210 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | -0.014002 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | 0.014697 |
| 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | 0.012884 |
| 2 2 2 2 | 9 3 1 1 | 121 115 | (-) 7375 | 0.007387 |
| 3 2 3 2 | 1 1 1 1 | 144 113 | (+) 10409 | -0.027697 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | -0.024341 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | -0.029842 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | -0.022981 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | -0.011607 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | -0.007224 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | 0.018526 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | 0.019080 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | (+) 11589 | 0.014359 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | 0.016590 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | -0.024341 |
| 3 2 3 2 | 2 2 1 1 | 145 114 | (+) 10554 | -0.020467 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | -0.021085 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | -0.012454 |
| 3 2 3 2 | 4 2 1 1 | 147 114 | (+) 10845 | -0.009659 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | 0.012872 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | 0.012338 |
| 3 2 3 2 | 9 2 1 1 | 152 114 | (+) 11590 | 0.008616 |
| 3 2 3 2 | 9 2 1 1 | 152 114 | (-) 11590 | 0.010064 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | -0.029842 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | 0.022981 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | -0.021085 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | 0.012454 |
| 3 2 3 2 | 3 3 1 1 | 146 115 | (+) 10700 | -0.016189 |
| 3 2 3 2 | 4 3 1 1 | 147 115 | (+) 10846 | -0.007257 |
| 3 2 3 2 | 7 3 1 1 | 150 115 | (+) 11290 | 0.007404 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | -0.011607 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | 0.007224 |
| 3 2 3 2 | 2 4 1 1 | 145 116 | (+) 10556 | -0.009659 |
| 3 2 3 2 | 3 4 1 1 | 146 116 | (+) 10701 | -0.007257 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | 0.018526 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | -0.019080 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | 0.012872 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | -0.012338 |
| 3 2 3 2 | 3 7 1 1 | 146 119 | (+) 10704 | 0.007404 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | (+) 10417 | 0.014359 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | -0.016590 |
| 3 2 3 2 | 2 9 1 1 | 145 121 | (+) 10561 | 0.008616 |
| 3 2 3 2 | 2 9 1 1 | 145 121 | (-) 10561 | -0.010064 |
| 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | -0.007595 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | -0.025583 |
| 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | -0.008142 |
| 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | 0.022665 |
| 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | 0.020728 |
| 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | -0.007716 |
| 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | 0.007210 |
| 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | -0.014002 |
| 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | 0.014697 |
| 3 3 3 3 | 9 2 1 1 | 152 145 | (-) 11621 | 0.012884 |
| 3 3 3 3 | 9 3 1 1 | 152 146 | (-) 11622 | 0.007387 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.196800
Printed all double excitations greater than 0.007127
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.229001
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.229132 6.234997
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.229132
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.229134 6.235040
Converged root to diff. -0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -107.064851484055140
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2350 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3066 %
Double Excitation Contribution (+/-): 1.3010 % / 2.3924 %
||T1||/||T2|| : 5.1064
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | 0.833056 |
| 1 1 | 2 2 | 58 | | -0.419233 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | -0.040635 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | -0.043588 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | -0.040635 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | -0.043588 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9364
Printed all single excitations greater than 0.196272
Printed all double excitations greater than 0.038436
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 36046
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.299045
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2146575608 5.8411293594
2 0.2916202282 7.9353900743
3 0.2960075087 8.0547740483
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.079327435598898
@@ 2 2 -107.002364768110780
@@ 2 3 -106.997977487658829
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8411 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.6431 %
Double Excitation Contribution : 10.3569 %
||T1||/||T2|| : 2.9420
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 63 | | 0.817402 |
| 1 2 | 2 1 | 64 | | -0.397597 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 26 2 2 | 49 82 | 10903 | -0.098812 |
| 2 1 1 1 | 22 26 2 2 | 53 82 | 10907 | 0.075600 |
| 1 1 2 1 | 18 26 1 2 | 80 82 | 10934 | -0.089486 |
| 1 1 2 1 | 22 26 1 2 | 84 82 | 10938 | 0.064596 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9241
Printed all single excitations greater than 0.189360
Printed all double excitations greater than 0.064364
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9354 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4901 %
Double Excitation Contribution : 9.5099 %
||T1||/||T2|| : 3.0847
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.749960 |
| 2 1 | 2 2 | 33 | | 0.499074 |
| 2 1 | 3 2 | 34 | | 0.247627 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 15 42 1 1 | 15 42 | 5509 | -0.079469 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | 5540 | -0.078402 |
| 1 1 2 1 | 39 41 1 1 | 101 41 | 5461 | 0.062761 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9430
Printed all single excitations greater than 0.190253
Printed all double excitations greater than 0.061676
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.0548 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3923 %
Double Excitation Contribution : 9.6077 %
||T1||/||T2|| : 3.0673
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 63 | | -0.237865 |
| 1 2 | 3 1 | 65 | | -0.785910 |
| 1 2 | 4 1 | 66 | | 0.311867 |
| 1 2 | 7 1 | 69 | | 0.296122 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 29 1 2 | 1 85 | 11257 | -0.064805 |
| 2 1 1 1 | 26 29 1 2 | 26 85 | 11282 | 0.082110 |
| 4 1 3 1 | 11 28 1 2 | 129 84 | 11251 | 0.092682 |
| 4 1 3 1 | 15 28 1 2 | 133 84 | 11255 | -0.069393 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9400
Printed all single excitations greater than 0.190150
Printed all double excitations greater than 0.061993
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= 0.296008
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.214671 5.841492
2 0.291634 7.935752
3 0.296019 8.055085
Converged root to diff. -0.000011 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -106.997966062485773
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8415 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.6594 %
Double Excitation Contribution : 10.3406 %
||T1||/||T2|| : 2.9446
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 63 | | 0.817474 |
| 1 2 | 2 1 | 64 | | -0.397636 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 26 2 2 | 49 82 | 10903 | -0.098708 |
| 2 1 1 1 | 22 26 2 2 | 53 82 | 10907 | 0.075558 |
| 1 1 2 1 | 18 26 1 2 | 80 82 | 10934 | -0.089368 |
| 1 1 2 1 | 22 26 1 2 | 84 82 | 10938 | 0.064553 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9241
Printed all single excitations greater than 0.189377
Printed all double excitations greater than 0.064314
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9358 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5032 %
Double Excitation Contribution : 9.4968 %
||T1||/||T2|| : 3.0871
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.750036 |
| 2 1 | 2 2 | 33 | | 0.499084 |
| 2 1 | 3 2 | 34 | | 0.247623 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 15 42 1 1 | 15 42 | 5509 | -0.079385 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | 5540 | -0.078320 |
| 1 1 2 1 | 39 41 1 1 | 101 41 | 5461 | 0.062725 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9430
Printed all single excitations greater than 0.190266
Printed all double excitations greater than 0.061634
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.0551 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4055 %
Double Excitation Contribution : 9.5945 %
||T1||/||T2|| : 3.0696
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 63 | | -0.237931 |
| 1 2 | 3 1 | 65 | | -0.785962 |
| 1 2 | 4 1 | 66 | | 0.311873 |
| 1 2 | 7 1 | 69 | | 0.296133 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 29 1 2 | 1 85 | 11257 | -0.064783 |
| 2 1 1 1 | 26 29 1 2 | 26 85 | 11282 | 0.082022 |
| 4 1 3 1 | 11 28 1 2 | 129 84 | 11251 | 0.092592 |
| 4 1 3 1 | 15 28 1 2 | 133 84 | 11255 | -0.069357 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9400
Printed all single excitations greater than 0.190164
Printed all double excitations greater than 0.061950
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= 0.291634
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.214690 5.842011
2 0.291642 7.935973
Converged root to diff. -0.000008 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -107.002343353531899
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8420 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.6824 %
Double Excitation Contribution : 10.3176 %
||T1||/||T2|| : 2.9483
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 63 | | 0.817588 |
| 1 2 | 2 1 | 64 | | -0.397679 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 26 2 2 | 49 82 | 10903 | -0.098561 |
| 2 1 1 1 | 22 26 2 2 | 53 82 | 10907 | 0.075501 |
| 1 1 2 1 | 18 26 1 2 | 80 82 | 10934 | -0.089200 |
| 1 1 2 1 | 22 26 1 2 | 84 82 | 10938 | 0.064490 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9242
Printed all single excitations greater than 0.189402
Printed all double excitations greater than 0.064242
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9360 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5219 %
Double Excitation Contribution : 9.4781 %
||T1||/||T2|| : 3.0904
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.750131 |
| 2 1 | 2 2 | 33 | | 0.499103 |
| 2 1 | 3 2 | 34 | | 0.247656 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 15 42 1 1 | 15 42 | 5509 | -0.079246 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | 5540 | -0.078176 |
| 1 1 2 1 | 39 41 1 1 | 101 41 | 5461 | 0.062681 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9431
Printed all single excitations greater than 0.190286
Printed all double excitations greater than 0.061573
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.214690
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.215005 5.850575
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.215005
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.215004 5.850565
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -107.078980666466364
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8506 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0563 %
Double Excitation Contribution : 9.9437 %
||T1||/||T2|| : 3.0094
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 63 | | 0.819181 |
| 1 2 | 2 1 | 64 | | -0.398453 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 26 2 2 | 49 82 | 10903 | -0.096136 |
| 2 1 1 1 | 22 26 2 2 | 53 82 | 10907 | 0.074540 |
| 2 1 1 1 | 24 26 2 2 | 55 82 | 10909 | 0.063137 |
| 1 1 2 1 | 18 26 1 2 | 80 82 | 10934 | -0.086401 |
| 1 1 2 1 | 22 26 1 2 | 84 82 | 10938 | 0.063404 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9274
Printed all single excitations greater than 0.189796
Printed all double excitations greater than 0.063067
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 71958
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.295201
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2133167306 5.8046435140
2 0.2901094150 7.8942787550
3 0.2928898189 7.9699373934
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.080668265786670
@@ 2 2 -107.003875581340736
@@ 2 3 -107.001095177456179
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8046 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1792 %
Double Excitation Contribution (+/-): 1.1448 % / 2.6760 %
||T1||/||T2|| : 5.0172
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 63 | | 0.836291 |
| 1 2 | 2 1 | 64 | | -0.414547 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | 0.049740 |
| 1 1 2 1 | 18 26 1 2 | 80 82 | (+) 10934 | -0.042210 |
| 1 1 2 1 | 18 26 1 2 | 80 82 | (-) 10934 | 0.045676 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9368
Printed all single excitations greater than 0.196142
Printed all double excitations greater than 0.039094
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8943 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5475 %
Double Excitation Contribution (+/-): 1.0414 % / 2.4110 %
||T1||/||T2|| : 5.2882
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.745508 |
| 2 1 | 2 2 | 33 | | 0.508168 |
| 2 1 | 3 2 | 34 | | 0.259962 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.038569 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.038831 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9405
Printed all single excitations greater than 0.196517
Printed all double excitations greater than 0.037162
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.9699 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4872 %
Double Excitation Contribution (+/-): 1.0612 % / 2.4516 %
||T1||/||T2|| : 5.2409
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 63 | | -0.263189 |
| 1 2 | 3 1 | 65 | | -0.766765 |
| 1 2 | 4 1 | 66 | | 0.324507 |
| 1 2 | 7 1 | 69 | | 0.324071 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 26 29 1 2 | 26 85 | (-) 11282 | -0.040091 |
| 4 1 3 1 | 11 28 1 2 | 129 84 | (-) 11251 | -0.043543 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9333
Printed all single excitations greater than 0.196456
Printed all double excitations greater than 0.037485
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= 0.292890
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.213332 5.805070
2 0.290120 7.894573
3 0.292900 7.970220
Converged root to diff. -0.000010 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -107.001084805642535
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8051 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1844 %
Double Excitation Contribution (+/-): 1.1430 % / 2.6725 %
||T1||/||T2|| : 5.0208
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 63 | | 0.836306 |
| 1 2 | 2 1 | 64 | | -0.414568 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | 0.049697 |
| 1 1 2 1 | 18 26 1 2 | 80 82 | (+) 10934 | -0.042166 |
| 1 1 2 1 | 18 26 1 2 | 80 82 | (-) 10934 | 0.045631 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9368
Printed all single excitations greater than 0.196147
Printed all double excitations greater than 0.039067
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8946 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5516 %
Double Excitation Contribution (+/-): 1.0400 % / 2.4084 %
||T1||/||T2|| : 5.2914
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.745543 |
| 2 1 | 2 2 | 33 | | 0.508180 |
| 2 1 | 3 2 | 34 | | 0.259955 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.038534 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.038796 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9406
Printed all single excitations greater than 0.196521
Printed all double excitations greater than 0.037140
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.9702 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4915 %
Double Excitation Contribution (+/-): 1.0597 % / 2.4488 %
||T1||/||T2|| : 5.2442
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 63 | | -0.263241 |
| 1 2 | 3 1 | 65 | | -0.766800 |
| 1 2 | 4 1 | 66 | | 0.324506 |
| 1 2 | 7 1 | 69 | | 0.324069 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 26 29 1 2 | 26 85 | (-) 11282 | -0.040055 |
| 4 1 3 1 | 11 28 1 2 | 129 84 | (-) 11251 | -0.043507 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9333
Printed all single excitations greater than 0.196460
Printed all double excitations greater than 0.037462
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= 0.290120
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.213344 5.805377
2 0.290128 7.894781
Converged root to diff. -0.000008 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -107.003857139896709
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8054 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1909 %
Double Excitation Contribution (+/-): 1.1408 % / 2.6683 %
||T1||/||T2|| : 5.0252
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 63 | | 0.836344 |
| 1 2 | 2 1 | 64 | | -0.414577 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | 0.049644 |
| 1 1 2 1 | 18 26 1 2 | 80 82 | (+) 10934 | -0.042105 |
| 1 1 2 1 | 18 26 1 2 | 80 82 | (-) 10934 | 0.045573 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9368
Printed all single excitations greater than 0.196154
Printed all double excitations greater than 0.039034
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8948 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5568 %
Double Excitation Contribution (+/-): 1.0381 % / 2.4050 %
||T1||/||T2|| : 5.2956
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.745569 |
| 2 1 | 2 2 | 33 | | 0.508193 |
| 2 1 | 3 2 | 34 | | 0.259956 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.038489 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.038751 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9406
Printed all single excitations greater than 0.196527
Printed all double excitations greater than 0.037111
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.213344
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.213604 5.812452
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.213604
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.213607 5.812537
Converged root to diff. -0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -107.080378198895389
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8125 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3541 %
Double Excitation Contribution (+/-): 1.0831 % / 2.5629 %
||T1||/||T2|| : 5.1408
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 63 | | 0.836767 |
| 1 2 | 2 1 | 64 | | -0.414908 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | 0.048336 |
| 1 1 2 1 | 18 26 1 2 | 80 82 | (+) 10934 | -0.040532 |
| 1 1 2 1 | 18 26 1 2 | 80 82 | (-) 10934 | 0.044109 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9372
Printed all single excitations greater than 0.196320
Printed all double excitations greater than 0.038189
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 36046
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.299045
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2146575608 5.8411293594
2 0.2916202282 7.9353900743
3 0.2960075087 8.0547740483
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.079327435598884
@@ 3 2 -107.002364768110780
@@ 3 3 -106.997977487658815
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8411 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.6431 %
Double Excitation Contribution : 10.3569 %
||T1||/||T2|| : 2.9420
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 79 | | 0.817402 |
| 1 3 | 2 1 | 80 | | -0.397597 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 47 1 2 | 19 103 | 13687 | -0.089486 |
| 3 1 1 1 | 23 47 1 2 | 23 103 | 13691 | 0.064596 |
| 3 1 1 1 | 19 47 2 2 | 50 103 | 13718 | -0.098812 |
| 3 1 1 1 | 23 47 2 2 | 54 103 | 13722 | 0.075600 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9241
Printed all single excitations greater than 0.189360
Printed all double excitations greater than 0.064364
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9354 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4901 %
Double Excitation Contribution : 9.5099 %
||T1||/||T2|| : 3.0847
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.749960 |
| 3 1 | 2 2 | 33 | | 0.499074 |
| 3 1 | 3 2 | 34 | | 0.247627 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 15 42 1 1 | 15 42 | 5509 | -0.078402 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | 5540 | -0.079469 |
| 1 1 3 1 | 23 41 1 1 | 101 41 | 5461 | 0.062761 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9430
Printed all single excitations greater than 0.190253
Printed all double excitations greater than 0.061676
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.0548 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3923 %
Double Excitation Contribution : 9.6077 %
||T1||/||T2|| : 3.0673
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 79 | | -0.237865 |
| 1 3 | 3 1 | 81 | | -0.785910 |
| 1 3 | 4 1 | 82 | | 0.311867 |
| 1 3 | 7 1 | 85 | | 0.296122 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 50 1 2 | 2 106 | 14072 | -0.064805 |
| 1 1 3 1 | 21 49 1 2 | 99 105 | 14035 | 0.082110 |
| 1 1 3 1 | 52 49 1 2 | 130 105 | 14066 | 0.092682 |
| 1 1 3 1 | 56 49 1 2 | 134 105 | 14070 | -0.069393 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9400
Printed all single excitations greater than 0.190150
Printed all double excitations greater than 0.061993
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= 0.296008
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.214671 5.841492
2 0.291634 7.935752
3 0.296019 8.055085
Converged root to diff. -0.000011 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -106.997966062485744
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8415 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.6594 %
Double Excitation Contribution : 10.3406 %
||T1||/||T2|| : 2.9446
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 79 | | 0.817474 |
| 1 3 | 2 1 | 80 | | -0.397636 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 47 1 2 | 19 103 | 13687 | -0.089368 |
| 3 1 1 1 | 23 47 1 2 | 23 103 | 13691 | 0.064553 |
| 3 1 1 1 | 19 47 2 2 | 50 103 | 13718 | -0.098708 |
| 3 1 1 1 | 23 47 2 2 | 54 103 | 13722 | 0.075558 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9241
Printed all single excitations greater than 0.189377
Printed all double excitations greater than 0.064314
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9358 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5032 %
Double Excitation Contribution : 9.4968 %
||T1||/||T2|| : 3.0871
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.750036 |
| 3 1 | 2 2 | 33 | | 0.499084 |
| 3 1 | 3 2 | 34 | | 0.247623 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 15 42 1 1 | 15 42 | 5509 | -0.078320 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | 5540 | -0.079385 |
| 1 1 3 1 | 23 41 1 1 | 101 41 | 5461 | 0.062725 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9430
Printed all single excitations greater than 0.190266
Printed all double excitations greater than 0.061634
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.0551 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4055 %
Double Excitation Contribution : 9.5945 %
||T1||/||T2|| : 3.0696
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 79 | | -0.237931 |
| 1 3 | 3 1 | 81 | | -0.785962 |
| 1 3 | 4 1 | 82 | | 0.311873 |
| 1 3 | 7 1 | 85 | | 0.296133 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 50 1 2 | 2 106 | 14072 | -0.064783 |
| 1 1 3 1 | 21 49 1 2 | 99 105 | 14035 | 0.082022 |
| 1 1 3 1 | 52 49 1 2 | 130 105 | 14066 | 0.092592 |
| 1 1 3 1 | 56 49 1 2 | 134 105 | 14070 | -0.069357 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9400
Printed all single excitations greater than 0.190164
Printed all double excitations greater than 0.061950
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= 0.291634
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.214690 5.842011
2 0.291642 7.935973
Converged root to diff. -0.000008 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -107.002343353531899
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8420 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.6824 %
Double Excitation Contribution : 10.3176 %
||T1||/||T2|| : 2.9483
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 79 | | 0.817588 |
| 1 3 | 2 1 | 80 | | -0.397679 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 47 1 2 | 19 103 | 13687 | -0.089200 |
| 3 1 1 1 | 23 47 1 2 | 23 103 | 13691 | 0.064490 |
| 3 1 1 1 | 19 47 2 2 | 50 103 | 13718 | -0.098561 |
| 3 1 1 1 | 23 47 2 2 | 54 103 | 13722 | 0.075501 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9242
Printed all single excitations greater than 0.189402
Printed all double excitations greater than 0.064242
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9360 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5219 %
Double Excitation Contribution : 9.4781 %
||T1||/||T2|| : 3.0904
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.750131 |
| 3 1 | 2 2 | 33 | | 0.499103 |
| 3 1 | 3 2 | 34 | | 0.247656 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 15 42 1 1 | 15 42 | 5509 | -0.078176 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | 5540 | -0.079246 |
| 1 1 3 1 | 23 41 1 1 | 101 41 | 5461 | 0.062681 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9431
Printed all single excitations greater than 0.190286
Printed all double excitations greater than 0.061573
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.214690
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.215005 5.850575
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.215005
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.215004 5.850565
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -107.078980666466350
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8506 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0563 %
Double Excitation Contribution : 9.9437 %
||T1||/||T2|| : 3.0094
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 79 | | 0.819181 |
| 1 3 | 2 1 | 80 | | -0.398453 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 47 1 2 | 19 103 | 13687 | -0.086401 |
| 3 1 1 1 | 23 47 1 2 | 23 103 | 13691 | 0.063404 |
| 3 1 1 1 | 19 47 2 2 | 50 103 | 13718 | -0.096136 |
| 3 1 1 1 | 23 47 2 2 | 54 103 | 13722 | 0.074540 |
| 3 1 1 1 | 25 47 2 2 | 56 103 | 13724 | 0.063137 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9274
Printed all single excitations greater than 0.189796
Printed all double excitations greater than 0.063067
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 71958
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.295201
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2133167306 5.8046435140
2 0.2901094150 7.8942787550
3 0.2928898189 7.9699373934
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.080668265786642
@@ 3 2 -107.003875581340736
@@ 3 3 -107.001095177456165
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8046 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1792 %
Double Excitation Contribution (+/-): 1.1448 % / 2.6760 %
||T1||/||T2|| : 5.0172
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 79 | | 0.836291 |
| 1 3 | 2 1 | 80 | | -0.414547 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 47 1 2 | 19 103 | (-) 13687 | 0.045676 |
| 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | 0.049740 |
| 4 1 1 2 | 15 32 2 1 | 31 94 | (+) 32089 | 0.042210 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9368
Printed all single excitations greater than 0.196142
Printed all double excitations greater than 0.039094
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8943 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5475 %
Double Excitation Contribution (+/-): 1.0414 % / 2.4110 %
||T1||/||T2|| : 5.2882
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.745508 |
| 3 1 | 2 2 | 33 | | 0.508168 |
| 3 1 | 3 2 | 34 | | 0.259962 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.038831 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.038569 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9405
Printed all single excitations greater than 0.196517
Printed all double excitations greater than 0.037162
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.9699 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4872 %
Double Excitation Contribution (+/-): 1.0612 % / 2.4516 %
||T1||/||T2|| : 5.2409
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 79 | | -0.263189 |
| 1 3 | 3 1 | 81 | | -0.766765 |
| 1 3 | 4 1 | 82 | | 0.324507 |
| 1 3 | 7 1 | 85 | | 0.324071 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 21 49 1 2 | 99 105 | (-) 14035 | -0.040091 |
| 1 1 3 1 | 52 49 1 2 | 130 105 | (-) 14066 | -0.043543 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9333
Printed all single excitations greater than 0.196456
Printed all double excitations greater than 0.037485
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= 0.292890
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.213332 5.805070
2 0.290120 7.894573
3 0.292900 7.970220
Converged root to diff. -0.000010 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -107.001084805642520
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8051 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1844 %
Double Excitation Contribution (+/-): 1.1430 % / 2.6725 %
||T1||/||T2|| : 5.0208
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 79 | | 0.836306 |
| 1 3 | 2 1 | 80 | | -0.414568 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 47 1 2 | 19 103 | (-) 13687 | 0.045631 |
| 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | 0.049697 |
| 4 1 1 2 | 15 32 2 1 | 31 94 | (+) 32089 | 0.042166 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9368
Printed all single excitations greater than 0.196147
Printed all double excitations greater than 0.039067
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8946 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5516 %
Double Excitation Contribution (+/-): 1.0400 % / 2.4084 %
||T1||/||T2|| : 5.2914
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.745543 |
| 3 1 | 2 2 | 33 | | 0.508180 |
| 3 1 | 3 2 | 34 | | 0.259955 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.038796 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.038534 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9406
Printed all single excitations greater than 0.196521
Printed all double excitations greater than 0.037140
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.9702 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4915 %
Double Excitation Contribution (+/-): 1.0597 % / 2.4488 %
||T1||/||T2|| : 5.2442
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 79 | | -0.263241 |
| 1 3 | 3 1 | 81 | | -0.766800 |
| 1 3 | 4 1 | 82 | | 0.324506 |
| 1 3 | 7 1 | 85 | | 0.324069 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 21 49 1 2 | 99 105 | (-) 14035 | -0.040055 |
| 1 1 3 1 | 52 49 1 2 | 130 105 | (-) 14066 | -0.043507 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9333
Printed all single excitations greater than 0.196460
Printed all double excitations greater than 0.037462
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= 0.290120
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.213344 5.805377
2 0.290128 7.894781
Converged root to diff. -0.000008 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -107.003857139896709
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8054 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1909 %
Double Excitation Contribution (+/-): 1.1408 % / 2.6683 %
||T1||/||T2|| : 5.0252
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 79 | | 0.836344 |
| 1 3 | 2 1 | 80 | | -0.414577 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 47 1 2 | 19 103 | (-) 13687 | 0.045573 |
| 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | 0.049644 |
| 4 1 1 2 | 15 32 2 1 | 31 94 | (+) 32089 | 0.042105 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9368
Printed all single excitations greater than 0.196154
Printed all double excitations greater than 0.039034
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8948 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5568 %
Double Excitation Contribution (+/-): 1.0381 % / 2.4050 %
||T1||/||T2|| : 5.2956
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.745569 |
| 3 1 | 2 2 | 33 | | 0.508193 |
| 3 1 | 3 2 | 34 | | 0.259956 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.038751 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.038489 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9406
Printed all single excitations greater than 0.196527
Printed all double excitations greater than 0.037111
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.213344
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.213604 5.812452
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.213604
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.213607 5.812537
Converged root to diff. -0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -107.080378198895360
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8125 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3541 %
Double Excitation Contribution (+/-): 1.0831 % / 2.5629 %
||T1||/||T2|| : 5.1408
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 79 | | 0.836767 |
| 1 3 | 2 1 | 80 | | -0.414908 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 47 1 2 | 19 103 | (-) 13687 | 0.044109 |
| 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | 0.048336 |
| 4 1 1 2 | 15 32 2 1 | 31 94 | (+) 32089 | 0.040532 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9372
Printed all single excitations greater than 0.196320
Printed all double excitations greater than 0.038189
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 34406
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.352495
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2743273179 7.4648260464
2 0.2756158255 7.4998881215
3 0.3487884526 9.4910165930
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.019657678471319
@@ 4 2 -107.018369170878984
@@ 4 3 -106.945196543711106
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4648 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0087 %
Double Excitation Contribution : 9.9913 %
||T1||/||T2|| : 3.0015
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 64 | | 0.534672 |
| 2 3 | 2 1 | 65 | | 0.344211 |
| 3 2 | 1 1 | 33 | | 0.534672 |
| 3 2 | 2 1 | 34 | | 0.344211 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.063638 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.063638 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9038
Printed all single excitations greater than 0.189746
Printed all double excitations greater than 0.063218
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4999 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1625 %
Double Excitation Contribution : 9.8375 %
||T1||/||T2|| : 3.0274
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 64 | | 0.537165 |
| 2 3 | 2 1 | 65 | | 0.343072 |
| 3 2 | 1 1 | 33 | | -0.537165 |
| 3 2 | 2 1 | 34 | | -0.343073 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.063430 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.063430 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9058
Printed all single excitations greater than 0.189908
Printed all double excitations greater than 0.062730
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4910 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0005 %
Double Excitation Contribution : 9.9995 %
||T1||/||T2|| : 3.0001
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 64 | | -0.383333 |
| 2 3 | 2 1 | 65 | | 0.517611 |
| 3 2 | 1 1 | 33 | | -0.383283 |
| 3 2 | 2 1 | 34 | | 0.517544 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | -0.018542 |
| 4 1 1 1 | 15 6 1 2 | 15 62 | 23705 | 0.013776 |
| 4 1 1 1 | 5 6 2 2 | 21 62 | 23711 | -0.016980 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | -0.029799 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.035480 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.060342 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.022111 |
| 4 1 1 1 | 1 11 1 2 | 1 67 | 24161 | -0.018766 |
| 4 1 1 1 | 5 11 1 2 | 5 67 | 24165 | 0.015428 |
| 4 1 1 1 | 16 11 2 2 | 32 67 | 24192 | -0.016854 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | 0.012856 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | 0.023918 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.025970 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.046960 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.015318 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.034537 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | -0.032475 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.046430 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | 0.040452 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | -0.015700 |
| 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | 0.014143 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | -0.027754 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.034216 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.054890 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.020497 |
| 3 1 2 1 | 4 11 1 2 | 36 67 | 24196 | 0.013590 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | 23581 | 0.015004 |
| 2 1 3 1 | 19 4 1 2 | 82 60 | 23584 | 0.019967 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | -0.016263 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | -0.023518 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | -0.028660 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | 23594 | -0.014456 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.019714 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | 0.023464 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.023769 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.043133 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.013270 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.029306 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | -0.026939 |
| 2 1 3 1 | 2 6 1 2 | 65 62 | 23755 | -0.019295 |
| 2 1 3 1 | 3 6 1 2 | 66 62 | 23756 | 0.014460 |
| 2 1 3 1 | 5 6 1 2 | 68 62 | 23758 | -0.026846 |
| 2 1 3 1 | 7 6 1 2 | 70 62 | 23760 | 0.020971 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | 23762 | 0.033080 |
| 2 1 3 1 | 10 6 1 2 | 73 62 | 23763 | 0.014302 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | 0.036857 |
| 2 1 3 1 | 15 6 1 2 | 78 62 | 23768 | 0.023240 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.025968 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | 0.026243 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.039947 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | 0.032567 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | 28975 | 0.015006 |
| 4 2 1 2 | 8 6 2 1 | 24 118 | 28978 | 0.019969 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | -0.016266 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | -0.023521 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | -0.028664 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | 0.023921 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.025974 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.046966 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.015320 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.034541 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | -0.032479 |
| 4 2 1 2 | 7 8 1 1 | 7 120 | 29149 | -0.019298 |
| 4 2 1 2 | 8 8 1 1 | 8 120 | 29150 | 0.014462 |
| 4 2 1 2 | 10 8 1 1 | 10 120 | 29152 | -0.026849 |
| 4 2 1 2 | 12 8 1 1 | 12 120 | 29154 | 0.020974 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | 29156 | 0.033085 |
| 4 2 1 2 | 15 8 1 1 | 15 120 | 29157 | 0.014304 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | 0.036862 |
| 4 2 1 2 | 4 8 2 1 | 20 120 | 29162 | 0.023243 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | -0.025972 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | 0.026246 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.035484 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.060350 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.022114 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.046436 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | 0.040458 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.015702 |
| 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | 0.014145 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | 28988 | -0.014458 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | 0.019717 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | -0.018544 |
| 3 2 2 2 | 19 7 1 1 | 51 119 | 29099 | 0.013777 |
| 3 2 2 2 | 25 7 1 1 | 57 119 | 29105 | -0.016982 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.027757 |
| 3 2 2 2 | 5 12 1 1 | 37 124 | 29555 | -0.016856 |
| 3 2 2 2 | 9 12 1 1 | 41 124 | 29559 | 0.013592 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | 0.012857 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | 0.023467 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.023772 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.043139 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.013271 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.029310 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | -0.026942 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.034220 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.054897 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.020499 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.039953 |
| 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | 0.032571 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.029803 |
| 2 2 3 2 | 5 12 1 1 | 68 124 | 29586 | -0.018768 |
| 2 2 3 2 | 9 12 1 1 | 72 124 | 29590 | 0.015430 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9542
Printed all single excitations greater than 0.189737
Printed all double excitations greater than 0.012649
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= 0.348788
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.274340 7.465166
2 0.275627 7.500189
3 0.348800 9.491334
Converged root to diff. -0.000012 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -106.945184888077293
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4652 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0259 %
Double Excitation Contribution : 9.9741 %
||T1||/||T2|| : 3.0043
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 64 | | 0.534726 |
| 2 3 | 2 1 | 65 | | 0.344247 |
| 3 2 | 1 1 | 33 | | 0.534726 |
| 3 2 | 2 1 | 34 | | 0.344247 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.063559 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.063559 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9039
Printed all single excitations greater than 0.189764
Printed all double excitations greater than 0.063163
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5002 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1802 %
Double Excitation Contribution : 9.8198 %
||T1||/||T2|| : 3.0304
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 64 | | 0.537247 |
| 2 3 | 2 1 | 65 | | 0.343069 |
| 3 2 | 1 1 | 33 | | -0.537247 |
| 3 2 | 2 1 | 34 | | -0.343069 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.063354 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.063354 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9059
Printed all single excitations greater than 0.189927
Printed all double excitations greater than 0.062673
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4913 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0195 %
Double Excitation Contribution : 9.9805 %
||T1||/||T2|| : 3.0032
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 64 | | -0.383373 |
| 2 3 | 2 1 | 65 | | 0.517660 |
| 3 2 | 1 1 | 33 | | -0.383324 |
| 3 2 | 2 1 | 34 | | 0.517593 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | -0.018538 |
| 4 1 1 1 | 15 6 1 2 | 15 62 | 23705 | 0.013771 |
| 4 1 1 1 | 5 6 2 2 | 21 62 | 23711 | -0.016979 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | -0.029743 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.035431 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.060269 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.022087 |
| 4 1 1 1 | 1 11 1 2 | 1 67 | 24161 | -0.018746 |
| 4 1 1 1 | 5 11 1 2 | 5 67 | 24165 | 0.015421 |
| 4 1 1 1 | 16 11 2 2 | 32 67 | 24192 | -0.016836 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | 0.012853 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | 0.023875 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.025916 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.046896 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.015293 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.034514 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | -0.032467 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.046401 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | 0.040445 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | -0.015694 |
| 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | 0.014141 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | -0.027692 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.034160 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.054810 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.020468 |
| 3 1 2 1 | 4 11 1 2 | 36 67 | 24196 | 0.013584 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | 23581 | 0.014960 |
| 2 1 3 1 | 19 4 1 2 | 82 60 | 23584 | 0.019928 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | -0.016233 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | -0.023487 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | -0.028633 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | 23594 | -0.014445 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.019705 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | 0.023413 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.023709 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.043061 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.013245 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.029281 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | -0.026929 |
| 2 1 3 1 | 2 6 1 2 | 65 62 | 23755 | -0.019255 |
| 2 1 3 1 | 3 6 1 2 | 66 62 | 23756 | 0.014432 |
| 2 1 3 1 | 5 6 1 2 | 68 62 | 23758 | -0.026804 |
| 2 1 3 1 | 7 6 1 2 | 70 62 | 23760 | 0.020938 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | 23762 | 0.033045 |
| 2 1 3 1 | 10 6 1 2 | 73 62 | 23763 | 0.014287 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | 0.036825 |
| 2 1 3 1 | 15 6 1 2 | 78 62 | 23768 | 0.023227 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.025958 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | 0.026237 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.039917 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | 0.032560 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | -0.012639 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | 28975 | 0.014962 |
| 4 2 1 2 | 8 6 2 1 | 24 118 | 28978 | 0.019930 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | -0.016235 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | -0.023490 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | -0.028637 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | 0.023878 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.025920 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.046902 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.015295 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.034518 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | -0.032471 |
| 4 2 1 2 | 7 8 1 1 | 7 120 | 29149 | -0.019257 |
| 4 2 1 2 | 8 8 1 1 | 8 120 | 29150 | 0.014434 |
| 4 2 1 2 | 10 8 1 1 | 10 120 | 29152 | -0.026808 |
| 4 2 1 2 | 12 8 1 1 | 12 120 | 29154 | 0.020941 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | 29156 | 0.033049 |
| 4 2 1 2 | 15 8 1 1 | 15 120 | 29157 | 0.014288 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | 0.036830 |
| 4 2 1 2 | 4 8 2 1 | 20 120 | 29162 | 0.023230 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | -0.025961 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | 0.026240 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.035435 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.060277 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.022089 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.046407 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | 0.040450 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.015696 |
| 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | 0.014143 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | 28988 | -0.014447 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | 0.019707 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | -0.018541 |
| 3 2 2 2 | 19 7 1 1 | 51 119 | 29099 | 0.013773 |
| 3 2 2 2 | 25 7 1 1 | 57 119 | 29105 | -0.016981 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.027696 |
| 3 2 2 2 | 5 12 1 1 | 37 124 | 29555 | -0.016838 |
| 3 2 2 2 | 9 12 1 1 | 41 124 | 29559 | 0.013585 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | 0.012855 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | 0.023416 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.023712 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.043066 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.013247 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.029285 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | -0.026932 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.034164 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.054817 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.020470 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.039922 |
| 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | 0.032564 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.012640 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.029747 |
| 2 2 3 2 | 5 12 1 1 | 68 124 | 29586 | -0.018748 |
| 2 2 3 2 | 9 12 1 1 | 72 124 | 29590 | 0.015423 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9544
Printed all single excitations greater than 0.189757
Printed all double excitations greater than 0.012637
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= 0.275627
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.274555 7.471014
2 0.275831 7.505735
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= 0.275831
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.274555 7.471008
2 0.275831 7.505731
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -107.018154465795135
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4710 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3423 %
Double Excitation Contribution : 9.6577 %
||T1||/||T2|| : 3.0585
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 64 | | 0.535678 |
| 2 3 | 2 1 | 65 | | 0.344734 |
| 3 2 | 1 1 | 33 | | 0.535678 |
| 3 2 | 2 1 | 34 | | 0.344734 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 13 4 2 2 | 29 60 | 23531 | 0.014215 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.026682 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | -0.020041 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.023022 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.038764 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.014996 |
| 4 1 1 1 | 15 9 1 2 | 15 65 | 23987 | -0.018493 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | 0.014455 |
| 4 1 1 1 | 5 9 2 2 | 21 65 | 23993 | 0.012488 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | -0.017534 |
| 3 1 2 1 | 13 4 1 2 | 45 60 | 23547 | 0.012502 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.031433 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | -0.035767 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.062132 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | -0.022261 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | 0.047730 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.042015 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.015995 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | 0.014463 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.012829 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.030733 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | 0.025116 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | -0.019784 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.022206 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.035277 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.014172 |
| 3 1 2 1 | 14 9 1 2 | 46 65 | 24018 | -0.017032 |
| 3 1 2 1 | 18 9 1 2 | 50 65 | 24022 | 0.012693 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | 23581 | -0.019563 |
| 2 1 3 1 | 17 4 1 2 | 80 60 | 23582 | 0.014674 |
| 2 1 3 1 | 19 4 1 2 | 82 60 | 23584 | -0.027271 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | 0.021440 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | 0.033576 |
| 2 1 3 1 | 24 4 1 2 | 87 60 | 23589 | 0.014363 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | 0.037833 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | 23594 | 0.023247 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | -0.026537 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.030517 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | -0.033970 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.056694 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | -0.020347 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | 0.041033 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.033996 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.012764 |
| 2 1 3 1 | 5 6 1 2 | 68 62 | 23758 | -0.017602 |
| 2 1 3 1 | 7 6 1 2 | 70 62 | 23760 | 0.013441 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | 23762 | 0.022469 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | 0.023456 |
| 2 1 3 1 | 15 6 1 2 | 78 62 | 23768 | 0.017112 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.016725 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | 0.017865 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.026737 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | 0.019745 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | 28975 | -0.019563 |
| 4 2 1 2 | 6 6 2 1 | 22 118 | 28976 | 0.014674 |
| 4 2 1 2 | 8 6 2 1 | 24 118 | 28978 | -0.027271 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | 0.021440 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | 0.033576 |
| 4 2 1 2 | 13 6 2 1 | 29 118 | 28983 | 0.014363 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | 0.037833 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.031433 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | -0.035767 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.062132 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | -0.022261 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | 0.047730 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.042015 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.015995 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.014463 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.012829 |
| 4 2 1 2 | 10 8 1 1 | 10 120 | 29152 | -0.017602 |
| 4 2 1 2 | 12 8 1 1 | 12 120 | 29154 | 0.013441 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | 29156 | 0.022469 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | 0.023456 |
| 4 2 1 2 | 4 8 2 1 | 20 120 | 29162 | 0.017112 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | -0.016725 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | 0.017865 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.023022 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.038764 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.014996 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.030733 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | 0.025116 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | 28988 | 0.023247 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.026537 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.026682 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.019784 |
| 3 2 2 2 | 19 10 1 1 | 51 122 | 29381 | -0.017032 |
| 3 2 2 2 | 23 10 1 1 | 55 122 | 29385 | 0.012693 |
| 2 2 3 2 | 2 5 1 1 | 65 117 | 28925 | 0.014215 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | -0.017534 |
| 2 2 3 2 | 18 5 1 1 | 81 117 | 28941 | 0.012502 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.030517 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | -0.033970 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.056694 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | -0.020347 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | 0.041033 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.033996 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.012764 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.022206 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.035277 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.014172 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.026737 |
| 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | 0.019745 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.020041 |
| 2 2 3 2 | 19 10 1 1 | 82 122 | 29412 | -0.018493 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | 0.014455 |
| 2 2 3 2 | 25 10 1 1 | 88 122 | 29418 | 0.012488 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9426
Printed all single excitations greater than 0.190097
Printed all double excitations greater than 0.012431
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5057 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5050 %
Double Excitation Contribution : 9.4950 %
||T1||/||T2|| : 3.0874
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 64 | | 0.538226 |
| 2 3 | 2 1 | 65 | | 0.343525 |
| 3 2 | 1 1 | 33 | | -0.538226 |
| 3 2 | 2 1 | 34 | | -0.343525 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.061886 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.061886 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9072
Printed all single excitations greater than 0.190268
Printed all double excitations greater than 0.061628
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.274555
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.274557 7.471083
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 -107.019427744783385
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4711 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3464 %
Double Excitation Contribution : 9.6536 %
||T1||/||T2|| : 3.0592
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 64 | | 0.535692 |
| 2 3 | 2 1 | 65 | | 0.344741 |
| 3 2 | 1 1 | 33 | | 0.535692 |
| 3 2 | 2 1 | 34 | | 0.344741 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 13 4 2 2 | 29 60 | 23531 | 0.014214 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.026679 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | -0.020035 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.023018 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.038753 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.014995 |
| 4 1 1 1 | 15 9 1 2 | 15 65 | 23987 | -0.018495 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | 0.014457 |
| 4 1 1 1 | 5 9 2 2 | 21 65 | 23993 | 0.012490 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | -0.017533 |
| 3 1 2 1 | 13 4 1 2 | 45 60 | 23547 | 0.012503 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.031419 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | -0.035752 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.062109 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | -0.022253 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | 0.047717 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.042009 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.015993 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | 0.014462 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.012829 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.030729 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | 0.025115 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | -0.019778 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.022200 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.035267 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.014170 |
| 3 1 2 1 | 14 9 1 2 | 46 65 | 24018 | -0.017033 |
| 3 1 2 1 | 18 9 1 2 | 50 65 | 24022 | 0.012695 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | 23581 | -0.019555 |
| 2 1 3 1 | 17 4 1 2 | 80 60 | 23582 | 0.014668 |
| 2 1 3 1 | 19 4 1 2 | 82 60 | 23584 | -0.027263 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | 0.021432 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | 0.033567 |
| 2 1 3 1 | 24 4 1 2 | 87 60 | 23589 | 0.014359 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | 0.037822 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | 23594 | 0.023244 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | -0.026532 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.030504 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | -0.033954 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.056672 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | -0.020338 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | 0.041023 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.033992 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.012762 |
| 2 1 3 1 | 5 6 1 2 | 68 62 | 23758 | -0.017599 |
| 2 1 3 1 | 7 6 1 2 | 70 62 | 23760 | 0.013438 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | 23762 | 0.022465 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | 0.023452 |
| 2 1 3 1 | 15 6 1 2 | 78 62 | 23768 | 0.017111 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.016724 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | 0.017865 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.026734 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | 0.019744 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | 28975 | -0.019555 |
| 4 2 1 2 | 6 6 2 1 | 22 118 | 28976 | 0.014668 |
| 4 2 1 2 | 8 6 2 1 | 24 118 | 28978 | -0.027263 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | 0.021432 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | 0.033567 |
| 4 2 1 2 | 13 6 2 1 | 29 118 | 28983 | 0.014359 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | 0.037822 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.031419 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | -0.035752 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.062109 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | -0.022253 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | 0.047717 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.042009 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.015993 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.014462 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.012829 |
| 4 2 1 2 | 10 8 1 1 | 10 120 | 29152 | -0.017599 |
| 4 2 1 2 | 12 8 1 1 | 12 120 | 29154 | 0.013438 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | 29156 | 0.022465 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | 0.023452 |
| 4 2 1 2 | 4 8 2 1 | 20 120 | 29162 | 0.017111 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | -0.016724 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | 0.017865 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.023018 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.038753 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.014995 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.030729 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | 0.025115 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | 28988 | 0.023244 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.026532 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.026679 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.019778 |
| 3 2 2 2 | 19 10 1 1 | 51 122 | 29381 | -0.017033 |
| 3 2 2 2 | 23 10 1 1 | 55 122 | 29385 | 0.012695 |
| 2 2 3 2 | 2 5 1 1 | 65 117 | 28925 | 0.014214 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | -0.017533 |
| 2 2 3 2 | 18 5 1 1 | 81 117 | 28941 | 0.012503 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.030504 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | -0.033954 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.056672 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | -0.020338 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | 0.041023 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.033992 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.012762 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.022200 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.035267 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.014170 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.026734 |
| 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | 0.019744 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.020035 |
| 2 2 3 2 | 19 10 1 1 | 82 122 | 29412 | -0.018495 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | 0.014457 |
| 2 2 3 2 | 25 10 1 1 | 88 122 | 29418 | 0.012490 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9426
Printed all single excitations greater than 0.190101
Printed all double excitations greater than 0.012428
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 68718
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.352032
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2727982826 7.4232188800
2 0.2754988581 7.4967052783
3 0.3485150375 9.4835765892
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.021186713747781
@@ 4 2 -107.018486138218080
@@ 4 3 -106.945469958827573
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4232 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5324 %
Double Excitation Contribution (+/-): 0.9262 % / 2.5414 %
||T1||/||T2|| : 5.2762
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 64 | | 0.546998 |
| 2 3 | 2 1 | 65 | | 0.357666 |
| 2 3 | 3 1 | 66 | | 0.196739 |
| 3 2 | 1 1 | 33 | | 0.547007 |
| 3 2 | 2 1 | 34 | | 0.357659 |
| 3 2 | 3 1 | 35 | | 0.196741 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.011589 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.013712 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | 0.009889 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.011672 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.020093 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.007722 |
| 4 1 1 1 | 15 9 1 2 | 15 65 | (-) 23987 | 0.009224 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | -0.007661 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | 0.008978 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.016126 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | 0.018461 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.032198 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | 0.011506 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.024581 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.021560 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.008204 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.015966 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | -0.013086 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | 0.008965 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.010786 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | -0.012401 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.017962 |
| 3 1 2 1 | 14 9 1 2 | 46 65 | (-) 24018 | 0.007670 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | (+) 23581 | -0.010113 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | (-) 23581 | 0.010543 |
| 2 1 3 1 | 17 4 1 2 | 80 60 | (+) 23582 | 0.007549 |
| 2 1 3 1 | 17 4 1 2 | 80 60 | (-) 23582 | -0.007874 |
| 2 1 3 1 | 19 4 1 2 | 82 60 | (+) 23584 | -0.013569 |
| 2 1 3 1 | 19 4 1 2 | 82 60 | (-) 23584 | 0.014453 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | 0.010611 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | -0.011329 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | 0.016171 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | -0.017588 |
| 2 1 3 1 | 24 4 1 2 | 87 60 | (-) 23589 | -0.007531 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | 0.017583 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | -0.019679 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | (+) 23594 | 0.010632 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | (-) 23594 | -0.012051 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | -0.011590 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | 0.013681 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.015093 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | 0.017189 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.023462 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.029218 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | 0.010425 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.018165 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.021086 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.014842 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.017423 |
| 2 1 3 1 | 5 6 1 2 | 68 62 | (+) 23758 | -0.008439 |
| 2 1 3 1 | 5 6 1 2 | 68 62 | (-) 23758 | 0.009519 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | (+) 23762 | 0.010741 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | (-) 23762 | -0.011960 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | 0.010840 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.012388 |
| 2 1 3 1 | 15 6 1 2 | 78 62 | (+) 23768 | 0.008049 |
| 2 1 3 1 | 15 6 1 2 | 78 62 | (-) 23768 | -0.009003 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.008757 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | 0.007935 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | -0.009336 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.011561 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.013791 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | (+) 23850 | 0.008580 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | -0.010247 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | (+) 28975 | -0.010113 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | (-) 28975 | 0.010543 |
| 4 2 1 2 | 6 6 2 1 | 22 118 | (+) 28976 | 0.007549 |
| 4 2 1 2 | 6 6 2 1 | 22 118 | (-) 28976 | -0.007874 |
| 4 2 1 2 | 8 6 2 1 | 24 118 | (+) 28978 | -0.013569 |
| 4 2 1 2 | 8 6 2 1 | 24 118 | (-) 28978 | 0.014453 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | 0.010611 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | -0.011328 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | 0.016171 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | -0.017588 |
| 4 2 1 2 | 13 6 2 1 | 29 118 | (-) 28983 | -0.007530 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | 0.017583 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | -0.019678 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.016126 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | 0.018460 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.032198 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | 0.011506 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.024581 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.021560 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.008204 |
| 4 2 1 2 | 10 8 1 1 | 10 120 | (+) 29152 | -0.008439 |
| 4 2 1 2 | 10 8 1 1 | 10 120 | (-) 29152 | 0.009519 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | (+) 29156 | 0.010741 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | (-) 29156 | -0.011961 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | 0.010841 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | -0.012389 |
| 4 2 1 2 | 4 8 2 1 | 20 120 | (+) 29162 | 0.008049 |
| 4 2 1 2 | 4 8 2 1 | 20 120 | (-) 29162 | -0.009004 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.008757 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | 0.007935 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | -0.009336 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.011672 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.020093 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.007722 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.015966 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | -0.013087 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | (+) 28988 | 0.010632 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | (-) 28988 | -0.012051 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.011590 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.013681 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.011589 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.013712 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | 0.008966 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.023461 |
| 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.012401 |
| 3 2 2 2 | 19 10 1 1 | 51 122 | (-) 29381 | 0.007670 |
| 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | -0.014842 |
| 3 2 2 2 | 28 21 1 1 | 60 133 | (+) 30424 | -0.008581 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | 0.008978 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.015093 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | 0.017189 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.029217 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | 0.010425 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.021086 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.017423 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.010786 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.017962 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.013792 |
| 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | -0.010247 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.009889 |
| 2 2 3 2 | 19 10 1 1 | 82 122 | (-) 29412 | 0.009224 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | -0.007661 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.018165 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.011561 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.196502
Printed all double excitations greater than 0.007449
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4967 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4229 %
Double Excitation Contribution (+/-): 0.9618 % / 2.6153 %
||T1||/||T2|| : 5.1919
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 64 | | 0.555334 |
| 2 3 | 2 1 | 65 | | 0.354398 |
| 3 2 | 1 1 | 33 | | -0.555341 |
| 3 2 | 2 1 | 34 | | -0.354402 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.011757 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.013912 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | -0.010554 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | -0.012092 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.020374 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.007829 |
| 4 1 1 1 | 15 9 1 2 | 15 65 | (-) 23987 | -0.009478 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | -0.009125 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | -0.016846 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.019127 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.033063 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.011837 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.025116 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | 0.021962 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | -0.008366 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.016009 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | 0.013035 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | -0.008976 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | -0.010827 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.012716 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.017939 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | (+) 23581 | 0.010326 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | (-) 23581 | -0.010757 |
| 2 1 3 1 | 17 4 1 2 | 80 60 | (+) 23582 | -0.007706 |
| 2 1 3 1 | 17 4 1 2 | 80 60 | (-) 23582 | 0.008027 |
| 2 1 3 1 | 19 4 1 2 | 82 60 | (+) 23584 | 0.013835 |
| 2 1 3 1 | 19 4 1 2 | 82 60 | (-) 23584 | -0.014721 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | -0.010817 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | 0.011537 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | -0.016461 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | 0.017887 |
| 2 1 3 1 | 24 4 1 2 | 87 60 | (-) 23589 | 0.007652 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.017890 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.020011 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | (+) 23594 | -0.010790 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | (-) 23594 | 0.012230 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.011777 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.013900 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | -0.015407 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.007825 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.017549 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.024369 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.029797 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.007612 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.010633 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.018861 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.021450 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | -0.015300 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | 0.017671 |
| 2 1 3 1 | 5 6 1 2 | 68 62 | (+) 23758 | 0.008427 |
| 2 1 3 1 | 5 6 1 2 | 68 62 | (-) 23758 | -0.009491 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | (+) 23762 | -0.010707 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | (-) 23762 | 0.011899 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | -0.010776 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | 0.012304 |
| 2 1 3 1 | 15 6 1 2 | 78 62 | (+) 23768 | -0.007996 |
| 2 1 3 1 | 15 6 1 2 | 78 62 | (-) 23768 | 0.008938 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | -0.008684 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | -0.007860 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | 0.009245 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.011901 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.013732 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | (+) 23850 | -0.008673 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | 0.010096 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | (+) 28975 | -0.010326 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | (-) 28975 | 0.010756 |
| 4 2 1 2 | 6 6 2 1 | 22 118 | (+) 28976 | 0.007706 |
| 4 2 1 2 | 6 6 2 1 | 22 118 | (-) 28976 | -0.008027 |
| 4 2 1 2 | 8 6 2 1 | 24 118 | (+) 28978 | -0.013835 |
| 4 2 1 2 | 8 6 2 1 | 24 118 | (-) 28978 | 0.014721 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | 0.010816 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | -0.011537 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | 0.016461 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | -0.017887 |
| 4 2 1 2 | 13 6 2 1 | 29 118 | (-) 28983 | -0.007652 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | 0.017889 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | -0.020011 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.016846 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | 0.019127 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.033062 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | 0.011837 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.025115 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.021962 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.008366 |
| 4 2 1 2 | 10 8 1 1 | 10 120 | (+) 29152 | -0.008426 |
| 4 2 1 2 | 10 8 1 1 | 10 120 | (-) 29152 | 0.009491 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | (+) 29156 | 0.010707 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | (-) 29156 | -0.011898 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | 0.010776 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | -0.012303 |
| 4 2 1 2 | 4 8 2 1 | 20 120 | (+) 29162 | 0.007996 |
| 4 2 1 2 | 4 8 2 1 | 20 120 | (-) 29162 | -0.008937 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.008684 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | 0.007859 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | -0.009245 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.012092 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.020373 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.007829 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.016009 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | -0.013035 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | (+) 28988 | 0.010790 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | (-) 28988 | -0.012230 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.011777 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.013900 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.011757 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.013912 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | 0.007825 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | 0.008976 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.024369 |
| 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.012716 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | 0.007612 |
| 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | -0.015300 |
| 3 2 2 2 | 28 21 1 1 | 60 133 | (+) 30424 | -0.008673 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | 0.009125 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.015406 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | 0.017549 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.029797 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | 0.010632 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.021450 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.017671 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.010827 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.017938 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.013731 |
| 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | -0.010096 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.010554 |
| 2 2 3 2 | 19 10 1 1 | 82 122 | (-) 29412 | 0.009478 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.018861 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.011901 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9461
Printed all single excitations greater than 0.196390
Printed all double excitations greater than 0.007565
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4836 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1649 %
Double Excitation Contribution (+/-): 1.1873 % / 2.6478 %
||T1||/||T2|| : 5.0075
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 64 | | -0.402646 |
| 2 3 | 2 1 | 65 | | 0.527193 |
| 3 2 | 1 1 | 33 | | -0.404250 |
| 3 2 | 2 1 | 34 | | 0.529378 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.008210 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.009783 |
| 4 1 1 1 | 5 6 2 2 | 21 62 | (-) 23711 | 0.008678 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | 0.015704 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.017316 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.030698 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.010962 |
| 4 1 1 1 | 1 11 1 2 | 1 67 | (-) 24161 | 0.009540 |
| 4 1 1 1 | 16 11 2 2 | 32 67 | (-) 24192 | 0.008537 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | -0.012385 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.014216 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.024871 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.008333 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.018313 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | 0.017101 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.023604 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | -0.020690 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | 0.007975 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | 0.015281 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.015891 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | -0.024549 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.027829 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.009910 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | (+) 23581 | 0.008005 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | (-) 23581 | -0.007890 |
| 2 1 3 1 | 19 4 1 2 | 82 60 | (+) 23584 | 0.010213 |
| 2 1 3 1 | 19 4 1 2 | 82 60 | (-) 23584 | -0.010527 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | -0.008305 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | 0.008551 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | -0.011609 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | 0.012403 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.013724 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.015107 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.008870 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.010393 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | -0.011715 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.026713 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.013698 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.022578 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.022944 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.011015 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.014413 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.015630 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | -0.012258 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | 0.014185 |
| 2 1 3 1 | 2 6 1 2 | 65 62 | (+) 23755 | -0.009438 |
| 2 1 3 1 | 2 6 1 2 | 65 62 | (-) 23755 | 0.009918 |
| 2 1 3 1 | 5 6 1 2 | 68 62 | (+) 23758 | -0.012788 |
| 2 1 3 1 | 5 6 1 2 | 68 62 | (-) 23758 | 0.013766 |
| 2 1 3 1 | 7 6 1 2 | 70 62 | (+) 23760 | 0.009781 |
| 2 1 3 1 | 7 6 1 2 | 70 62 | (-) 23760 | -0.010789 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | (+) 23762 | 0.015322 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | (-) 23762 | -0.016964 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | 0.016699 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.018860 |
| 2 1 3 1 | 15 6 1 2 | 78 62 | (+) 23768 | 0.010426 |
| 2 1 3 1 | 15 6 1 2 | 78 62 | (-) 23768 | -0.011896 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | -0.011204 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.013284 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | 0.011324 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | -0.013427 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.017240 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.020220 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | (+) 23850 | 0.014167 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | -0.016658 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | (+) 28975 | 0.007974 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | (-) 28975 | -0.007859 |
| 4 2 1 2 | 8 6 2 1 | 24 118 | (+) 28978 | 0.010173 |
| 4 2 1 2 | 8 6 2 1 | 24 118 | (-) 28978 | -0.010485 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | -0.008272 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | 0.008517 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | -0.011563 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | 0.012354 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | -0.013670 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | 0.015047 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | -0.012335 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.014161 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.024773 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.008301 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.018241 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | 0.017033 |
| 4 2 1 2 | 7 8 1 1 | 7 120 | (+) 29149 | -0.009399 |
| 4 2 1 2 | 7 8 1 1 | 7 120 | (-) 29149 | 0.009877 |
| 4 2 1 2 | 10 8 1 1 | 10 120 | (+) 29152 | -0.012735 |
| 4 2 1 2 | 10 8 1 1 | 10 120 | (-) 29152 | 0.013709 |
| 4 2 1 2 | 12 8 1 1 | 12 120 | (+) 29154 | 0.009740 |
| 4 2 1 2 | 12 8 1 1 | 12 120 | (-) 29154 | -0.010744 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | (+) 29156 | 0.015258 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | (-) 29156 | -0.016894 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | 0.016630 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | -0.018781 |
| 4 2 1 2 | 4 8 2 1 | 20 120 | (+) 29162 | 0.010383 |
| 4 2 1 2 | 4 8 2 1 | 20 120 | (-) 29162 | -0.011846 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | -0.011157 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.013230 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | 0.011278 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | -0.013372 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.017242 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.030570 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.010916 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.023506 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | -0.020604 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.007942 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | 0.008835 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | -0.010352 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.008178 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.009744 |
| 3 2 2 2 | 25 7 1 1 | 57 119 | (-) 29105 | 0.008642 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.026604 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | 0.015218 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.022488 |
| 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.024446 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.010971 |
| 3 2 2 2 | 5 12 1 1 | 37 124 | (-) 29555 | 0.008502 |
| 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | 0.012209 |
| 3 2 2 2 | 28 21 1 1 | 60 133 | (+) 30424 | -0.014108 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | -0.011669 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.013644 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.022853 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.015568 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | 0.014128 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.015825 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.027713 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.009868 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.020136 |
| 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | -0.016589 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.015641 |
| 2 2 3 2 | 5 12 1 1 | 68 124 | (-) 29586 | 0.009501 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.014356 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.017168 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9558
Printed all single excitations greater than 0.196127
Printed all double excitations greater than 0.007833
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= 0.348515
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.272815 7.423674
2 0.275518 7.497231
3 0.348537 9.484184
Converged root to diff. -0.000022 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -106.945447624665277
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4237 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5388 %
Double Excitation Contribution (+/-): 0.9243 % / 2.5369 %
||T1||/||T2|| : 5.2813
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 64 | | 0.547006 |
| 2 3 | 2 1 | 65 | | 0.357705 |
| 2 3 | 3 1 | 66 | | 0.196722 |
| 3 2 | 1 1 | 33 | | 0.547017 |
| 3 2 | 2 1 | 34 | | 0.357702 |
| 3 2 | 3 1 | 35 | | 0.196725 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.011584 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.013707 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | 0.009874 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.011656 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.020072 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.007712 |
| 4 1 1 1 | 15 9 1 2 | 15 65 | (-) 23987 | 0.009219 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | -0.007659 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | 0.008976 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.016095 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | 0.018430 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.032159 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | 0.011492 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.024566 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.021552 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.008201 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.015959 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | -0.013083 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | 0.008951 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.010769 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | -0.012384 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.017942 |
| 3 1 2 1 | 14 9 1 2 | 46 65 | (-) 24018 | 0.007665 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | (+) 23581 | -0.010092 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | (-) 23581 | 0.010521 |
| 2 1 3 1 | 17 4 1 2 | 80 60 | (+) 23582 | 0.007535 |
| 2 1 3 1 | 17 4 1 2 | 80 60 | (-) 23582 | -0.007860 |
| 2 1 3 1 | 19 4 1 2 | 82 60 | (+) 23584 | -0.013544 |
| 2 1 3 1 | 19 4 1 2 | 82 60 | (-) 23584 | 0.014430 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | 0.010594 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | -0.011311 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | 0.016149 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | -0.017568 |
| 2 1 3 1 | 24 4 1 2 | 87 60 | (-) 23589 | -0.007522 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | 0.017564 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | -0.019660 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | (+) 23594 | 0.010623 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | (-) 23594 | -0.012043 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | -0.011583 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | 0.013674 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.015062 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | 0.017158 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.023419 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.029176 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | 0.010412 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.018147 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.021071 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.014834 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.017415 |
| 2 1 3 1 | 5 6 1 2 | 68 62 | (+) 23758 | -0.008429 |
| 2 1 3 1 | 5 6 1 2 | 68 62 | (-) 23758 | 0.009507 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | (+) 23762 | 0.010731 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | (-) 23762 | -0.011950 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | 0.010833 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.012380 |
| 2 1 3 1 | 15 6 1 2 | 78 62 | (+) 23768 | 0.008044 |
| 2 1 3 1 | 15 6 1 2 | 78 62 | (-) 23768 | -0.008999 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.008753 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | 0.007933 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | -0.009333 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.011551 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.013783 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | (+) 23850 | 0.008577 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | -0.010243 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | (+) 28975 | -0.010092 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | (-) 28975 | 0.010521 |
| 4 2 1 2 | 6 6 2 1 | 22 118 | (+) 28976 | 0.007535 |
| 4 2 1 2 | 6 6 2 1 | 22 118 | (-) 28976 | -0.007860 |
| 4 2 1 2 | 8 6 2 1 | 24 118 | (+) 28978 | -0.013543 |
| 4 2 1 2 | 8 6 2 1 | 24 118 | (-) 28978 | 0.014429 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | 0.010594 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | -0.011310 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | 0.016148 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | -0.017567 |
| 4 2 1 2 | 13 6 2 1 | 29 118 | (-) 28983 | -0.007522 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | 0.017564 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | -0.019659 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.016095 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | 0.018429 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.032158 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | 0.011492 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.024565 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.021552 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.008201 |
| 4 2 1 2 | 10 8 1 1 | 10 120 | (+) 29152 | -0.008429 |
| 4 2 1 2 | 10 8 1 1 | 10 120 | (-) 29152 | 0.009508 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | (+) 29156 | 0.010731 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | (-) 29156 | -0.011950 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | 0.010833 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | -0.012380 |
| 4 2 1 2 | 4 8 2 1 | 20 120 | (+) 29162 | 0.008044 |
| 4 2 1 2 | 4 8 2 1 | 20 120 | (-) 29162 | -0.008999 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.008753 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | 0.007933 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | -0.009333 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.011657 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.020072 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.007713 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.015959 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | -0.013083 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | (+) 28988 | 0.010622 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | (-) 28988 | -0.012042 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.011583 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.013673 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.011584 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.013707 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | 0.008951 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.023419 |
| 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.012384 |
| 3 2 2 2 | 19 10 1 1 | 51 122 | (-) 29381 | 0.007665 |
| 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | -0.014833 |
| 3 2 2 2 | 28 21 1 1 | 60 133 | (+) 30424 | -0.008577 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | 0.008976 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.015062 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | 0.017158 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.029175 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | 0.010412 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.021070 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.017415 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.010769 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.017942 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.013783 |
| 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | -0.010243 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.009874 |
| 2 2 3 2 | 19 10 1 1 | 82 122 | (-) 29412 | 0.009219 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | -0.007659 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.018147 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.011551 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.196508
Printed all double excitations greater than 0.007442
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4972 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4295 %
Double Excitation Contribution (+/-): 0.9599 % / 2.6107 %
||T1||/||T2|| : 5.1968
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 64 | | 0.555376 |
| 2 3 | 2 1 | 65 | | 0.354400 |
| 3 2 | 1 1 | 33 | | -0.555373 |
| 3 2 | 2 1 | 34 | | -0.354398 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.011752 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.013907 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | -0.010540 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | -0.012077 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.020352 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.007821 |
| 4 1 1 1 | 15 9 1 2 | 15 65 | (-) 23987 | -0.009473 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | -0.009122 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | -0.016818 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.019098 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.033022 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.011823 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.025100 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | 0.021954 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | -0.008362 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.016000 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | 0.013030 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | -0.008960 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | -0.010810 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.012696 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.017917 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | (+) 23581 | 0.010304 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | (-) 23581 | -0.010734 |
| 2 1 3 1 | 17 4 1 2 | 80 60 | (+) 23582 | -0.007691 |
| 2 1 3 1 | 17 4 1 2 | 80 60 | (-) 23582 | 0.008013 |
| 2 1 3 1 | 19 4 1 2 | 82 60 | (+) 23584 | 0.013813 |
| 2 1 3 1 | 19 4 1 2 | 82 60 | (-) 23584 | -0.014699 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | -0.010799 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | 0.011520 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | -0.016442 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | 0.017868 |
| 2 1 3 1 | 24 4 1 2 | 87 60 | (-) 23589 | 0.007644 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.017872 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.019994 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | (+) 23594 | -0.010782 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | (-) 23594 | 0.012222 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.011770 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.013892 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | -0.015375 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.007809 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.017518 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.024330 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.029755 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.007600 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.010619 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.018844 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.021435 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | -0.015292 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | 0.017664 |
| 2 1 3 1 | 5 6 1 2 | 68 62 | (+) 23758 | 0.008415 |
| 2 1 3 1 | 5 6 1 2 | 68 62 | (-) 23758 | -0.009478 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | (+) 23762 | -0.010696 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | (-) 23762 | 0.011887 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | -0.010766 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | 0.012294 |
| 2 1 3 1 | 15 6 1 2 | 78 62 | (+) 23768 | -0.007990 |
| 2 1 3 1 | 15 6 1 2 | 78 62 | (-) 23768 | 0.008932 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | -0.008679 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | -0.007857 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | 0.009242 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.011891 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.013723 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | (+) 23850 | -0.008669 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | 0.010093 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | (+) 28975 | -0.010304 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | (-) 28975 | 0.010734 |
| 4 2 1 2 | 6 6 2 1 | 22 118 | (+) 28976 | 0.007691 |
| 4 2 1 2 | 6 6 2 1 | 22 118 | (-) 28976 | -0.008013 |
| 4 2 1 2 | 8 6 2 1 | 24 118 | (+) 28978 | -0.013813 |
| 4 2 1 2 | 8 6 2 1 | 24 118 | (-) 28978 | 0.014699 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | 0.010799 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | -0.011521 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | 0.016442 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | -0.017868 |
| 4 2 1 2 | 13 6 2 1 | 29 118 | (-) 28983 | -0.007644 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | 0.017873 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | -0.019994 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.016818 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | 0.019098 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.033022 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | 0.011823 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.025100 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.021954 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.008362 |
| 4 2 1 2 | 10 8 1 1 | 10 120 | (+) 29152 | -0.008415 |
| 4 2 1 2 | 10 8 1 1 | 10 120 | (-) 29152 | 0.009478 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | (+) 29156 | 0.010696 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | (-) 29156 | -0.011887 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | 0.010766 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | -0.012294 |
| 4 2 1 2 | 4 8 2 1 | 20 120 | (+) 29162 | 0.007990 |
| 4 2 1 2 | 4 8 2 1 | 20 120 | (-) 29162 | -0.008932 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.008680 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | 0.007857 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | -0.009242 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.012077 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.020352 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.007821 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.016000 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | -0.013030 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | (+) 28988 | 0.010782 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | (-) 28988 | -0.012222 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.011770 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.013892 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.011752 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.013907 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | 0.007809 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | 0.008960 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.024330 |
| 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.012696 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | 0.007600 |
| 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | -0.015292 |
| 3 2 2 2 | 28 21 1 1 | 60 133 | (+) 30424 | -0.008669 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | 0.009122 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.015375 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | 0.017518 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.029756 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | 0.010619 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.021435 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.017665 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.010810 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.017917 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.013723 |
| 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | -0.010093 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.010540 |
| 2 2 3 2 | 19 10 1 1 | 82 122 | (-) 29412 | 0.009473 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.018844 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.011891 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9461
Printed all single excitations greater than 0.196397
Printed all double excitations greater than 0.007558
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4842 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1728 %
Double Excitation Contribution (+/-): 1.1846 % / 2.6425 %
||T1||/||T2|| : 5.0129
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 64 | | -0.402699 |
| 2 3 | 2 1 | 65 | | 0.527198 |
| 3 2 | 1 1 | 33 | | -0.404298 |
| 3 2 | 2 1 | 34 | | 0.529379 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.008207 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.009780 |
| 4 1 1 1 | 5 6 2 2 | 21 62 | (-) 23711 | 0.008674 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | 0.015679 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.017289 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.030659 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.010948 |
| 4 1 1 1 | 1 11 1 2 | 1 67 | (-) 24161 | 0.009532 |
| 4 1 1 1 | 5 11 1 2 | 5 67 | (-) 24165 | -0.007827 |
| 4 1 1 1 | 16 11 2 2 | 32 67 | (-) 24192 | 0.008528 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | -0.012360 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.014192 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.024834 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.008321 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.018302 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | 0.017095 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.023588 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | -0.020681 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | 0.007971 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | 0.015254 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.015863 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | -0.024512 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.027791 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.009897 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | (+) 23581 | 0.007986 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | (-) 23581 | -0.007872 |
| 2 1 3 1 | 19 4 1 2 | 82 60 | (+) 23584 | 0.010195 |
| 2 1 3 1 | 19 4 1 2 | 82 60 | (-) 23584 | -0.010509 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | -0.008290 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | 0.008537 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | -0.011594 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | 0.012388 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.013710 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.015093 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.008864 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.010387 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | -0.011688 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.026660 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.013673 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.022543 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.022908 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.011000 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.014403 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.015616 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | -0.012253 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | 0.014179 |
| 2 1 3 1 | 2 6 1 2 | 65 62 | (+) 23755 | -0.009420 |
| 2 1 3 1 | 2 6 1 2 | 65 62 | (-) 23755 | 0.009899 |
| 2 1 3 1 | 5 6 1 2 | 68 62 | (+) 23758 | -0.012769 |
| 2 1 3 1 | 5 6 1 2 | 68 62 | (-) 23758 | 0.013746 |
| 2 1 3 1 | 7 6 1 2 | 70 62 | (+) 23760 | 0.009766 |
| 2 1 3 1 | 7 6 1 2 | 70 62 | (-) 23760 | -0.010774 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | (+) 23762 | 0.015305 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | (-) 23762 | -0.016946 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | 0.016684 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.018843 |
| 2 1 3 1 | 15 6 1 2 | 78 62 | (+) 23768 | 0.010418 |
| 2 1 3 1 | 15 6 1 2 | 78 62 | (-) 23768 | -0.011887 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | -0.011196 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.013276 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | 0.011319 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | -0.013422 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.017225 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.020205 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | (+) 23850 | 0.014160 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | -0.016650 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | (+) 28975 | 0.007954 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | (-) 28975 | -0.007841 |
| 4 2 1 2 | 8 6 2 1 | 24 118 | (+) 28978 | 0.010155 |
| 4 2 1 2 | 8 6 2 1 | 24 118 | (-) 28978 | -0.010467 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | -0.008257 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | 0.008503 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | -0.011548 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | 0.012339 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | -0.013656 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | 0.015033 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | -0.012310 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.014138 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.024736 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.008289 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.018230 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | 0.017027 |
| 4 2 1 2 | 7 8 1 1 | 7 120 | (+) 29149 | -0.009381 |
| 4 2 1 2 | 7 8 1 1 | 7 120 | (-) 29149 | 0.009858 |
| 4 2 1 2 | 10 8 1 1 | 10 120 | (+) 29152 | -0.012716 |
| 4 2 1 2 | 10 8 1 1 | 10 120 | (-) 29152 | 0.013689 |
| 4 2 1 2 | 12 8 1 1 | 12 120 | (+) 29154 | 0.009726 |
| 4 2 1 2 | 12 8 1 1 | 12 120 | (-) 29154 | -0.010729 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | (+) 29156 | 0.015242 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | (-) 29156 | -0.016875 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | 0.016615 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | -0.018765 |
| 4 2 1 2 | 4 8 2 1 | 20 120 | (+) 29162 | 0.010375 |
| 4 2 1 2 | 4 8 2 1 | 20 120 | (-) 29162 | -0.011838 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | -0.011150 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.013221 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | 0.011273 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | -0.013366 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.017214 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.030532 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.010902 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.023490 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | -0.020596 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.007938 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | 0.008829 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | -0.010346 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.008175 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.009741 |
| 3 2 2 2 | 25 7 1 1 | 57 119 | (-) 29105 | 0.008638 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.026552 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | 0.015191 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.022454 |
| 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.024410 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.010956 |
| 3 2 2 2 | 5 12 1 1 | 37 124 | (-) 29555 | 0.008493 |
| 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | 0.012204 |
| 3 2 2 2 | 28 21 1 1 | 60 133 | (+) 30424 | -0.014101 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | -0.011642 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.013619 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.022817 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.015554 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | 0.014122 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.015797 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.027676 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.009856 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.020122 |
| 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | -0.016582 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.015616 |
| 2 2 3 2 | 5 12 1 1 | 68 124 | (-) 29586 | 0.009493 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.014346 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.017152 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9559
Printed all single excitations greater than 0.196135
Printed all double excitations greater than 0.007825
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= 0.275518
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.272969 7.427863
2 0.275710 7.502462
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= 0.275710
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.272971 7.427922
2 0.275713 7.502521
Converged root to diff. -0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -107.018272425787771
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4279 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6692 %
Double Excitation Contribution (+/-): 0.8855 % / 2.4452 %
||T1||/||T2|| : 5.3873
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 64 | | 0.547273 |
| 2 3 | 2 1 | 65 | | 0.357858 |
| 2 3 | 3 1 | 66 | | 0.197276 |
| 3 2 | 1 1 | 33 | | 0.547274 |
| 3 2 | 2 1 | 34 | | 0.357857 |
| 3 2 | 3 1 | 35 | | 0.197276 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.011518 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.013640 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | 0.009520 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.011315 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.019621 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.007550 |
| 4 1 1 1 | 15 9 1 2 | 15 65 | (-) 23987 | 0.009094 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | -0.007620 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | 0.008940 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.015494 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | 0.017832 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.031368 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | 0.011202 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.024244 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.021434 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.008142 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | -0.007383 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.015769 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | -0.013018 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | 0.008546 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.010388 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | -0.011983 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.017447 |
| 3 1 2 1 | 14 9 1 2 | 46 65 | (-) 24018 | 0.007537 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | (+) 23581 | -0.009534 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | (-) 23581 | 0.010042 |
| 2 1 3 1 | 17 4 1 2 | 80 60 | (-) 23582 | -0.007531 |
| 2 1 3 1 | 19 4 1 2 | 82 60 | (+) 23584 | -0.013012 |
| 2 1 3 1 | 19 4 1 2 | 82 60 | (-) 23584 | 0.013957 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | 0.010200 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | -0.010952 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | 0.015706 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | -0.017162 |
| 2 1 3 1 | 24 4 1 2 | 87 60 | (-) 23589 | -0.007346 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | 0.017202 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | -0.019314 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | (+) 23594 | 0.010462 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | (-) 23594 | -0.011888 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | -0.011462 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | 0.013551 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.014365 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | 0.016477 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.022608 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.028294 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | 0.010087 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.017795 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.020717 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.014710 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.017294 |
| 2 1 3 1 | 5 6 1 2 | 68 62 | (+) 23758 | -0.008122 |
| 2 1 3 1 | 5 6 1 2 | 68 62 | (-) 23758 | 0.009239 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | (+) 23762 | 0.010467 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | (-) 23762 | -0.011714 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | 0.010631 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.012188 |
| 2 1 3 1 | 15 6 1 2 | 78 62 | (+) 23768 | 0.007937 |
| 2 1 3 1 | 15 6 1 2 | 78 62 | (-) 23768 | -0.008898 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.008686 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | 0.007889 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | -0.009289 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.011348 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.013575 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | (+) 23850 | 0.008510 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | -0.010179 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | (+) 28975 | -0.009534 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | (-) 28975 | 0.010042 |
| 4 2 1 2 | 6 6 2 1 | 22 118 | (-) 28976 | -0.007531 |
| 4 2 1 2 | 8 6 2 1 | 24 118 | (+) 28978 | -0.013012 |
| 4 2 1 2 | 8 6 2 1 | 24 118 | (-) 28978 | 0.013957 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | 0.010200 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | -0.010952 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | 0.015706 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | -0.017162 |
| 4 2 1 2 | 13 6 2 1 | 29 118 | (-) 28983 | -0.007346 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | 0.017202 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | -0.019314 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.015494 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | 0.017832 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.031367 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | 0.011202 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.024244 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.021434 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.008142 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | -0.007383 |
| 4 2 1 2 | 10 8 1 1 | 10 120 | (+) 29152 | -0.008122 |
| 4 2 1 2 | 10 8 1 1 | 10 120 | (-) 29152 | 0.009239 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | (+) 29156 | 0.010467 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | (-) 29156 | -0.011714 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | 0.010631 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | -0.012188 |
| 4 2 1 2 | 4 8 2 1 | 20 120 | (+) 29162 | 0.007937 |
| 4 2 1 2 | 4 8 2 1 | 20 120 | (-) 29162 | -0.008898 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.008686 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | 0.007889 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | -0.009289 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.011315 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.019621 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.007550 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.015769 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | -0.013018 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | (+) 28988 | 0.010462 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | (-) 28988 | -0.011888 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.011462 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.013551 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.011518 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.013640 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | 0.008546 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.022608 |
| 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.011983 |
| 3 2 2 2 | 19 10 1 1 | 51 122 | (-) 29381 | 0.007537 |
| 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | -0.014710 |
| 3 2 2 2 | 28 21 1 1 | 60 133 | (+) 30424 | -0.008510 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | 0.008940 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.014365 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | 0.016477 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.028294 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | 0.010087 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.020717 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.017294 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.010388 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.017447 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.013575 |
| 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | -0.010179 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.009520 |
| 2 2 3 2 | 19 10 1 1 | 82 122 | (-) 29412 | 0.009093 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | -0.007620 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.017795 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.011348 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.196641
Printed all double excitations greater than 0.007300
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5025 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5620 %
Double Excitation Contribution (+/-): 0.9193 % / 2.5188 %
||T1||/||T2|| : 5.2997
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 64 | | 0.555723 |
| 2 3 | 2 1 | 65 | | 0.354536 |
| 3 2 | 1 1 | 33 | | -0.555723 |
| 3 2 | 2 1 | 34 | | -0.354536 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.011686 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.013840 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | -0.010265 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | -0.011776 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.019912 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.007666 |
| 4 1 1 1 | 15 9 1 2 | 15 65 | (-) 23987 | -0.009365 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | 0.007422 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | -0.009087 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | -0.016291 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.018536 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.032235 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.011539 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.024776 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | 0.021836 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | -0.008304 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | 0.007515 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.015810 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | 0.012964 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | -0.008563 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | -0.010442 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.012290 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.017429 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | (+) 23581 | 0.009730 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | (-) 23581 | -0.010242 |
| 2 1 3 1 | 17 4 1 2 | 80 60 | (-) 23582 | 0.007675 |
| 2 1 3 1 | 19 4 1 2 | 82 60 | (+) 23584 | 0.013268 |
| 2 1 3 1 | 19 4 1 2 | 82 60 | (-) 23584 | -0.014214 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | -0.010395 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | 0.011153 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | -0.015989 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | 0.017453 |
| 2 1 3 1 | 24 4 1 2 | 87 60 | (-) 23589 | 0.007465 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.017502 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.019642 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | (+) 23594 | -0.010618 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | (-) 23594 | 0.012064 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.011647 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.013769 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | -0.014677 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.007478 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.016834 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.023500 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.028868 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.010289 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.018483 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.021076 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | -0.015166 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | 0.017543 |
| 2 1 3 1 | 5 6 1 2 | 68 62 | (+) 23758 | 0.008103 |
| 2 1 3 1 | 5 6 1 2 | 68 62 | (-) 23758 | -0.009205 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | (+) 23762 | -0.010427 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | (-) 23762 | 0.011646 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | -0.010560 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | 0.012098 |
| 2 1 3 1 | 15 6 1 2 | 78 62 | (+) 23768 | -0.007880 |
| 2 1 3 1 | 15 6 1 2 | 78 62 | (-) 23768 | 0.008829 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | -0.008610 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | -0.007810 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | 0.009196 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.011683 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.013513 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | (+) 23850 | -0.008598 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | 0.010028 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | (+) 28975 | -0.009730 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | (-) 28975 | 0.010242 |
| 4 2 1 2 | 6 6 2 1 | 22 118 | (-) 28976 | -0.007675 |
| 4 2 1 2 | 8 6 2 1 | 24 118 | (+) 28978 | -0.013268 |
| 4 2 1 2 | 8 6 2 1 | 24 118 | (-) 28978 | 0.014214 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | 0.010395 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | -0.011153 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | 0.015989 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | -0.017453 |
| 4 2 1 2 | 13 6 2 1 | 29 118 | (-) 28983 | -0.007465 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | 0.017502 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | -0.019642 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.016291 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | 0.018536 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.032235 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | 0.011539 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.024776 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.021836 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.008304 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | -0.007515 |
| 4 2 1 2 | 10 8 1 1 | 10 120 | (+) 29152 | -0.008103 |
| 4 2 1 2 | 10 8 1 1 | 10 120 | (-) 29152 | 0.009205 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | (+) 29156 | 0.010427 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | (-) 29156 | -0.011646 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | 0.010560 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | -0.012098 |
| 4 2 1 2 | 4 8 2 1 | 20 120 | (+) 29162 | 0.007880 |
| 4 2 1 2 | 4 8 2 1 | 20 120 | (-) 29162 | -0.008829 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.008610 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | 0.007810 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | -0.009196 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.011776 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.019912 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.007666 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.015810 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | -0.012964 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | (+) 28988 | 0.010618 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | (-) 28988 | -0.012064 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.011647 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.013769 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.011686 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.013840 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | 0.007478 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | 0.008563 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.023500 |
| 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.012290 |
| 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | -0.015166 |
| 3 2 2 2 | 28 21 1 1 | 60 133 | (+) 30424 | -0.008598 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | 0.009087 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.014677 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | 0.016834 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.028868 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | 0.010289 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.021076 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.017543 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.010442 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.017429 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.013513 |
| 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | -0.010028 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.010265 |
| 2 2 3 2 | 19 10 1 1 | 82 122 | (-) 29412 | 0.009365 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | -0.007422 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.018483 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.011683 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9460
Printed all single excitations greater than 0.196532
Printed all double excitations greater than 0.007417
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.272971
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.272978 7.428119
Converged root to diff. -0.000007 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -107.021006634798127
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4281 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6732 %
Double Excitation Contribution (+/-): 0.8844 % / 2.4424 %
||T1||/||T2|| : 5.3906
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 64 | | 0.547284 |
| 2 3 | 2 1 | 65 | | 0.357875 |
| 2 3 | 3 1 | 66 | | 0.197273 |
| 3 2 | 1 1 | 33 | | 0.547285 |
| 3 2 | 2 1 | 34 | | 0.357874 |
| 3 2 | 3 1 | 35 | | 0.197273 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.011515 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.013637 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | 0.009509 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.011304 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.019606 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.007545 |
| 4 1 1 1 | 15 9 1 2 | 15 65 | (-) 23987 | 0.009089 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | -0.007618 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | 0.008939 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.015477 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | 0.017814 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.031343 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | 0.011192 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.024231 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.021429 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.008139 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | -0.007382 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.015762 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | -0.013016 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | 0.008535 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.010378 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | -0.011970 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.017434 |
| 3 1 2 1 | 14 9 1 2 | 46 65 | (-) 24018 | 0.007535 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | (+) 23581 | -0.009520 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | (-) 23581 | 0.010028 |
| 2 1 3 1 | 17 4 1 2 | 80 60 | (-) 23582 | -0.007522 |
| 2 1 3 1 | 19 4 1 2 | 82 60 | (+) 23584 | -0.012999 |
| 2 1 3 1 | 19 4 1 2 | 82 60 | (-) 23584 | 0.013943 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | 0.010188 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | -0.010941 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | 0.015694 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | -0.017150 |
| 2 1 3 1 | 24 4 1 2 | 87 60 | (-) 23589 | -0.007341 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | 0.017190 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | -0.019303 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | (+) 23594 | 0.010457 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | (-) 23594 | -0.011883 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | -0.011458 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | 0.013547 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.014346 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | 0.016457 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.022582 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.028270 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | 0.010078 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.017782 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.020707 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.014705 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.017290 |
| 2 1 3 1 | 5 6 1 2 | 68 62 | (+) 23758 | -0.008115 |
| 2 1 3 1 | 5 6 1 2 | 68 62 | (-) 23758 | 0.009231 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | (+) 23762 | 0.010461 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | (-) 23762 | -0.011707 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | 0.010625 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.012182 |
| 2 1 3 1 | 15 6 1 2 | 78 62 | (+) 23768 | 0.007934 |
| 2 1 3 1 | 15 6 1 2 | 78 62 | (-) 23768 | -0.008895 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.008683 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | 0.007887 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | -0.009287 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.011341 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.013570 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | (+) 23850 | 0.008506 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | -0.010177 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | (+) 28975 | -0.009520 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | (-) 28975 | 0.010028 |
| 4 2 1 2 | 6 6 2 1 | 22 118 | (-) 28976 | -0.007522 |
| 4 2 1 2 | 8 6 2 1 | 24 118 | (+) 28978 | -0.012999 |
| 4 2 1 2 | 8 6 2 1 | 24 118 | (-) 28978 | 0.013943 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | 0.010188 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | -0.010941 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | 0.015694 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | -0.017150 |
| 4 2 1 2 | 13 6 2 1 | 29 118 | (-) 28983 | -0.007341 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | 0.017190 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | -0.019303 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.015477 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | 0.017814 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.031343 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | 0.011192 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.024231 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.021429 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.008139 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | -0.007382 |
| 4 2 1 2 | 10 8 1 1 | 10 120 | (+) 29152 | -0.008115 |
| 4 2 1 2 | 10 8 1 1 | 10 120 | (-) 29152 | 0.009231 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | (+) 29156 | 0.010461 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | (-) 29156 | -0.011707 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | 0.010625 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | -0.012182 |
| 4 2 1 2 | 4 8 2 1 | 20 120 | (+) 29162 | 0.007934 |
| 4 2 1 2 | 4 8 2 1 | 20 120 | (-) 29162 | -0.008895 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.008683 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | 0.007887 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | -0.009287 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.011304 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.019607 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.007545 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.015762 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | -0.013016 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | (+) 28988 | 0.010457 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | (-) 28988 | -0.011883 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.011458 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.013547 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.011515 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.013637 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | 0.008535 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.022582 |
| 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.011970 |
| 3 2 2 2 | 19 10 1 1 | 51 122 | (-) 29381 | 0.007535 |
| 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | -0.014705 |
| 3 2 2 2 | 28 21 1 1 | 60 133 | (+) 30424 | -0.008506 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | 0.008939 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.014346 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | 0.016457 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.028270 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | 0.010078 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.020707 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.017290 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.010378 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.017434 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.013570 |
| 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | -0.010177 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.009509 |
| 2 2 3 2 | 19 10 1 1 | 82 122 | (-) 29412 | 0.009089 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | -0.007618 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.017782 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.011341 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.196645
Printed all double excitations greater than 0.007296
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -106.9782733532
Total MP2 energy: -107.2888669452
Total CC2 energy: -107.2938131100
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1953190 | 5.31490 | 42867.561 | 91.11 |
| ^1A1 | 2 | 0.2400148 | 6.53113 | 52677.150 | 91.31 |
| ^1A1 | 3 | 0.2433093 | 6.62078 | 53400.210 | 90.14 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1940248 | 5.27968 | 42583.515 | 96.61 |
| ^3A1 | 2 | 0.2369091 | 6.44662 | 51995.527 | 96.92 |
| ^3A1 | 3 | 0.2394571 | 6.51596 | 52554.758 | 96.79 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1784990 | 4.85720 | 39176.001 | 90.87 |
| ^1B1 | 2 | 0.2571949 | 6.99863 | 56447.760 | 91.27 |
| ^1B1 | 3 | 0.2595305 | 7.06218 | 56960.356 | 91.24 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1781258 | 4.84705 | 39094.103 | 96.60 |
| ^3B1 | 2 | 0.2564358 | 6.97797 | 56281.154 | 96.73 |
| ^3B1 | 3 | 0.2575535 | 7.00839 | 56526.464 | 96.70 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1784990 | 4.85720 | 39176.001 | 90.87 |
| ^1B2 | 2 | 0.2571949 | 6.99863 | 56447.760 | 91.27 |
| ^1B2 | 3 | 0.2595305 | 7.06218 | 56960.356 | 91.24 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1781258 | 4.84705 | 39094.103 | 96.60 |
| ^3B2 | 2 | 0.2564358 | 6.97797 | 56281.154 | 96.73 |
| ^3B2 | 3 | 0.2575535 | 7.00839 | 56526.464 | 96.70 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2400148 | 6.53114 | 52677.170 | 90.96 |
| ^1A2 | 2 | 0.2412356 | 6.56436 | 52945.098 | 91.22 |
| ^1A2 | 3 | 0.3068424 | 8.34961 | 67344.132 | 90.63 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2394558 | 6.51592 | 52554.471 | 96.79 |
| ^3A2 | 2 | 0.2410593 | 6.55956 | 52906.398 | 96.66 |
| ^3A2 | 3 | 0.3067868 | 8.34809 | 67331.915 | 96.37 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -107.0984941290
2 ^1A1 -107.0537983500
3 ^1A1 -107.0505038506
1 ^3A1 -107.0997883371
2 ^3A1 -107.0569040565
3 ^3A1 -107.0543560120
1 ^1B1 -107.1153141147
2 ^1B1 -107.0366181886
3 ^1B1 -107.0342826294
1 ^3B1 -107.1156872699
2 ^3B1 -107.0373773033
3 ^3B1 -107.0362595853
1 ^1B2 -107.1153141147
2 ^1B2 -107.0366181886
3 ^1B2 -107.0342826294
1 ^3B2 -107.1156872699
2 ^3B2 -107.0373773033
3 ^3B2 -107.0362595853
1 ^1A2 -107.0537982604
2 ^1A2 -107.0525774910
3 ^1A2 -106.9869706650
1 ^3A2 -107.0543573166
2 ^3A2 -107.0527538220
3 ^3A2 -106.9870263298
Total SCF energy: -106.9782733532
Total RSTAR energy: -107.2938131100
Total CCSD energy: -107.2826567885
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2372704 | 6.45646 | 52074.825 | 95.09 |
| ^1A1 | 2 | 0.2775802 | 7.55334 | 60921.802 | 95.02 |
| ^1A1 | 3 | 0.2912000 | 7.92395 | 63911.010 | 94.89 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2329488 | 6.33886 | 51126.349 | 98.35 |
| ^3A1 | 2 | 0.2705886 | 7.36309 | 59387.324 | 98.46 |
| ^3A1 | 3 | 0.2751062 | 7.48602 | 60378.830 | 98.39 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2195598 | 5.97453 | 48187.810 | 94.95 |
| ^1B1 | 2 | 0.2952548 | 8.03429 | 64800.938 | 95.09 |
| ^1B1 | 3 | 0.2990450 | 8.13743 | 65632.798 | 95.07 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2172587 | 5.91191 | 47682.776 | 98.32 |
| ^3B1 | 2 | 0.2928249 | 7.96817 | 64267.632 | 98.38 |
| ^3B1 | 3 | 0.2952009 | 8.03282 | 64789.099 | 98.36 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2195598 | 5.97453 | 48187.810 | 94.95 |
| ^1B2 | 2 | 0.2952548 | 8.03429 | 64800.938 | 95.09 |
| ^1B2 | 3 | 0.2990450 | 8.13743 | 65632.798 | 95.07 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2172587 | 5.91191 | 47682.776 | 98.32 |
| ^3B2 | 2 | 0.2928249 | 7.96817 | 64267.632 | 98.38 |
| ^3B2 | 3 | 0.2952009 | 8.03282 | 64789.099 | 98.36 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2775802 | 7.55334 | 60921.818 | 94.89 |
| ^1A2 | 2 | 0.2787853 | 7.58613 | 61186.290 | 95.10 |
| ^1A2 | 3 | 0.3524952 | 9.59188 | 77363.750 | 95.07 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2751059 | 7.48601 | 60378.767 | 98.39 |
| ^3A2 | 2 | 0.2784756 | 7.57771 | 61118.337 | 98.33 |
| ^3A2 | 3 | 0.3520319 | 9.57927 | 77262.062 | 98.30 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -107.0453864256
2 ^1A1 -107.0050766312
3 ^1A1 -106.9914567990
1 ^3A1 -107.0497079981
2 ^3A1 -107.0120682271
3 ^3A1 -107.0075505961
1 ^1B1 -107.0630969678
2 ^1B1 -106.9874019866
3 ^1B1 -106.9836117549
1 ^3B1 -107.0653980716
2 ^3B1 -106.9898319066
3 ^3B1 -106.9874559308
1 ^1B2 -107.0630969678
2 ^1B2 -106.9874019866
3 ^1B2 -106.9836117549
1 ^3B2 -107.0653980716
2 ^3B2 -106.9898319066
3 ^3B2 -106.9874559308
1 ^1A2 -107.0050765573
2 ^1A2 -107.0038715344
3 ^1A2 -106.9301616018
1 ^3A2 -107.0075508801
2 ^3A2 -107.0041811518
3 ^3A2 -106.9306249262
Total SCF energy: -106.9782733532
Total RSTAR energy: -107.2826567885
Total CC3 energy: -107.2939849964
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2319532 | 6.31177 | 50907.845 | 90.10 |
| ^1A1 | 2 | 0.2745545 | 7.47101 | 60257.744 | 90.68 |
| ^1A1 | 3 | 0.2838826 | 7.72484 | 62305.035 | 88.91 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2291335 | 6.23504 | 50288.993 | 96.31 |
| ^3A1 | 2 | 0.2693539 | 7.32949 | 59116.351 | 96.83 |
| ^3A1 | 3 | 0.2729787 | 7.42813 | 59911.897 | 96.67 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2150043 | 5.85057 | 47187.996 | 90.06 |
| ^1B1 | 2 | 0.2916416 | 7.93597 | 64007.941 | 90.52 |
| ^1B1 | 3 | 0.2960189 | 8.05508 | 64968.646 | 90.41 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2136068 | 5.81254 | 46881.273 | 96.35 |
| ^3B1 | 2 | 0.2901279 | 7.89478 | 63675.704 | 96.56 |
| ^3B1 | 3 | 0.2929002 | 7.97022 | 64284.161 | 96.49 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2150043 | 5.85057 | 47187.996 | 90.06 |
| ^1B2 | 2 | 0.2916416 | 7.93597 | 64007.941 | 90.52 |
| ^1B2 | 3 | 0.2960189 | 8.05508 | 64968.646 | 90.41 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2136068 | 5.81254 | 46881.273 | 96.35 |
| ^3B2 | 2 | 0.2901279 | 7.89478 | 63675.704 | 96.56 |
| ^3B2 | 3 | 0.2929002 | 7.97022 | 64284.161 | 96.49 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2745573 | 7.47108 | 60258.351 | 90.35 |
| ^1A2 | 2 | 0.2758305 | 7.50573 | 60537.803 | 90.51 |
| ^1A2 | 3 | 0.3488001 | 9.49133 | 76552.774 | 90.02 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2729784 | 7.42812 | 59911.825 | 96.67 |
| ^3A2 | 2 | 0.2757126 | 7.50252 | 60511.914 | 96.56 |
| ^3A2 | 3 | 0.3485374 | 9.48418 | 76495.110 | 96.17 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -107.0620317862
2 ^1A1 -107.0194305115
3 ^1A1 -107.0101023678
1 ^3A1 -107.0648514841
2 ^3A1 -107.0246310803
3 ^3A1 -107.0210063071
1 ^1B1 -107.0789806665
2 ^1B1 -107.0023433535
3 ^1B1 -106.9979660625
1 ^3B1 -107.0803781989
2 ^3B1 -107.0038571399
3 ^3B1 -107.0010848056
1 ^1B2 -107.0789806665
2 ^1B2 -107.0023433535
3 ^1B2 -106.9979660625
1 ^3B2 -107.0803781989
2 ^3B2 -107.0038571399
3 ^3B2 -107.0010848056
1 ^1A2 -107.0194277448
2 ^1A2 -107.0181544658
3 ^1A2 -106.9451848881
1 ^3A2 -107.0210066348
2 ^3A2 -107.0182724258
3 ^3A2 -106.9454476247
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 25790.193 6493.742
Date and time (Linux) : Wed Jan 22 23:53:46 2020
Host name : nazare072.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 7 hours 9 minutes 57 seconds
Total wall time used in DALTON: 1 hour 48 minutes 16 seconds
Date and time (Linux) : Wed Jan 22 23:53:46 2020
Host name : nazare072.cluster
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