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BSE-PES/Data/diatomics/LIF/QZ/lif_lif-33.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) : Thu Jan 23 07:32:21 2020
Host name : nazare073.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/LIF/QZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVQZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=3.0 Atoms=1
Li 0.0000000 0.0000000000 0.000
Charge=9.0 Atoms=1
F 0.00000000 0.0000000000 3.300
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 3.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 3 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
Atomic type no. 2
--------------------
Nuclear charge: 9.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 9 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: C(oo,v)
Symmetry Independent Centres
----------------------------
9 : 0.00000000 0.00000000 0.88999975 Isotope 1
3 : 0.00000000 0.00000000 -2.41000025 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 -2.4100002545
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.8899997455
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 : 1.746285 0.000000
Max interatomic separation is 1.7463 Angstrom ( 3.3000 Bohr)
between atoms 2 and 1, "F " and "Li ".
Min YX interatomic separation is 1.7463 Angstrom ( 3.3000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F Li 1.746285
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 15.625114 0.000000 1.000000 0.000000
IC 15.625114 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 32344.02 MHz ( 1.078880 cm-1)
@ Nuclear repulsion energy : 8.181818181818 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 0.77999695 1.98255436 6.61308951
Time used in DERHAM is 0.11 seconds
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 11673137 ( 24.0% )
HERMIT - Megabytes written: 133.668
Time used in TWOINT is 4.11 seconds
Total CPU time used in HERMIT: 4.39 seconds
Total wall time used in HERMIT: 1.11 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 6 2 2 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-26.383035 -2.487036 -1.599758 -0.727102 -0.183095
-0.109174
Huckel EWMO eigenvalues for symmetry : 2
-0.734714 -0.125286
Huckel EWMO eigenvalues for symmetry : 3
-0.734714 -0.125286
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Thu Jan 23 07:32:22 2020
Host name : nazare073.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 12
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 140 | 60 32 32 16
@ Number of basis functions 140 | 60 32 32 16
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 6 | 4 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 12 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 1.16 seconds
WALL time used in FORMSUP is 0.58 seconds
@ 1 -106.874947964 1.83D+00 -1.07D+02 4 1 1 0
Virial theorem: -V/T = 1.975136
@ MULPOP Li 0.90; F -0.90;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -106.954543497 9.68D-01 -7.96D-02 4 1 1 0
Virial theorem: -V/T = 2.017105
@ MULPOP Li 0.61; F -0.61;
2 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 3 -106.981808772 7.84D-02 -2.73D-02 4 1 1 0
Virial theorem: -V/T = 2.002060
@ MULPOP Li 0.62; F -0.62;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -106.982427666 2.27D-02 -6.19D-04 4 1 1 0
Virial theorem: -V/T = 2.001004
@ MULPOP Li 0.61; F -0.61;
4 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 5 -106.982485522 3.89D-03 -5.79D-05 4 1 1 0
Virial theorem: -V/T = 2.001205
@ MULPOP Li 0.60; F -0.60;
-----------------------------------------------------------------------------
@ 6 -106.982489077 8.43D-04 -3.56D-06 4 1 1 0
Virial theorem: -V/T = 2.001195
@ MULPOP Li 0.60; F -0.60;
-----------------------------------------------------------------------------
@ 7 -106.982489209 1.85D-04 -1.32D-07 4 1 1 0
Virial theorem: -V/T = 2.001195
@ MULPOP Li 0.60; F -0.60;
-----------------------------------------------------------------------------
@ 8 -106.982489212 4.55D-05 -3.40D-09 4 1 1 0
Virial theorem: -V/T = 2.001197
@ MULPOP Li 0.60; F -0.60;
-----------------------------------------------------------------------------
@ 9 -106.982489213 7.47D-06 -3.87D-10 4 1 1 0
Virial theorem: -V/T = 2.001197
@ MULPOP Li 0.60; F -0.60;
-----------------------------------------------------------------------------
@ 10 -106.982489213 1.14D-06 -1.37D-11 4 1 1 0
Virial theorem: -V/T = 2.001197
@ MULPOP Li 0.60; F -0.60;
-----------------------------------------------------------------------------
@ 11 -106.982489213 3.66D-07 -3.27D-13 4 1 1 0
@ *** DIIS converged in 11 iterations !
@ Converged SCF energy, gradient: -106.982489212702 3.66D-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 -26.09887969 -2.46027183 -1.35640493 -0.47561222 -0.01304334
0.04752066 0.05398013 0.13106835 0.16325242 0.17700790
0.22732039 0.33411285 0.41023180 0.44860920 0.48398250
0.50256829 0.62482582 0.67981009 0.79613458 0.84154660
0.98279651 1.10747046 1.21881819 1.22838342
2 B1 -0.45654915 0.02951938 0.09999603 0.19894870 0.27722251
0.45468793 0.48030351 0.58546154 0.65021452 0.91513311
0.99835158 1.23446036 1.33400132 1.34610988 1.44334217
1.46870802 1.96722701 2.43195366 2.73098447 4.27967583
4.73820511
3 B2 -0.45654915 0.02951938 0.09999603 0.19894870 0.27722251
0.45468793 0.48030351 0.58546154 0.65021452 0.91513311
0.99835158 1.23446036 1.33400132 1.34610988 1.44334217
1.46870802 1.96722701 2.43195366 2.73098447 4.27967583
4.73820511
4 A2 0.16325242 0.44860920 0.50256829 0.98279651 1.21881819
1.22838342 1.33692911 1.95817932 2.06562460 4.83074651
5.67889369 12.15233843 12.15488679 15.21237260 15.50689077
31.71408505
E(LUMO) : -0.01304334 au (symmetry 1)
- E(HOMO) : -0.45654915 au (symmetry 3)
------------------------------------------
gap : 0.44350581 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 2.538 0.928
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -106.982489212702
@ Nuclear repulsion: 8.181818181818
@ Electronic energy: -115.164307394520
@ Final gradient norm: 0.000000366126
Date and time (Linux) : Thu Jan 23 07:32:23 2020
Host name : nazare073.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 23Jan20 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 1.0041 -0.0214 0.0082 -0.0045 0.0420 0.0412
2 Li :s 0.0000 0.0123 0.0320 -0.1163 -0.1300 -0.0681 0.0430
3 Li :s 0.0002 0.0261 0.0366 -0.3143 -7.1426 25.1289 26.1131
4 Li :s 0.0001 -0.0002 0.0308 0.2817 12.5660 -45.1255 -46.2782
5 Li :s -0.0000 0.0001 -0.0013 -0.0088 -2.0264 4.4990 5.0329
6 Li :pz 0.0000 -0.0230 0.0144 -0.0532 0.0271 0.0303 0.0141
7 Li :pz 0.0002 0.0423 0.0299 -0.0935 0.1202 -0.2689 0.2641
8 Li :pz -0.0000 0.0033 0.0048 0.0202 0.0921 1.1529 -0.4364
9 Li :pz 0.0000 -0.0008 -0.0006 0.0037 0.3798 -1.1766 0.8942
10 Li :dxx 0.0000 -0.0004 -0.0019 0.0031 0.0258 -0.0757 -0.0021
11 Li :dyy 0.0000 -0.0004 -0.0019 0.0031 0.0258 -0.0757 -0.0021
12 Li :dzz -0.0000 -0.0020 0.0043 -0.0083 -0.0080 0.0004 -0.1498
13 Li :dxx -0.0001 -0.0057 -0.0090 0.0288 -0.1213 0.3783 0.0288
14 Li :dyy -0.0001 -0.0057 -0.0090 0.0288 -0.1213 0.3783 0.0288
15 Li :dzz 0.0002 -0.0078 0.0035 -0.0213 0.0330 -0.0411 0.7361
16 Li :dxx -0.0000 -0.0003 -0.0047 -0.0394 -1.3606 4.8818 5.1679
17 Li :dyy -0.0000 -0.0003 -0.0047 -0.0394 -1.3606 4.8818 5.1679
18 Li :dzz -0.0000 -0.0001 -0.0014 -0.0120 -1.4356 5.0110 4.8425
19 Li :fxxz 0.0000 -0.0027 -0.0015 0.0080 -0.0012 0.0165 -0.0096
20 Li :fyyz 0.0000 -0.0027 -0.0015 0.0080 -0.0012 0.0165 -0.0096
22 Li :fxxz -0.0000 -0.0038 -0.0017 -0.0010 0.0040 -0.0203 0.0117
23 Li :fyyz -0.0000 -0.0038 -0.0017 -0.0010 0.0040 -0.0203 0.0117
24 Li :fzzz 0.0000 -0.0037 0.0005 0.0072 0.0055 -0.0428 0.0262
25 Li :g500 0.0000 0.0002 0.0003 -0.0015 0.0061 -0.0176 0.0081
26 Li :g500 0.0000 0.0005 0.0006 -0.0031 0.0123 -0.0351 0.0163
27 Li :g500 -0.0000 0.0008 -0.0003 0.0017 0.0009 -0.0073 -0.0355
28 Li :g500 0.0000 0.0002 0.0003 -0.0015 0.0061 -0.0176 0.0081
29 Li :g500 -0.0000 0.0008 -0.0003 0.0017 0.0009 -0.0073 -0.0355
30 Li :g500 -0.0000 0.0004 0.0006 0.0013 -0.0052 0.0067 -0.0409
31 F :s 1.0018 -0.0002 -0.0083 -0.0001 -0.0000 0.0013 -0.0006
32 F :s 0.0069 0.0117 0.9396 0.0587 0.0206 0.0368 -0.0369
33 F :s 0.0000 -0.0002 0.0092 0.0058 0.0021 -0.0167 0.0086
34 F :s -0.0025 -0.0008 -0.0130 -0.0023 0.0104 -0.0527 0.0376
35 F :s -0.0035 0.0036 -0.0179 0.0351 -0.0396 0.3571 -0.2479
36 F :pz -0.0021 -0.0078 -0.0196 0.9138 -0.0313 -0.0273 -0.0125
37 F :pz 0.0011 0.0021 0.0024 0.0005 0.0058 -0.0218 0.0144
38 F :pz 0.0011 -0.0068 -0.0107 -0.0419 -0.0251 0.1015 -0.0648
39 F :pz 0.0006 0.0001 0.0115 0.0501 0.0182 -0.1356 0.0913
46 F :dxx 0.0002 -0.0004 0.0066 0.0034 0.0027 -0.0223 0.0140
47 F :dyy 0.0002 -0.0004 0.0066 0.0034 0.0027 -0.0223 0.0140
48 F :dzz 0.0002 0.0012 0.0086 -0.0027 0.0033 -0.0204 0.0120
54 F :fzzz -0.0000 0.0005 0.0006 0.0054 0.0025 -0.0107 0.0068
Orbital 8 9 10 11 12 13 14
1 Li :s -0.0470 0.0000 0.0808 0.0162 0.0439 0.0082 0.0000
2 Li :s -0.0580 0.0000 0.3304 0.0829 0.0295 -0.2482 0.0000
3 Li :s -27.6536 -0.0000 59.0721 -10.8389 45.5303 54.4263 -0.0000
4 Li :s 48.3606 0.0000-101.4515 17.4485 -78.3346 -96.3213 0.0000
5 Li :s -3.7243 -0.0000 6.5916 -1.2746 4.0651 4.5590 -0.0000
6 Li :pz 0.0260 -0.0000 -0.0388 0.0093 0.0922 0.0045 -0.0000
7 Li :pz -0.1910 0.0000 -0.8573 -2.2156 1.1058 -1.7600 0.0000
8 Li :pz 1.5786 0.0000 1.3577 2.2566 -1.6255 1.1132 0.0000
9 Li :pz -0.9086 -0.0000 -0.5630 -0.7407 0.5216 -0.3089 -0.0000
10 Li :dxx 0.1547 0.3947 -0.0478 -0.2547 -0.1439 0.3581 0.8429
11 Li :dyy 0.1547 -0.3947 -0.0478 -0.2547 -0.1439 0.3581 -0.8429
12 Li :dzz -0.1786 -0.0000 -0.1053 0.4474 0.5059 -0.2201 -0.0000
13 Li :dxx -0.7107 -1.7694 0.3015 1.2315 0.7704 -1.4885 -3.9065
14 Li :dyy -0.7107 1.7694 0.3015 1.2315 0.7704 -1.4885 3.9065
15 Li :dzz 0.8277 0.0000 0.5028 -2.9068 -2.4118 0.3932 0.0000
16 Li :dxx -5.1806 0.8948 11.8426 -2.4051 9.3424 12.3477 0.8406
17 Li :dyy -5.1806 -0.8948 11.8426 -2.4051 9.3424 12.3477 -0.8406
18 Li :dzz -6.0813 -0.0000 11.6426 -0.8956 10.1556 11.7681 -0.0000
19 Li :fxxz 0.0244 0.0159 0.0314 0.0468 -0.0440 0.0294 -0.0743
20 Li :fyyz 0.0244 -0.0159 0.0314 0.0468 -0.0440 0.0294 0.0743
21 Li :fzzz 0.0251 0.0000 0.0234 -0.0454 -0.0419 -0.0264 0.0000
22 Li :fxxz -0.0829 -0.0493 -0.0702 0.1208 0.1358 0.1583 0.2879
23 Li :fyyz -0.0829 0.0493 -0.0702 0.1208 0.1358 0.1583 -0.2879
24 Li :fzzz -0.0508 -0.0000 -0.0903 -0.2262 0.1508 -0.3141 -0.0000
25 Li :g500 0.0428 0.1349 0.0016 -0.0886 -0.0423 0.1324 0.2941
26 Li :g500 0.0857 -0.0000 0.0032 -0.1772 -0.0845 0.2649 -0.0000
27 Li :g500 -0.0293 0.1342 -0.0168 0.1006 0.1474 0.0953 0.2897
28 Li :g500 0.0428 -0.1349 0.0016 -0.0886 -0.0423 0.1324 -0.2941
29 Li :g500 -0.0293 -0.1342 -0.0168 0.1006 0.1474 0.0953 -0.2897
30 Li :g500 -0.0706 -0.0000 -0.0220 0.1368 0.1958 -0.0911 0.0000
31 F :s 0.0016 0.0000 0.0023 0.0060 -0.0047 0.0146 0.0000
32 F :s -0.0523 0.0000 -0.0063 -0.1118 -0.1287 0.1057 0.0000
33 F :s -0.0158 -0.0000 -0.0303 -0.1118 0.0404 -0.1833 -0.0000
34 F :s 0.0424 0.0000 -0.0636 -0.5051 -0.0277 -0.4536 0.0000
35 F :s -0.1413 -0.0000 0.4438 3.1127 -0.2924 3.5101 -0.0000
36 F :pz 0.0725 -0.0000 0.0647 -0.0555 0.1391 -0.0695 -0.0000
37 F :pz 0.0155 0.0000 -0.0298 -0.0896 -0.0243 -0.0174 0.0000
38 F :pz -0.0757 0.0000 0.1325 0.4311 0.1147 0.0910 0.0000
39 F :pz 0.1262 0.0000 -0.1400 -1.2536 -0.0156 -1.0105 0.0000
43 F :dxx -0.0006 0.0003 -0.0022 -0.0096 0.0026 -0.0141 -0.0000
44 F :dyy -0.0006 -0.0003 -0.0022 -0.0096 0.0026 -0.0141 0.0000
45 F :dzz -0.0017 -0.0000 -0.0023 -0.0057 0.0039 -0.0127 -0.0000
46 F :dxx 0.0013 0.0025 -0.0307 -0.1762 0.0235 -0.2167 -0.0040
47 F :dyy 0.0013 -0.0025 -0.0307 -0.1762 0.0235 -0.2167 0.0040
48 F :dzz -0.0120 -0.0000 -0.0355 -0.1281 0.0395 -0.1929 -0.0000
52 F :fxxz 0.0066 0.0003 -0.0127 -0.0433 -0.0090 -0.0110 0.0002
53 F :fyyz 0.0066 -0.0003 -0.0127 -0.0433 -0.0090 -0.0110 -0.0002
54 F :fzzz 0.0085 -0.0000 -0.0133 -0.0459 -0.0123 -0.0100 0.0000
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :px -0.0183 -0.0165 0.0662 -0.0276 -0.1074 -0.0307 -0.0000
2 Li :px -0.0414 -0.1654 -0.2968 0.0768 -1.6577 -0.1800 0.0000
3 Li :px -0.0360 0.4791 2.0720 -0.7583 2.7339 0.1872 0.0000
4 Li :px 0.0036 -1.2317 -1.3060 0.2938 -0.9529 -0.0520 -0.0000
5 Li :dxz -0.0202 0.1183 -0.1711 -0.8344 -0.2417 1.4336 0.0000
6 Li :dxz 0.0305 -0.5136 0.7213 3.7616 1.2222 -6.6000 0.0000
7 Li :dxz -0.0403 0.2715 -0.5077 -1.7940 -0.3025 1.4850 -0.0000
8 Li :fxxx 0.0008 0.0091 0.0293 -0.0018 0.0757 0.0408 -0.0807
9 Li :fxyy 0.0008 0.0091 0.0293 -0.0018 0.0757 0.0408 0.2421
10 Li :fxzz -0.0048 0.0096 0.0261 -0.0530 0.0761 -0.1337 0.0000
11 Li :fxxx 0.0020 -0.0232 -0.0645 0.0000 -0.1931 -0.1391 0.2622
12 Li :fxyy 0.0020 -0.0232 -0.0645 0.0000 -0.1931 -0.1391 -0.7866
13 Li :fxzz -0.0053 -0.0201 -0.0586 0.1252 -0.1905 0.5624 0.0000
14 Li :g500 -0.0024 0.0400 -0.0559 -0.2857 -0.0860 0.5001 -0.0074
15 Li :g500 -0.0024 0.0400 -0.0559 -0.2857 -0.0860 0.5001 0.0222
16 Li :g500 -0.0050 0.0407 -0.0562 -0.2900 -0.0871 0.5043 -0.0000
17 F :px -0.9219 0.0578 -0.0790 0.1862 0.0733 0.0270 -0.0000
18 F :px 0.0050 -0.0016 -0.0004 0.0507 0.0007 -0.0137 0.0000
19 F :px 0.0160 0.0080 0.0034 -0.2525 -0.0001 0.0497 -0.0000
20 F :px -0.0624 0.0050 -0.0137 0.1656 0.0345 -0.1598 -0.0000
23 F :dxz 0.0082 0.0028 -0.0027 -0.0195 0.0084 0.0181 0.0000
27 F :fxxx -0.0021 -0.0009 -0.0003 0.0268 0.0004 -0.0062 -0.0000
28 F :fxyy -0.0021 -0.0009 -0.0003 0.0268 0.0004 -0.0062 0.0000
29 F :fxzz -0.0034 -0.0011 -0.0007 0.0293 -0.0017 -0.0003 0.0000
Orbital 8 9 10 11
1 Li :px 0.1092 -0.3246 0.0057 -0.0543
2 Li :px 0.3825 0.2983 -0.5477 -0.0387
3 Li :px 0.4232 -2.3430 -0.1395 -0.0298
4 Li :px -0.1224 0.6342 0.0396 0.0019
5 Li :dxz -1.3480 -0.1581 -0.5453 -3.0515
6 Li :dxz 6.2323 1.0822 1.4077 11.5373
7 Li :dxz -0.8321 -0.1403 -0.7658 -1.2600
8 Li :fxxx 0.0910 -0.1559 0.0240 -0.0228
9 Li :fxyy 0.0910 -0.1559 0.0240 -0.0228
10 Li :fxzz -0.2296 -0.2424 -0.1208 0.1877
11 Li :fxxx -0.2906 0.4274 0.0745 0.0309
12 Li :fxyy -0.2906 0.4274 0.0745 0.0309
13 Li :fxzz 0.8100 0.7135 -0.5506 0.1183
14 Li :g500 -0.4560 -0.0636 -0.1848 -1.0492
15 Li :g500 -0.4560 -0.0636 -0.1848 -1.0492
16 Li :g500 -0.4665 -0.0687 -0.2436 -1.0577
17 F :px -0.2746 -0.0731 -0.3838 0.1938
18 F :px -0.1372 -0.0411 0.9091 -0.3438
19 F :px 0.5696 0.1615 -4.1231 1.5415
20 F :px -0.9572 -0.3173 3.2289 -1.0841
23 F :dxz -0.0296 -0.0094 -0.0694 0.0093
24 F :fxxx -0.0012 -0.0000 0.0178 -0.0060
25 F :fxyy -0.0012 -0.0000 0.0178 -0.0060
26 F :fxzz -0.0029 -0.0013 0.0159 -0.0054
27 F :fxxx -0.0576 -0.0163 0.4181 -0.1529
28 F :fxyy -0.0576 -0.0163 0.4181 -0.1529
29 F :fxzz -0.0495 -0.0122 0.4262 -0.1596
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :py -0.0183 -0.0165 0.0662 -0.0276 -0.1074 -0.0307 0.0000
2 Li :py -0.0414 -0.1654 -0.2968 0.0768 -1.6577 -0.1800 -0.0000
3 Li :py -0.0360 0.4791 2.0720 -0.7583 2.7339 0.1872 0.0000
4 Li :py 0.0036 -1.2317 -1.3060 0.2938 -0.9529 -0.0520 0.0000
5 Li :dyz -0.0202 0.1183 -0.1711 -0.8344 -0.2417 1.4336 0.0000
6 Li :dyz 0.0305 -0.5136 0.7213 3.7616 1.2222 -6.6000 -0.0000
7 Li :dyz -0.0403 0.2715 -0.5077 -1.7940 -0.3025 1.4850 0.0000
8 Li :fxxy 0.0008 0.0091 0.0293 -0.0018 0.0757 0.0408 0.2421
9 Li :fyyy 0.0008 0.0091 0.0293 -0.0018 0.0757 0.0408 -0.0807
10 Li :fyzz -0.0048 0.0096 0.0261 -0.0530 0.0761 -0.1337 0.0000
11 Li :fxxy 0.0020 -0.0232 -0.0645 0.0000 -0.1931 -0.1391 -0.7866
12 Li :fyyy 0.0020 -0.0232 -0.0645 0.0000 -0.1931 -0.1391 0.2622
13 Li :fyzz -0.0053 -0.0201 -0.0586 0.1252 -0.1905 0.5624 0.0000
14 Li :g500 -0.0024 0.0400 -0.0559 -0.2857 -0.0860 0.5001 0.0222
15 Li :g500 -0.0024 0.0400 -0.0559 -0.2857 -0.0860 0.5001 -0.0074
16 Li :g500 -0.0050 0.0407 -0.0562 -0.2900 -0.0871 0.5043 0.0000
17 F :py -0.9219 0.0578 -0.0790 0.1862 0.0733 0.0270 -0.0000
18 F :py 0.0050 -0.0016 -0.0004 0.0507 0.0007 -0.0137 0.0000
19 F :py 0.0160 0.0080 0.0034 -0.2525 -0.0001 0.0497 -0.0000
20 F :py -0.0624 0.0050 -0.0137 0.1656 0.0345 -0.1598 0.0000
23 F :dyz 0.0082 0.0028 -0.0027 -0.0195 0.0084 0.0181 -0.0000
27 F :fxxy -0.0021 -0.0009 -0.0003 0.0268 0.0004 -0.0062 0.0000
28 F :fyyy -0.0021 -0.0009 -0.0003 0.0268 0.0004 -0.0062 -0.0000
29 F :fyzz -0.0034 -0.0011 -0.0007 0.0293 -0.0017 -0.0003 0.0000
Orbital 8 9 10 11
1 Li :py 0.1092 -0.3246 0.0057 -0.0543
2 Li :py 0.3825 0.2983 -0.5477 -0.0387
3 Li :py 0.4232 -2.3430 -0.1395 -0.0298
4 Li :py -0.1224 0.6342 0.0396 0.0019
5 Li :dyz -1.3480 -0.1581 -0.5453 -3.0515
6 Li :dyz 6.2323 1.0822 1.4077 11.5373
7 Li :dyz -0.8321 -0.1403 -0.7658 -1.2600
8 Li :fxxy 0.0910 -0.1559 0.0240 -0.0228
9 Li :fyyy 0.0910 -0.1559 0.0240 -0.0228
10 Li :fyzz -0.2296 -0.2424 -0.1208 0.1877
11 Li :fxxy -0.2906 0.4274 0.0745 0.0309
12 Li :fyyy -0.2906 0.4274 0.0745 0.0309
13 Li :fyzz 0.8100 0.7135 -0.5506 0.1183
14 Li :g500 -0.4560 -0.0636 -0.1848 -1.0492
15 Li :g500 -0.4560 -0.0636 -0.1848 -1.0492
16 Li :g500 -0.4665 -0.0687 -0.2436 -1.0577
17 F :py -0.2746 -0.0731 -0.3838 0.1938
18 F :py -0.1372 -0.0411 0.9091 -0.3438
19 F :py 0.5696 0.1615 -4.1231 1.5415
20 F :py -0.9572 -0.3173 3.2289 -1.0841
23 F :dyz -0.0296 -0.0094 -0.0694 0.0093
24 F :fxxy -0.0012 -0.0000 0.0178 -0.0060
25 F :fyyy -0.0012 -0.0000 0.0178 -0.0060
26 F :fyzz -0.0029 -0.0013 0.0159 -0.0054
27 F :fxxy -0.0576 -0.0163 0.4181 -0.1529
28 F :fyyy -0.0576 -0.0163 0.4181 -0.1529
29 F :fyzz -0.0495 -0.0122 0.4262 -0.1596
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :dxy 0.7895 1.6857 0.7730 3.1007 0.0839 -0.0000 0.2614
2 Li :dxy -3.5388 -7.8130 -3.6622 -11.5316 -0.3232 0.0000 -0.9584
3 Li :dxy 1.7895 1.6813 0.7134 1.4521 0.0369 -0.0000 0.1013
4 Li :fxyz 0.0318 -0.1486 0.3624 -0.1549 0.2951 -0.0000 1.5424
5 Li :fxyz -0.0987 0.5758 -1.1415 0.0849 -0.2186 0.0000 -1.0192
6 Li :g500 0.2697 0.5881 0.2683 1.0741 0.1362 -0.2887 0.0784
7 Li :g500 0.2697 0.5881 0.2683 1.0741 0.1362 0.2887 0.0784
8 Li :g500 0.2685 0.5795 0.2986 1.0816 -0.5974 -0.0000 0.1704
10 F :dxy 0.0006 -0.0001 -0.0040 0.0004 -0.0055 -0.0000 0.0121
11 F :dxy 0.0050 -0.0080 0.0012 0.0036 -0.0596 0.0000 0.1207
13 F :fxyz 0.0005 0.0003 0.0053 0.0008 -0.0257 -0.0000 0.0057
Orbital 8 9 10
1 Li :dxy -0.8286 -0.0717 0.1293
2 Li :dxy 9.9281 0.7859 -0.4549
3 Li :dxy -0.9607 -0.0689 0.0424
4 Li :fxyz 0.0299 -0.3292 0.2248
5 Li :fxyz -0.0053 -0.0522 -0.1164
6 Li :g500 -1.0985 -0.0503 0.0326
7 Li :g500 -1.0985 -0.0503 0.0326
8 Li :g500 -1.0723 -0.4533 0.1404
9 F :dxy -0.0010 0.0026 -0.0254
10 F :dxy -0.0084 0.1180 -0.0253
11 F :dxy -0.0783 1.1986 -0.0061
12 F :fxyz 0.0011 -0.0004 -0.0935
13 F :fxyz -0.0067 0.0099 1.0531
14 F :g500 0.0015 -0.0263 -0.0175
15 F :g500 0.0015 -0.0263 -0.0175
16 F :g500 0.0018 -0.0258 -0.0183
Total CPU time used in SIRIUS : 2.63 seconds
Total wall time used in SIRIUS : 0.95 seconds
Date and time (Linux) : Thu Jan 23 07:32:23 2020
Host name : nazare073.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 286
Number of t2 amplitudes : 87654
Total number of amplitudes in ccsd : 87940
Iter. 1: Coupled cluster MP2 energy : -107.3572755288610523
Iter. 1: Coupled cluster CC2 energy : -107.3570863416849761
Iter. 2: Coupled cluster CC2 energy : -107.3608586540259040
Iter. 3: Coupled cluster CC2 energy : -107.3623219309934882
Iter. 4: Coupled cluster CC2 energy : -107.3622320422937690
Iter. 5: Coupled cluster CC2 energy : -107.3622063746718283
Iter. 6: Coupled cluster CC2 energy : -107.3622609914241792
Iter. 7: Coupled cluster CC2 energy : -107.3622714014501867
Iter. 8: Coupled cluster CC2 energy : -107.3622677538775889
Iter. 9: Coupled cluster CC2 energy : -107.3622674180108874
Iter. 10: Coupled cluster CC2 energy : -107.3622670399750660
Iter. 11: Coupled cluster CC2 energy : -107.3622668217948473
Iter. 12: Coupled cluster CC2 energy : -107.3622669062687436
Iter. 13: Coupled cluster CC2 energy : -107.3622669255080950
Iter. 14: Coupled cluster CC2 energy : -107.3622668893914920
Iter. 15: Coupled cluster CC2 energy : -107.3622668860033542
CC2 energy converged to within 0.10D-07 is -107.362266886003
Final 2-norm of the CC vector function: 2.55962933D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9824892127
Total MP2 energy: -107.3572755289
Total CC2 energy: -107.3622668860
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 87940
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.169
Start vector guessed from diagonal
... selected element no.256
Start vector guessed from diagonal
... selected element no.225
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2005290727 5.4566736422
2 0.2470740168 6.7232259999
3 0.2508448969 6.8258368671
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.161737813313465
@@ 1 2 -107.115192869187098
@@ 1 3 -107.111421989085315
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4567 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2605 %
Double Excitation Contribution : 8.7395 %
||T1||/||T2|| : 3.2315
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | 0.844232 |
| 1 1 | 2 4 | 170 | | 0.394764 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 11 1 4 4 | 179 169 | 16100 | -0.064125 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | 25820 | -0.079561 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | 26734 | 0.061133 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | 33322 | -0.079561 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | 34360 | 0.061133 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9449
Printed all single excitations greater than 0.191061
Printed all double excitations greater than 0.059125
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7232 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4766 %
Double Excitation Contribution : 8.5234 %
||T1||/||T2|| : 3.2760
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 225 | | 0.569919 |
| 2 2 | 2 1 | 226 | | -0.321985 |
| 3 3 | 1 1 | 256 | | -0.569919 |
| 3 3 | 2 1 | 257 | | 0.321985 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | -0.068836 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | 0.068836 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9308
Printed all single excitations greater than 0.191287
Printed all double excitations greater than 0.058390
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.8258 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3070 %
Double Excitation Contribution : 9.6930 %
||T1||/||T2|| : 3.0523
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 225 | | 0.585848 |
| 2 2 | 2 1 | 226 | | -0.302277 |
| 3 3 | 1 1 | 256 | | 0.585848 |
| 3 3 | 2 1 | 257 | | -0.302277 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | -0.069560 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | -0.069560 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9375
Printed all single excitations greater than 0.190060
Printed all double excitations greater than 0.062267
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 175594
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.169
Start vector guessed from diagonal
... selected element no.256
Start vector guessed from diagonal
... selected element no.225
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1993205928 5.4237892328
2 0.2436544927 6.6301760142
3 0.2463811590 6.7043723798
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.162946293160601
@@ 1 2 -107.118612393346993
@@ 1 3 -107.115885726997377
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4238 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6261 %
Double Excitation Contribution (+/-): 1.2152 % / 2.1586 %
||T1||/||T2|| : 5.3516
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | 0.860014 |
| 1 1 | 2 4 | 170 | | 0.409965 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | -0.037252 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | -0.040415 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | -0.037252 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | -0.040415 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9559
Printed all single excitations greater than 0.196597
Printed all double excitations greater than 0.036736
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6302 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0085 %
Double Excitation Contribution (+/-): 1.2119 % / 1.7796 %
||T1||/||T2|| : 5.6946
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 225 | | 0.571241 |
| 2 2 | 2 1 | 226 | | -0.338467 |
| 3 3 | 1 1 | 256 | | 0.571241 |
| 3 3 | 2 1 | 257 | | -0.338467 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 7 1 3 | 225 119 | (-) 25319 | 0.007012 |
| 2 1 2 1 | 1 13 1 3 | 225 125 | (+) 25325 | -0.008202 |
| 2 1 2 1 | 1 13 1 3 | 225 125 | (-) 25325 | 0.009083 |
| 2 1 2 1 | 1 23 1 3 | 225 135 | (-) 25335 | 0.008073 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | 0.009927 |
| 2 1 2 1 | 1 4 1 4 | 225 172 | (+) 25372 | 0.011591 |
| 2 1 2 1 | 1 4 1 4 | 225 172 | (-) 25372 | -0.012108 |
| 2 1 2 1 | 1 6 1 4 | 225 174 | (+) 25374 | 0.009237 |
| 2 1 2 1 | 1 6 1 4 | 225 174 | (-) 25374 | -0.009835 |
| 2 1 2 1 | 1 7 1 4 | 225 175 | (-) 25375 | 0.007230 |
| 2 1 2 1 | 1 8 1 4 | 225 176 | (+) 25376 | 0.014467 |
| 2 1 2 1 | 1 8 1 4 | 225 176 | (-) 25376 | -0.015135 |
| 2 1 2 1 | 2 8 1 4 | 226 176 | (+) 25601 | -0.008463 |
| 2 1 2 1 | 2 8 1 4 | 226 176 | (-) 25601 | 0.008880 |
| 2 1 2 1 | 1 11 1 4 | 225 179 | (+) 25379 | -0.017602 |
| 2 1 2 1 | 1 11 1 4 | 225 179 | (-) 25379 | 0.018707 |
| 2 1 2 1 | 2 11 1 4 | 226 179 | (+) 25604 | 0.009521 |
| 2 1 2 1 | 2 11 1 4 | 226 179 | (-) 25604 | -0.010108 |
| 2 1 2 1 | 1 14 1 4 | 225 182 | (+) 25382 | 0.011131 |
| 2 1 2 1 | 1 14 1 4 | 225 182 | (-) 25382 | -0.011741 |
| 2 1 2 1 | 2 14 1 4 | 226 182 | (+) 25607 | -0.007288 |
| 2 1 2 1 | 2 14 1 4 | 226 182 | (-) 25607 | 0.007603 |
| 2 1 2 1 | 1 15 1 4 | 225 183 | (-) 25383 | -0.006928 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | -0.012819 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | 0.013890 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | 0.007336 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | -0.007933 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | -0.014105 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | 0.014988 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | (+) 25611 | 0.008286 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | (-) 25611 | -0.008734 |
| 2 1 2 1 | 1 28 1 4 | 225 196 | (-) 25396 | -0.007173 |
| 3 1 3 1 | 1 7 1 3 | 256 119 | (-) 32759 | 0.007012 |
| 3 1 3 1 | 1 13 1 3 | 256 125 | (+) 32765 | -0.008202 |
| 3 1 3 1 | 1 13 1 3 | 256 125 | (-) 32765 | 0.009083 |
| 3 1 3 1 | 1 23 1 3 | 256 135 | (-) 32775 | 0.008073 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | 0.009927 |
| 3 1 3 1 | 1 4 1 4 | 256 172 | (+) 32812 | 0.011591 |
| 3 1 3 1 | 1 4 1 4 | 256 172 | (-) 32812 | -0.012108 |
| 3 1 3 1 | 1 6 1 4 | 256 174 | (+) 32814 | 0.009237 |
| 3 1 3 1 | 1 6 1 4 | 256 174 | (-) 32814 | -0.009835 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | (-) 32815 | 0.007230 |
| 3 1 3 1 | 1 8 1 4 | 256 176 | (+) 32816 | 0.014467 |
| 3 1 3 1 | 1 8 1 4 | 256 176 | (-) 32816 | -0.015135 |
| 3 1 3 1 | 2 8 1 4 | 257 176 | (+) 33072 | -0.008463 |
| 3 1 3 1 | 2 8 1 4 | 257 176 | (-) 33072 | 0.008880 |
| 3 1 3 1 | 1 11 1 4 | 256 179 | (+) 32819 | -0.017602 |
| 3 1 3 1 | 1 11 1 4 | 256 179 | (-) 32819 | 0.018707 |
| 3 1 3 1 | 2 11 1 4 | 257 179 | (+) 33075 | 0.009521 |
| 3 1 3 1 | 2 11 1 4 | 257 179 | (-) 33075 | -0.010108 |
| 3 1 3 1 | 1 14 1 4 | 256 182 | (+) 32822 | 0.011131 |
| 3 1 3 1 | 1 14 1 4 | 256 182 | (-) 32822 | -0.011741 |
| 3 1 3 1 | 2 14 1 4 | 257 182 | (+) 33078 | -0.007288 |
| 3 1 3 1 | 2 14 1 4 | 257 182 | (-) 33078 | 0.007603 |
| 3 1 3 1 | 1 15 1 4 | 256 183 | (-) 32823 | -0.006928 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | -0.012819 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | 0.013890 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | 0.007336 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | -0.007933 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | -0.014105 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | 0.014988 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | (+) 33082 | 0.008286 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | (-) 33082 | -0.008734 |
| 3 1 3 1 | 1 28 1 4 | 256 196 | (-) 32836 | -0.007173 |
| 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | 0.010091 |
| 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | -0.028240 |
| 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | -0.010046 |
| 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | 0.023243 |
| 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | 0.020402 |
| 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | -0.009265 |
| 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | 0.007756 |
| 2 2 2 2 | 17 1 1 1 | 241 225 | (-) 29145 | -0.007389 |
| 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | 0.013102 |
| 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | -0.013223 |
| 2 2 2 2 | 9 2 1 1 | 233 226 | (-) 27254 | -0.010766 |
| 3 2 3 2 | 1 1 1 1 | 256 225 | (+) 32865 | -0.027017 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | (+) 33121 | 0.022404 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | (-) 33121 | 0.008759 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | -0.027371 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | -0.024521 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | -0.011009 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | -0.008671 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | 0.018643 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | 0.020235 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | (+) 34941 | 0.016103 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | 0.017802 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | (+) 35205 | -0.007024 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | (-) 35205 | -0.007970 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | (+) 32866 | 0.022404 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | (-) 32866 | -0.008759 |
| 3 2 3 2 | 2 2 1 1 | 257 226 | (+) 33122 | -0.017314 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | 0.015901 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | 0.011349 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | (+) 33637 | 0.008319 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | -0.010592 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | -0.011458 |
| 3 2 3 2 | 9 2 1 1 | 264 226 | (+) 34942 | -0.008124 |
| 3 2 3 2 | 9 2 1 1 | 264 226 | (-) 34942 | -0.009311 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | -0.027371 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | 0.024521 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | 0.015901 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | -0.011349 |
| 3 2 3 2 | 3 3 1 1 | 258 227 | (+) 33380 | -0.009771 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | -0.011009 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | 0.008671 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | (+) 33124 | 0.008319 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | 0.018643 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | -0.020235 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | -0.010592 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | 0.011458 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | (+) 32873 | 0.016103 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | -0.017802 |
| 3 2 3 2 | 2 9 1 1 | 257 233 | (+) 33129 | -0.008124 |
| 3 2 3 2 | 2 9 1 1 | 257 233 | (-) 33129 | 0.009311 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | (+) 32874 | -0.007024 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | (-) 32874 | 0.007970 |
| 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | 0.010091 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | -0.028240 |
| 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | -0.010046 |
| 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | 0.023243 |
| 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | 0.020402 |
| 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | -0.009265 |
| 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | 0.007756 |
| 3 3 3 3 | 17 1 1 1 | 272 256 | (-) 37112 | -0.007389 |
| 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | 0.013102 |
| 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | -0.013223 |
| 3 3 3 3 | 9 2 1 1 | 264 257 | (-) 34973 | -0.010766 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9511
Printed all single excitations greater than 0.196986
Printed all double excitations greater than 0.006918
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.7044 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8676 %
Double Excitation Contribution (+/-): 0.9520 % / 2.1805 %
||T1||/||T2|| : 5.5609
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 225 | | -0.582098 |
| 2 2 | 2 1 | 226 | | 0.332727 |
| 3 3 | 1 1 | 256 | | 0.582098 |
| 3 3 | 2 1 | 257 | | -0.332727 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 7 1 3 | 225 119 | (-) 25319 | -0.007247 |
| 2 1 2 1 | 1 13 1 3 | 225 125 | (+) 25325 | 0.008362 |
| 2 1 2 1 | 1 13 1 3 | 225 125 | (-) 25325 | -0.009320 |
| 2 1 2 1 | 1 23 1 3 | 225 135 | (-) 25335 | -0.008251 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (+) 25369 | 0.007846 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | -0.008879 |
| 2 1 2 1 | 1 4 1 4 | 225 172 | (+) 25372 | -0.011575 |
| 2 1 2 1 | 1 4 1 4 | 225 172 | (-) 25372 | 0.012658 |
| 2 1 2 1 | 1 6 1 4 | 225 174 | (+) 25374 | -0.009375 |
| 2 1 2 1 | 1 6 1 4 | 225 174 | (-) 25374 | 0.010136 |
| 2 1 2 1 | 1 7 1 4 | 225 175 | (-) 25375 | -0.007458 |
| 2 1 2 1 | 1 8 1 4 | 225 176 | (+) 25376 | -0.014597 |
| 2 1 2 1 | 1 8 1 4 | 225 176 | (-) 25376 | 0.015666 |
| 2 1 2 1 | 2 8 1 4 | 226 176 | (+) 25601 | 0.008137 |
| 2 1 2 1 | 2 8 1 4 | 226 176 | (-) 25601 | -0.009004 |
| 2 1 2 1 | 1 11 1 4 | 225 179 | (+) 25379 | 0.017908 |
| 2 1 2 1 | 1 11 1 4 | 225 179 | (-) 25379 | -0.019240 |
| 2 1 2 1 | 2 11 1 4 | 226 179 | (+) 25604 | -0.009292 |
| 2 1 2 1 | 2 11 1 4 | 226 179 | (-) 25604 | 0.010093 |
| 2 1 2 1 | 1 14 1 4 | 225 182 | (+) 25382 | -0.011309 |
| 2 1 2 1 | 1 14 1 4 | 225 182 | (-) 25382 | 0.012052 |
| 2 1 2 1 | 2 14 1 4 | 226 182 | (+) 25607 | 0.007121 |
| 2 1 2 1 | 2 14 1 4 | 226 182 | (-) 25607 | -0.007602 |
| 2 1 2 1 | 1 15 1 4 | 225 183 | (-) 25383 | 0.007099 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | 0.013083 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | -0.014227 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | -0.007213 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | 0.007868 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | 0.014406 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | -0.015328 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | (+) 25611 | -0.008165 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | (-) 25611 | 0.008640 |
| 2 1 2 1 | 1 28 1 4 | 225 196 | (-) 25396 | 0.007313 |
| 3 1 3 1 | 1 7 1 3 | 256 119 | (-) 32759 | 0.007247 |
| 3 1 3 1 | 1 13 1 3 | 256 125 | (+) 32765 | -0.008362 |
| 3 1 3 1 | 1 13 1 3 | 256 125 | (-) 32765 | 0.009320 |
| 3 1 3 1 | 1 23 1 3 | 256 135 | (-) 32775 | 0.008251 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (+) 32809 | -0.007846 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | 0.008879 |
| 3 1 3 1 | 1 4 1 4 | 256 172 | (+) 32812 | 0.011575 |
| 3 1 3 1 | 1 4 1 4 | 256 172 | (-) 32812 | -0.012658 |
| 3 1 3 1 | 1 6 1 4 | 256 174 | (+) 32814 | 0.009375 |
| 3 1 3 1 | 1 6 1 4 | 256 174 | (-) 32814 | -0.010136 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | (-) 32815 | 0.007458 |
| 3 1 3 1 | 1 8 1 4 | 256 176 | (+) 32816 | 0.014597 |
| 3 1 3 1 | 1 8 1 4 | 256 176 | (-) 32816 | -0.015666 |
| 3 1 3 1 | 2 8 1 4 | 257 176 | (+) 33072 | -0.008137 |
| 3 1 3 1 | 2 8 1 4 | 257 176 | (-) 33072 | 0.009004 |
| 3 1 3 1 | 1 11 1 4 | 256 179 | (+) 32819 | -0.017908 |
| 3 1 3 1 | 1 11 1 4 | 256 179 | (-) 32819 | 0.019240 |
| 3 1 3 1 | 2 11 1 4 | 257 179 | (+) 33075 | 0.009292 |
| 3 1 3 1 | 2 11 1 4 | 257 179 | (-) 33075 | -0.010093 |
| 3 1 3 1 | 1 14 1 4 | 256 182 | (+) 32822 | 0.011309 |
| 3 1 3 1 | 1 14 1 4 | 256 182 | (-) 32822 | -0.012052 |
| 3 1 3 1 | 2 14 1 4 | 257 182 | (+) 33078 | -0.007121 |
| 3 1 3 1 | 2 14 1 4 | 257 182 | (-) 33078 | 0.007602 |
| 3 1 3 1 | 1 15 1 4 | 256 183 | (-) 32823 | -0.007099 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | -0.013083 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | 0.014227 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | 0.007213 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | -0.007868 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | -0.014406 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | 0.015328 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | (+) 33082 | 0.008165 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | (-) 33082 | -0.008640 |
| 3 1 3 1 | 1 28 1 4 | 256 196 | (-) 32836 | -0.007313 |
| 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | -0.010641 |
| 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | 0.029335 |
| 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | 0.010413 |
| 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | -0.023865 |
| 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | -0.020877 |
| 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | 0.009474 |
| 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | -0.007912 |
| 2 2 2 2 | 17 1 1 1 | 241 225 | (-) 29145 | 0.007542 |
| 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | -0.013300 |
| 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | 0.013188 |
| 2 2 2 2 | 9 2 1 1 | 233 226 | (-) 27254 | 0.010640 |
| 3 2 3 2 | 1 1 1 1 | 256 225 | (-) 32865 | 0.030116 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | (+) 33121 | -0.008617 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | (-) 33121 | -0.024786 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | 0.023791 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | 0.030245 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | 0.008367 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | 0.012178 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | -0.019474 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | -0.020525 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | (+) 34941 | -0.016974 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | -0.017752 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | (+) 35205 | 0.007530 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | (-) 35205 | 0.007822 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | (+) 32866 | 0.008617 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | (-) 32866 | -0.024786 |
| 3 2 3 2 | 2 2 1 1 | 257 226 | (-) 33122 | 0.018909 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | -0.010782 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | -0.017027 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | (-) 33637 | -0.009052 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | 0.010816 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | 0.011248 |
| 3 2 3 2 | 9 2 1 1 | 264 226 | (+) 34942 | 0.008522 |
| 3 2 3 2 | 9 2 1 1 | 264 226 | (-) 34942 | 0.008674 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | -0.023791 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | 0.030245 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | 0.010782 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | -0.017027 |
| 3 2 3 2 | 3 3 1 1 | 258 227 | (-) 33380 | 0.010025 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | -0.008367 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | 0.012178 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | (-) 33124 | -0.009052 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | 0.019474 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | -0.020525 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | -0.010816 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | 0.011248 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | (+) 32873 | 0.016974 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | -0.017752 |
| 3 2 3 2 | 2 9 1 1 | 257 233 | (+) 33129 | -0.008522 |
| 3 2 3 2 | 2 9 1 1 | 257 233 | (-) 33129 | 0.008674 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | (+) 32874 | -0.007530 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | (-) 32874 | 0.007822 |
| 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | 0.010641 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | -0.029335 |
| 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | -0.010413 |
| 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | 0.023865 |
| 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | 0.020877 |
| 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | -0.009474 |
| 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | 0.007912 |
| 3 3 3 3 | 17 1 1 1 | 272 256 | (-) 37112 | -0.007542 |
| 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | 0.013300 |
| 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | -0.013188 |
| 3 3 3 3 | 9 2 1 1 | 264 257 | (-) 34973 | -0.010640 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.196843
Printed all double excitations greater than 0.007079
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 80948
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.125
Start vector guessed from diagonal
... selected element no.126
Start vector guessed from diagonal
... selected element no. 94
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1846699772 5.0251257004
2 0.2634766466 7.1695642600
3 0.2664149420 7.2495193464
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.177596908848315
@@ 2 2 -107.098790239440305
@@ 2 3 -107.095851943990127
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0251 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0360 %
Double Excitation Contribution : 8.9640 %
||T1||/||T2|| : 3.1868
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 125 | | 0.841974 |
| 1 2 | 2 1 | 126 | | 0.392207 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 15 1 4 | 18 183 | 35690 | 0.061287 |
| 2 1 1 1 | 19 15 1 4 | 19 183 | 35691 | -0.092220 |
| 2 1 1 1 | 23 15 1 4 | 23 183 | 35695 | 0.068868 |
| 2 1 1 1 | 19 15 2 4 | 50 183 | 35722 | -0.079807 |
| 2 1 1 1 | 23 15 2 4 | 54 183 | 35726 | 0.060549 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9433
Printed all single excitations greater than 0.190826
Printed all double excitations greater than 0.059880
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1696 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4288 %
Double Excitation Contribution : 8.5712 %
||T1||/||T2|| : 3.2660
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.799883 |
| 2 1 | 2 4 | 95 | | -0.464390 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 25 4 3 | 121 137 | 26777 | -0.061526 |
| 2 1 1 1 | 4 26 1 3 | 4 138 | 26856 | -0.076458 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | 26825 | -0.078110 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9334
Printed all single excitations greater than 0.191237
Printed all double excitations greater than 0.058553
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.2495 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3756 %
Double Excitation Contribution : 8.6244 %
||T1||/||T2|| : 3.2550
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 125 | | 0.195816 |
| 1 2 | 2 1 | 126 | | -0.235236 |
| 1 2 | 3 1 | 127 | | 0.812507 |
| 1 2 | 4 1 | 128 | | 0.294249 |
| 1 2 | 7 1 | 131 | | 0.248011 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 18 1 4 | 3 186 | 36263 | -0.091178 |
| 2 1 1 1 | 7 18 1 4 | 7 186 | 36267 | 0.065510 |
| 2 1 1 1 | 9 18 1 4 | 9 186 | 36269 | 0.060284 |
| 2 1 1 1 | 3 18 2 4 | 34 186 | 36294 | -0.077814 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9614
Printed all single excitations greater than 0.191181
Printed all double excitations greater than 0.058735
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 161700
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.125
Start vector guessed from diagonal
... selected element no.126
Start vector guessed from diagonal
... selected element no. 94
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1843248758 5.0157350142
2 0.2627431877 7.1496058281
3 0.2643656284 7.1937546875
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.177942010226403
@@ 2 2 -107.099523698339254
@@ 2 3 -107.097901257560906
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0157 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6649 %
Double Excitation Contribution (+/-): 1.0756 % / 2.2594 %
||T1||/||T2|| : 5.3837
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 125 | | 0.862501 |
| 1 2 | 2 1 | 126 | | 0.406304 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 15 1 4 | 19 183 | (-) 35691 | 0.046234 |
| 2 1 1 1 | 19 15 2 4 | 50 183 | (+) 35722 | -0.037413 |
| 2 1 1 1 | 19 15 2 4 | 50 183 | (-) 35722 | 0.040826 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9561
Printed all single excitations greater than 0.196637
Printed all double excitations greater than 0.036524
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1496 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7680 %
Double Excitation Contribution (+/-): 1.0842 % / 2.1478 %
||T1||/||T2|| : 5.4718
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.793076 |
| 2 1 | 2 4 | 95 | | -0.468709 |
| 2 1 | 3 4 | 96 | | 0.198649 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | 0.037830 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | (-) 26825 | 0.037979 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9439
Printed all single excitations greater than 0.196741
Printed all double excitations greater than 0.035956
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.1938 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7709 %
Double Excitation Contribution (+/-): 1.0514 % / 2.1778 %
||T1||/||T2|| : 5.4743
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 125 | | 0.212109 |
| 1 2 | 2 1 | 126 | | -0.235437 |
| 1 2 | 3 1 | 127 | | 0.796417 |
| 1 2 | 4 1 | 128 | | 0.306035 |
| 1 2 | 7 1 | 131 | | 0.270973 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 18 1 4 | 3 186 | (-) 36263 | 0.042441 |
| 2 1 1 1 | 3 18 2 4 | 34 186 | (-) 36294 | 0.037980 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9513
Printed all single excitations greater than 0.196744
Printed all double excitations greater than 0.035940
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 80948
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.141
Start vector guessed from diagonal
... selected element no.142
Start vector guessed from diagonal
... selected element no. 94
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1846699772 5.0251257004
2 0.2634766466 7.1695642600
3 0.2664149420 7.2495193464
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.177596908848301
@@ 3 2 -107.098790239440305
@@ 3 3 -107.095851943990127
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0251 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0360 %
Double Excitation Contribution : 8.9640 %
||T1||/||T2|| : 3.1868
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 141 | | 0.841974 |
| 1 3 | 2 1 | 142 | | 0.392207 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 25 38 3 4 | 87 206 | 40267 | -0.079807 |
| 3 1 1 1 | 29 38 3 4 | 91 206 | 40271 | 0.060549 |
| 3 1 1 1 | 24 38 4 4 | 117 206 | 40297 | 0.061287 |
| 3 1 1 1 | 25 38 4 4 | 118 206 | 40298 | -0.092220 |
| 3 1 1 1 | 29 38 4 4 | 122 206 | 40302 | 0.068868 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9433
Printed all single excitations greater than 0.190826
Printed all double excitations greater than 0.059880
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1696 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4288 %
Double Excitation Contribution : 8.5712 %
||T1||/||T2|| : 3.2660
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.799883 |
| 3 1 | 2 4 | 95 | | -0.464390 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 25 4 3 | 121 137 | 26777 | -0.061526 |
| 3 1 1 1 | 4 26 1 3 | 4 138 | 26856 | -0.078110 |
| 1 1 3 1 | 29 25 1 3 | 169 137 | 26825 | -0.076458 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9334
Printed all single excitations greater than 0.191237
Printed all double excitations greater than 0.058553
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.2495 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3756 %
Double Excitation Contribution : 8.6244 %
||T1||/||T2|| : 3.2550
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 141 | | 0.195816 |
| 1 3 | 2 1 | 142 | | -0.235236 |
| 1 3 | 3 1 | 143 | | 0.812507 |
| 1 3 | 4 1 | 144 | | 0.294249 |
| 1 3 | 7 1 | 147 | | 0.248011 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 9 41 3 4 | 71 209 | 40839 | -0.077814 |
| 3 1 1 1 | 9 41 4 4 | 102 209 | 40870 | -0.091178 |
| 3 1 1 1 | 13 41 4 4 | 106 209 | 40874 | 0.065510 |
| 3 1 1 1 | 15 41 4 4 | 108 209 | 40876 | 0.060284 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9614
Printed all single excitations greater than 0.191181
Printed all double excitations greater than 0.058735
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 161700
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.141
Start vector guessed from diagonal
... selected element no.142
Start vector guessed from diagonal
... selected element no. 94
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1843248758 5.0157350142
2 0.2627431877 7.1496058281
3 0.2643656284 7.1937546875
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.177942010226388
@@ 3 2 -107.099523698339254
@@ 3 3 -107.097901257560892
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0157 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6649 %
Double Excitation Contribution (+/-): 1.0756 % / 2.2594 %
||T1||/||T2|| : 5.3837
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 141 | | 0.862501 |
| 1 3 | 2 1 | 142 | | 0.406304 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 25 38 3 4 | 87 206 | (-) 40267 | 0.040826 |
| 3 1 1 1 | 25 38 4 4 | 118 206 | (-) 40298 | 0.046234 |
| 2 1 3 2 | 16 28 1 1 | 111 152 | (+) 75193 | 0.037413 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9561
Printed all single excitations greater than 0.196637
Printed all double excitations greater than 0.036524
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1496 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7680 %
Double Excitation Contribution (+/-): 1.0842 % / 2.1478 %
||T1||/||T2|| : 5.4718
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.793076 |
| 3 1 | 2 4 | 95 | | -0.468709 |
| 3 1 | 3 4 | 96 | | 0.198649 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | 0.037979 |
| 1 1 3 1 | 29 25 1 3 | 169 137 | (-) 26825 | 0.037830 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9439
Printed all single excitations greater than 0.196741
Printed all double excitations greater than 0.035956
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.1938 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7709 %
Double Excitation Contribution (+/-): 1.0514 % / 2.1778 %
||T1||/||T2|| : 5.4743
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 141 | | 0.212109 |
| 1 3 | 2 1 | 142 | | -0.235437 |
| 1 3 | 3 1 | 143 | | 0.796417 |
| 1 3 | 4 1 | 144 | | 0.306035 |
| 1 3 | 7 1 | 147 | | 0.270973 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 9 41 3 4 | 71 209 | (-) 40839 | 0.037980 |
| 3 1 1 1 | 9 41 4 4 | 102 209 | (-) 40870 | 0.042441 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9513
Printed all single excitations greater than 0.196744
Printed all double excitations greater than 0.035940
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 74578
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 96
Start vector guessed from diagonal
... selected element no. 65
Start vector guessed from diagonal
... selected element no. 97
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2470741892 6.7232306918
2 0.2482972560 6.7565120315
3 0.3137746637 8.5382429304
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.115192696762463
@@ 4 2 -107.113969629997214
@@ 4 3 -107.048492222261842
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7232 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1325 %
Double Excitation Contribution : 8.8675 %
||T1||/||T2|| : 3.2058
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 96 | | 0.568849 |
| 2 3 | 2 1 | 97 | | -0.321384 |
| 3 2 | 1 1 | 65 | | 0.568844 |
| 3 2 | 2 1 | 66 | | -0.321381 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.063061 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.063061 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9283
Printed all single excitations greater than 0.190927
Printed all double excitations greater than 0.059557
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7565 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3947 %
Double Excitation Contribution : 8.6053 %
||T1||/||T2|| : 3.2589
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 96 | | -0.571948 |
| 2 3 | 2 1 | 97 | | 0.319080 |
| 3 2 | 1 1 | 65 | | 0.572134 |
| 3 2 | 2 1 | 66 | | -0.319184 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.062692 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.062671 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9306
Printed all single excitations greater than 0.191201
Printed all double excitations greater than 0.058670
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.5382 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7971 %
Double Excitation Contribution : 9.2029 %
||T1||/||T2|| : 3.1410
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 96 | | 0.342395 |
| 2 3 | 2 1 | 97 | | 0.552625 |
| 3 2 | 1 1 | 65 | | 0.342560 |
| 3 2 | 2 1 | 66 | | 0.552896 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.024054 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.021813 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.041825 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | -0.012831 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | 0.029240 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.027266 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.021411 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.018504 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.036860 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | 0.025618 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.024185 |
| 4 1 1 1 | 13 37 4 3 | 61 149 | 57125 | -0.013798 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | -0.029541 |
| 4 1 1 1 | 12 38 1 3 | 12 150 | 57202 | 0.014045 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | -0.031076 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | 0.039809 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.060634 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.024717 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.045095 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | 0.038833 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | -0.018003 |
| 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | 0.014685 |
| 4 1 1 1 | 9 38 4 3 | 57 150 | 57247 | -0.014050 |
| 4 1 1 1 | 10 38 4 3 | 58 150 | 57248 | 0.012385 |
| 4 1 1 1 | 16 43 1 3 | 16 155 | 57836 | 0.012841 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | 0.012619 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | 0.018642 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | -0.024826 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | 65768 | 0.013087 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.017602 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | -0.018579 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.021406 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.018493 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.036838 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.025609 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.024174 |
| 4 1 1 1 | 15 52 2 4 | 31 220 | 66041 | -0.016918 |
| 4 1 1 1 | 2 52 3 4 | 34 220 | 66044 | 0.024153 |
| 4 1 1 1 | 4 52 3 4 | 36 220 | 66046 | 0.019467 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | -0.013783 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | 66048 | 0.030181 |
| 4 1 1 1 | 7 52 3 4 | 39 220 | 66049 | -0.013125 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | -0.036660 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | 66054 | 0.023740 |
| 4 1 1 1 | 13 52 3 4 | 45 220 | 66055 | 0.012929 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.027517 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | -0.029525 |
| 4 1 1 1 | 10 52 4 4 | 58 220 | 66068 | 0.014038 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.017994 |
| 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | 0.014678 |
| 4 1 1 1 | 8 53 1 4 | 8 221 | 66144 | -0.014043 |
| 4 1 1 1 | 9 53 1 4 | 9 221 | 66145 | 0.012379 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | 56892 | 0.015676 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | 0.012627 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | 0.018650 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | -0.024835 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | 56902 | 0.013091 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | -0.017610 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.018589 |
| 3 1 2 1 | 3 37 1 3 | 67 149 | 57131 | -0.017732 |
| 3 1 2 1 | 13 37 1 3 | 77 149 | 57141 | -0.015767 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | -0.027590 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | 0.035974 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.053591 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.022315 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.039905 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | 0.033947 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | -0.015679 |
| 3 1 2 1 | 22 38 1 3 | 86 150 | 57276 | 0.013163 |
| 3 1 2 1 | 24 38 1 3 | 88 150 | 57278 | -0.012503 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.024049 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.021800 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.041799 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | -0.012824 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.029230 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.027253 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.027580 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | 0.035958 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.053564 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.022304 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.039885 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | 0.033929 |
| 2 1 3 1 | 16 37 1 3 | 111 149 | 57175 | -0.016924 |
| 2 1 3 1 | 19 37 1 3 | 114 149 | 57178 | 0.024165 |
| 2 1 3 1 | 21 37 1 3 | 116 149 | 57180 | 0.019477 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | -0.013790 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | 57182 | 0.030197 |
| 2 1 3 1 | 24 37 1 3 | 119 149 | 57183 | -0.013132 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | -0.036679 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | 57188 | 0.023752 |
| 2 1 3 1 | 30 37 1 3 | 125 149 | 57189 | 0.012935 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.027531 |
| 2 1 3 1 | 16 42 1 3 | 111 154 | 57805 | 0.014282 |
| 2 1 3 1 | 20 42 1 3 | 115 154 | 57809 | -0.012354 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | 65758 | 0.015667 |
| 2 1 3 1 | 12 51 1 4 | 107 219 | 65991 | -0.013791 |
| 2 1 3 1 | 18 51 1 4 | 113 219 | 65997 | -0.017723 |
| 2 1 3 1 | 28 51 1 4 | 123 219 | 66007 | -0.015759 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.015671 |
| 2 1 3 1 | 6 52 1 4 | 101 220 | 66111 | 0.013156 |
| 2 1 3 1 | 8 52 1 4 | 103 220 | 66113 | -0.012497 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.031062 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | 0.039793 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.060603 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.024704 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.045073 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | 0.038813 |
| 4 2 1 2 | 15 1 2 1 | 31 225 | 66671 | 0.012838 |
| 4 2 1 2 | 14 1 4 1 | 62 225 | 66702 | 0.014278 |
| 3 2 2 2 | 2 1 1 1 | 66 225 | 66706 | -0.012351 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9599
Printed all single excitations greater than 0.190575
Printed all double excitations greater than 0.012135
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 149030
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 96
Start vector guessed from diagonal
... selected element no. 65
Start vector guessed from diagonal
... selected element no. 97
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2463793507 6.7043231742
2 0.2481068879 6.7513318530
3 0.3136623869 8.5351877231
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.115887535268527
@@ 4 2 -107.114159998057957
@@ 4 3 -107.048604499067537
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7043 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8675 %
Double Excitation Contribution (+/-): 0.9520 % / 2.1805 %
||T1||/||T2|| : 5.5609
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 96 | | 0.582065 |
| 2 3 | 2 1 | 97 | | -0.332773 |
| 3 2 | 1 1 | 65 | | 0.582091 |
| 3 2 | 2 1 | 66 | | -0.332788 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 35 2 3 | 27 147 | (-) 56839 | 0.007246 |
| 4 1 1 1 | 1 35 3 3 | 33 147 | (+) 56845 | -0.008361 |
| 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | 0.009319 |
| 4 1 1 1 | 11 35 3 3 | 43 147 | (-) 56855 | 0.008249 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.015963 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.018745 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.031620 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | 0.012015 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | -0.023586 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.020603 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.009293 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | -0.007663 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | (-) 56961 | 0.007436 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.014150 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.008613 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.016677 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.023791 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.027957 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | -0.008369 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | 0.010577 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | 0.019476 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | -0.020810 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.016975 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.018028 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.007529 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.008003 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | 0.008168 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | -0.008642 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.007489 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.009851 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.016083 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.007237 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.012927 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | 0.010386 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (+) 65760 | 0.009374 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | -0.010134 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | 0.007458 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | 0.014598 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | -0.015666 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | -0.017909 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | 0.019241 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | (+) 65768 | 0.011309 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | (-) 65768 | -0.012052 |
| 4 1 1 1 | 11 50 1 4 | 11 218 | (-) 65769 | -0.007099 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.013083 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.014227 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.014405 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.015326 |
| 4 1 1 1 | 8 50 2 4 | 24 218 | (-) 65782 | -0.007311 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.014150 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.016676 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.027956 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.010576 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.020809 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.018027 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.008003 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | (+) 66048 | -0.008138 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | 0.009006 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | 0.009294 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | -0.010095 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | (+) 66054 | -0.007122 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | (-) 66054 | 0.007603 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | 0.007214 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | -0.007869 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | 0.008167 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | -0.008642 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | (+) 56889 | -0.007846 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | (-) 56889 | 0.008879 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | (+) 56892 | 0.011574 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | (-) 56892 | -0.012657 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (+) 56894 | 0.009374 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | -0.010135 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.007458 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | 0.014598 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | -0.015667 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.017910 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.019242 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | (+) 56902 | 0.011310 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | (-) 56902 | -0.012053 |
| 3 1 2 1 | 27 35 1 3 | 91 147 | (-) 56903 | -0.007100 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.013084 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.014228 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.014405 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.015327 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.009062 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.010787 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.014253 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.010818 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.011516 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | (+) 57270 | -0.008526 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | 0.008934 |
| 3 1 2 1 | 9 49 1 4 | 73 217 | (-) 65705 | 0.007246 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | (+) 65711 | -0.008361 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | 0.009318 |
| 3 1 2 1 | 25 49 1 4 | 89 217 | (-) 65721 | 0.008249 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.015963 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.018744 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.031618 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.012014 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.023584 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.020602 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.009292 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.008613 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.009062 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | -0.014253 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.011515 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | 0.008934 |
| 2 1 3 1 | 9 35 1 3 | 104 147 | (-) 56916 | -0.007312 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | (+) 57182 | -0.008139 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | 0.009007 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.009295 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.010096 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | (+) 57188 | -0.007122 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | (-) 57188 | 0.007604 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | 0.007215 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | -0.007870 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | (+) 65755 | -0.007846 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | (-) 65755 | 0.008879 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | (+) 65758 | 0.011574 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | (-) 65758 | -0.012656 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | -0.007663 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | (-) 65858 | 0.007436 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | -0.007489 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.009851 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | -0.016082 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.007236 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.012926 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | 0.010385 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.023790 |
| 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | -0.010786 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.008368 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.019475 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.010817 |
| 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.016974 |
| 3 2 2 2 | 10 12 1 1 | 74 236 | (+) 68100 | 0.008525 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.007529 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.196843
Printed all double excitations greater than 0.007080
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7513 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7367 %
Double Excitation Contribution (+/-): 0.9801 % / 2.2832 %
||T1||/||T2|| : 5.4446
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 96 | | -0.588287 |
| 2 3 | 2 1 | 97 | | 0.328199 |
| 3 2 | 1 1 | 65 | | 0.588378 |
| 3 2 | 2 1 | 66 | | -0.328246 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 35 2 3 | 27 147 | (-) 56839 | 0.007340 |
| 4 1 1 1 | 1 35 3 3 | 33 147 | (+) 56845 | -0.008465 |
| 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | 0.009436 |
| 4 1 1 1 | 11 35 3 3 | 43 147 | (-) 56855 | 0.008352 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.018343 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.020113 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.032496 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | 0.012424 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | -0.023965 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.020889 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.009425 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | -0.007761 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | (-) 56961 | 0.007533 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.014668 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.008984 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.017202 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.024599 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.028515 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | -0.008644 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | 0.010778 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | 0.020022 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | -0.020995 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.017286 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.018210 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.007668 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.008075 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | 0.008079 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | -0.008547 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.009847 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.011022 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.016419 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.007468 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.012876 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | 0.010284 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (+) 65760 | -0.009509 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | 0.010272 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.007570 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | -0.014799 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | 0.015871 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | 0.018153 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | -0.019496 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | (+) 65768 | -0.011448 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | (-) 65768 | 0.012199 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.013252 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.014410 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.014584 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.015519 |
| 4 1 1 1 | 8 50 2 4 | 24 218 | (-) 65782 | 0.007402 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | -0.014667 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | 0.017200 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.028510 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.010776 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.020991 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | 0.018207 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.008074 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | (+) 66048 | 0.008077 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | -0.008922 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | -0.009206 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | 0.009987 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | (-) 66054 | -0.007529 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.007785 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | -0.008078 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | 0.008546 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | (+) 56889 | -0.007967 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | (-) 56889 | 0.009007 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | (+) 56892 | 0.011748 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | (-) 56892 | -0.012833 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (+) 56894 | 0.009510 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | -0.010274 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.007571 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | 0.014802 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | -0.015874 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.018156 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.019500 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | (+) 56902 | 0.011450 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | (-) 56902 | -0.012201 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.013254 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.014412 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.014586 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.015521 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.009474 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.011024 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.014301 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.011046 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.011302 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | (+) 57270 | -0.008473 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | 0.008771 |
| 3 1 2 1 | 9 49 1 4 | 73 217 | (-) 65705 | -0.007339 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | (+) 65711 | 0.008464 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | -0.009435 |
| 3 1 2 1 | 25 49 1 4 | 89 217 | (-) 65721 | -0.008351 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | -0.018342 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | 0.020111 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.032491 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.012422 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.023961 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | 0.020886 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.009424 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | 0.008983 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.009473 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.014299 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.011301 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | -0.008769 |
| 2 1 3 1 | 9 35 1 3 | 104 147 | (-) 56916 | -0.007402 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | (+) 57182 | -0.008077 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | 0.008922 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.009206 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.009988 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | (-) 57188 | 0.007530 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | -0.007786 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | (+) 65755 | 0.007967 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | (-) 65755 | -0.009007 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | (+) 65758 | -0.011747 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | (-) 65758 | 0.012832 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | 0.007760 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | (-) 65858 | -0.007532 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.009845 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.011020 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.016416 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.007467 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.012875 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | -0.010282 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.024595 |
| 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.011023 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.008641 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.020019 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.011045 |
| 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | 0.017283 |
| 3 2 2 2 | 10 12 1 1 | 74 236 | (+) 68100 | -0.008472 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | -0.007667 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.196710
Printed all double excitations greater than 0.007226
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.5352 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4486 %
Double Excitation Contribution (+/-): 1.1529 % / 2.3985 %
||T1||/||T2|| : 5.2113
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 96 | | 0.358058 |
| 2 3 | 2 1 | 97 | | 0.565739 |
| 3 2 | 1 1 | 65 | | 0.357807 |
| 3 2 | 2 1 | 66 | | 0.565340 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.011085 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.013767 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.022015 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | -0.015318 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.014226 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.009707 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.023785 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.012044 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.018737 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.019422 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | -0.008582 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | 0.012460 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | -0.013425 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.011692 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.012618 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | -0.014179 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | 0.015086 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | 0.017380 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | -0.017587 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.030713 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.011700 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.022984 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | -0.019849 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | 0.009158 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | 0.009369 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | -0.009775 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | -0.012143 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | 0.012991 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.008478 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.009217 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.009088 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.009730 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.009712 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.012053 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.019436 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.013435 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.012628 |
| 4 1 1 1 | 15 52 2 4 | 31 220 | (+) 66041 | -0.007711 |
| 4 1 1 1 | 15 52 2 4 | 31 220 | (-) 66041 | 0.008632 |
| 4 1 1 1 | 2 52 3 4 | 34 220 | (+) 66044 | 0.011254 |
| 4 1 1 1 | 2 52 3 4 | 34 220 | (-) 66044 | -0.012336 |
| 4 1 1 1 | 4 52 3 4 | 36 220 | (+) 66046 | 0.008820 |
| 4 1 1 1 | 4 52 3 4 | 36 220 | (-) 66046 | -0.009947 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | (+) 66048 | 0.014116 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | -0.015418 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | -0.017370 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | 0.018739 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | (+) 66054 | 0.011317 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | (-) 66054 | -0.012131 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | -0.012872 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.014067 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | -0.014190 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | 0.015098 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.009164 |
| 4 1 1 1 | 6 53 1 4 | 6 221 | (-) 66142 | -0.007544 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | (+) 56892 | 0.007861 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | (-) 56892 | -0.008212 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | 0.009363 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | -0.009769 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.012135 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.012982 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.008471 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.009210 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.009081 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.009722 |
| 3 1 2 1 | 3 37 1 3 | 67 149 | (+) 57131 | -0.008104 |
| 3 1 2 1 | 3 37 1 3 | 67 149 | (-) 57131 | 0.009056 |
| 3 1 2 1 | 13 37 1 3 | 77 149 | (-) 57141 | 0.008052 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | 0.015597 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | -0.015624 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | -0.024010 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.027112 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.010472 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.018769 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.020332 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | (+) 57270 | 0.016157 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | -0.017348 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | 0.007969 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.011091 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.013776 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.022031 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.015329 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.014238 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.023805 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | 0.015609 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.015639 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.027133 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.010479 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.020343 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | -0.017360 |
| 2 1 3 1 | 16 37 1 3 | 111 149 | (+) 57175 | -0.007706 |
| 2 1 3 1 | 16 37 1 3 | 111 149 | (-) 57175 | 0.008625 |
| 2 1 3 1 | 19 37 1 3 | 114 149 | (+) 57178 | 0.011245 |
| 2 1 3 1 | 19 37 1 3 | 114 149 | (-) 57178 | -0.012326 |
| 2 1 3 1 | 21 37 1 3 | 116 149 | (+) 57180 | 0.008814 |
| 2 1 3 1 | 21 37 1 3 | 116 149 | (-) 57180 | -0.009939 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | (+) 57182 | 0.014108 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | -0.015410 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | -0.017361 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | 0.018730 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | (+) 57188 | 0.011311 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | (-) 57188 | -0.012124 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | -0.012864 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.014058 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | (+) 65758 | 0.007867 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | (-) 65758 | -0.008218 |
| 2 1 3 1 | 18 51 1 4 | 113 219 | (+) 65997 | -0.008112 |
| 2 1 3 1 | 18 51 1 4 | 113 219 | (-) 65997 | 0.009065 |
| 2 1 3 1 | 28 51 1 4 | 123 219 | (-) 66007 | 0.008060 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.007975 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.017393 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.017604 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.030736 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.011708 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.022996 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | -0.019862 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.018750 |
| 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.024028 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.008588 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.012468 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.018781 |
| 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.011701 |
| 3 2 2 2 | 10 12 1 1 | 74 236 | (+) 68100 | -0.016169 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.196416
Printed all double excitations greater than 0.007538
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 286
Number of t2 amplitudes : 87654
Total number of amplitudes in ccsd : 87940
Iter. 1: Coupled cluster RSTAR energy : -107.3622668860033542
Iter. 1: Coupled cluster CCSD energy : -107.3498108880176716
Iter. 2: Coupled cluster CCSD energy : -107.3539497641432803
Iter. 3: Coupled cluster CCSD energy : -107.3564630600187400
Iter. 4: Coupled cluster CCSD energy : -107.3562303283188442
Iter. 5: Coupled cluster CCSD energy : -107.3561099996232571
Iter. 6: Coupled cluster CCSD energy : -107.3560829941923913
Iter. 7: Coupled cluster CCSD energy : -107.3560719911140779
Iter. 8: Coupled cluster CCSD energy : -107.3560658019218295
Iter. 9: Coupled cluster CCSD energy : -107.3560667147758920
Iter. 10: Coupled cluster CCSD energy : -107.3560667652200635
Iter. 11: Coupled cluster CCSD energy : -107.3560669473832831
Iter. 12: Coupled cluster CCSD energy : -107.3560670047643555
Iter. 13: Coupled cluster CCSD energy : -107.3560669676513726
Iter. 14: Coupled cluster CCSD energy : -107.3560669315347411
Iter. 15: Coupled cluster CCSD energy : -107.3560669242457806
CCSD energy converged to within 0.10D-07 is -107.356066924246
Final 2-norm of the CC vector function: 1.95142380D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9824892127
Total RSTAR energy: -107.3622668860
Total CCSD energy: -107.3560669242
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 87940
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2421937322 6.5904267014
2 0.2834102673 7.7119856722
3 0.2977001979 8.1008344655
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.113873191999588
@@ 1 2 -107.072656656957548
@@ 1 3 -107.058366726306446
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5904 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1359 %
Double Excitation Contribution : 4.8641 %
||T1||/||T2|| : 4.4225
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | 0.836578 |
| 1 1 | 2 4 | 170 | | 0.426433 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 11 1 4 4 | 179 169 | 16100 | -0.048825 |
| 1 1 1 1 | 18 1 4 4 | 186 169 | 17374 | -0.046768 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | 25820 | -0.045584 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | 33322 | -0.045584 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9436
Printed all single excitations greater than 0.195075
Printed all double excitations greater than 0.044109
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7120 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0647 %
Double Excitation Contribution : 4.9353 %
||T1||/||T2|| : 4.3889
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 225 | | 0.543716 |
| 2 2 | 2 1 | 226 | | -0.358872 |
| 3 3 | 1 1 | 256 | | -0.543716 |
| 3 3 | 2 1 | 257 | | 0.358872 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 7 1 3 | 225 119 | 25319 | -0.010877 |
| 2 1 2 1 | 1 8 1 3 | 225 120 | 25320 | -0.008952 |
| 2 1 2 1 | 1 13 1 3 | 225 125 | 25325 | -0.014528 |
| 2 1 2 1 | 2 13 1 3 | 226 125 | 25550 | 0.009411 |
| 2 1 2 1 | 1 23 1 3 | 225 135 | 25335 | -0.013005 |
| 2 1 2 1 | 1 4 1 4 | 225 172 | 25372 | 0.013170 |
| 2 1 2 1 | 2 4 1 4 | 226 172 | 25597 | -0.009157 |
| 2 1 2 1 | 1 6 1 4 | 225 174 | 25374 | 0.011001 |
| 2 1 2 1 | 1 8 1 4 | 225 176 | 25376 | 0.018865 |
| 2 1 2 1 | 2 8 1 4 | 226 176 | 25601 | -0.013411 |
| 2 1 2 1 | 1 11 1 4 | 225 179 | 25379 | -0.024646 |
| 2 1 2 1 | 2 11 1 4 | 226 179 | 25604 | 0.015977 |
| 2 1 2 1 | 1 14 1 4 | 225 182 | 25382 | 0.016505 |
| 2 1 2 1 | 2 14 1 4 | 226 182 | 25607 | -0.012622 |
| 2 1 2 1 | 1 15 1 4 | 225 183 | 25383 | 0.009708 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | 25384 | -0.019878 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | 25609 | 0.013209 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | 25386 | -0.022633 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | 25611 | 0.015489 |
| 2 1 2 1 | 1 28 1 4 | 225 196 | 25396 | 0.011484 |
| 3 1 3 1 | 1 7 1 3 | 256 119 | 32759 | 0.010877 |
| 3 1 3 1 | 1 8 1 3 | 256 120 | 32760 | 0.008952 |
| 3 1 3 1 | 1 13 1 3 | 256 125 | 32765 | 0.014528 |
| 3 1 3 1 | 2 13 1 3 | 257 125 | 33021 | -0.009411 |
| 3 1 3 1 | 1 23 1 3 | 256 135 | 32775 | 0.013005 |
| 3 1 3 1 | 1 4 1 4 | 256 172 | 32812 | -0.013170 |
| 3 1 3 1 | 2 4 1 4 | 257 172 | 33068 | 0.009157 |
| 3 1 3 1 | 1 6 1 4 | 256 174 | 32814 | -0.011001 |
| 3 1 3 1 | 1 8 1 4 | 256 176 | 32816 | -0.018865 |
| 3 1 3 1 | 2 8 1 4 | 257 176 | 33072 | 0.013411 |
| 3 1 3 1 | 1 11 1 4 | 256 179 | 32819 | 0.024646 |
| 3 1 3 1 | 2 11 1 4 | 257 179 | 33075 | -0.015977 |
| 3 1 3 1 | 1 14 1 4 | 256 182 | 32822 | -0.016505 |
| 3 1 3 1 | 2 14 1 4 | 257 182 | 33078 | 0.012622 |
| 3 1 3 1 | 1 15 1 4 | 256 183 | 32823 | -0.009708 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | 32824 | 0.019878 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | 33080 | -0.013209 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | 32826 | 0.022633 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | 33082 | -0.015489 |
| 3 1 3 1 | 1 28 1 4 | 256 196 | 32836 | -0.011484 |
| 2 2 2 2 | 1 1 1 1 | 225 225 | 25425 | -0.016614 |
| 2 2 2 2 | 2 1 1 1 | 226 225 | 25650 | 0.031664 |
| 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | -0.043729 |
| 2 2 2 2 | 4 1 1 1 | 228 225 | 26103 | -0.018806 |
| 2 2 2 2 | 7 1 1 1 | 231 225 | 26790 | 0.037507 |
| 2 2 2 2 | 9 1 1 1 | 233 225 | 27253 | 0.033749 |
| 2 2 2 2 | 10 1 1 1 | 234 225 | 27486 | -0.016275 |
| 2 2 2 2 | 13 1 1 1 | 237 225 | 28191 | -0.011295 |
| 2 2 2 2 | 15 1 1 1 | 239 225 | 28666 | 0.014354 |
| 2 2 2 2 | 17 1 1 1 | 241 225 | 29145 | -0.013601 |
| 2 2 2 2 | 18 1 1 1 | 242 225 | 29386 | 0.011792 |
| 2 2 2 2 | 2 2 1 1 | 226 226 | 25651 | -0.014180 |
| 2 2 2 2 | 3 2 1 1 | 227 226 | 25877 | 0.031927 |
| 2 2 2 2 | 4 2 1 1 | 228 226 | 26104 | 0.016010 |
| 2 2 2 2 | 7 2 1 1 | 231 226 | 26791 | -0.026045 |
| 2 2 2 2 | 9 2 1 1 | 233 226 | 27254 | -0.020883 |
| 2 2 2 2 | 10 2 1 1 | 234 226 | 27487 | 0.011503 |
| 2 2 2 2 | 15 2 1 1 | 239 226 | 28667 | -0.010176 |
| 2 2 2 2 | 3 3 1 1 | 227 227 | 25878 | -0.013058 |
| 2 2 2 2 | 4 3 1 1 | 228 227 | 26105 | -0.012600 |
| 2 2 2 2 | 7 3 1 1 | 231 227 | 26792 | 0.015395 |
| 2 2 2 2 | 9 3 1 1 | 233 227 | 27255 | 0.011041 |
| 2 2 2 2 | 7 4 1 1 | 231 228 | 26793 | 0.009400 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | 33378 | -0.025933 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | 33636 | -0.009463 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | 34416 | 0.027048 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | 34941 | 0.025508 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | 35205 | -0.011747 |
| 3 2 3 2 | 15 1 1 1 | 270 225 | 36540 | 0.010714 |
| 3 2 3 2 | 17 1 1 1 | 272 225 | 37081 | -0.010223 |
| 3 2 3 2 | 18 1 1 1 | 273 225 | 37353 | 0.009428 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | 33379 | 0.014245 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | 34417 | -0.017526 |
| 3 2 3 2 | 9 2 1 1 | 264 226 | 34942 | -0.015286 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | 32867 | 0.025933 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | 33123 | -0.014245 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | 32868 | 0.009463 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | 32871 | -0.027048 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | 33127 | 0.017526 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | 32873 | -0.025508 |
| 3 2 3 2 | 2 9 1 1 | 257 233 | 33129 | 0.015286 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | 32874 | 0.011747 |
| 3 2 3 2 | 1 15 1 1 | 256 239 | 32879 | -0.010714 |
| 3 2 3 2 | 1 17 1 1 | 256 241 | 32881 | 0.010223 |
| 3 2 3 2 | 1 18 1 1 | 256 242 | 32882 | -0.009428 |
| 3 3 3 3 | 1 1 1 1 | 256 256 | 32896 | 0.016614 |
| 3 3 3 3 | 2 1 1 1 | 257 256 | 33152 | -0.031664 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | 0.043729 |
| 3 3 3 3 | 4 1 1 1 | 259 256 | 33667 | 0.018806 |
| 3 3 3 3 | 7 1 1 1 | 262 256 | 34447 | -0.037507 |
| 3 3 3 3 | 9 1 1 1 | 264 256 | 34972 | -0.033749 |
| 3 3 3 3 | 10 1 1 1 | 265 256 | 35236 | 0.016275 |
| 3 3 3 3 | 13 1 1 1 | 268 256 | 36034 | 0.011295 |
| 3 3 3 3 | 15 1 1 1 | 270 256 | 36571 | -0.014354 |
| 3 3 3 3 | 17 1 1 1 | 272 256 | 37112 | 0.013601 |
| 3 3 3 3 | 18 1 1 1 | 273 256 | 37384 | -0.011792 |
| 3 3 3 3 | 2 2 1 1 | 257 257 | 33153 | 0.014180 |
| 3 3 3 3 | 3 2 1 1 | 258 257 | 33410 | -0.031927 |
| 3 3 3 3 | 4 2 1 1 | 259 257 | 33668 | -0.016010 |
| 3 3 3 3 | 7 2 1 1 | 262 257 | 34448 | 0.026045 |
| 3 3 3 3 | 9 2 1 1 | 264 257 | 34973 | 0.020883 |
| 3 3 3 3 | 10 2 1 1 | 265 257 | 35237 | -0.011503 |
| 3 3 3 3 | 15 2 1 1 | 270 257 | 36572 | 0.010176 |
| 3 3 3 3 | 3 3 1 1 | 258 258 | 33411 | 0.013058 |
| 3 3 3 3 | 4 3 1 1 | 259 258 | 33669 | 0.012600 |
| 3 3 3 3 | 7 3 1 1 | 262 258 | 34449 | -0.015395 |
| 3 3 3 3 | 9 3 1 1 | 264 258 | 34974 | -0.011041 |
| 3 3 3 3 | 7 4 1 1 | 262 259 | 34450 | -0.009400 |
| 1 2 2 1 | 29 1 1 3 | 153 63 | 52732 | -0.011012 |
| 4 2 3 1 | 9 1 1 3 | 189 63 | 58870 | 0.011061 |
| 4 3 2 1 | 9 1 1 3 | 133 63 | 69188 | -0.011061 |
| 1 3 3 1 | 29 1 1 3 | 169 63 | 74606 | -0.011012 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9413
Printed all single excitations greater than 0.195002
Printed all double excitations greater than 0.008886
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1008 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9329 %
Double Excitation Contribution : 5.0671 %
||T1||/||T2|| : 4.3284
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 225 | | 0.589261 |
| 2 2 | 2 1 | 226 | | -0.321223 |
| 3 3 | 1 1 | 256 | | 0.589261 |
| 3 3 | 2 1 | 257 | | -0.321223 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 7 1 3 | 225 119 | 25319 | -0.011587 |
| 2 1 2 1 | 1 8 1 3 | 225 120 | 25320 | -0.009621 |
| 2 1 2 1 | 1 13 1 3 | 225 125 | 25325 | -0.015504 |
| 2 1 2 1 | 1 14 1 3 | 225 126 | 25326 | -0.009452 |
| 2 1 2 1 | 1 23 1 3 | 225 135 | 25335 | -0.013961 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | 25369 | -0.009842 |
| 2 1 2 1 | 1 4 1 4 | 225 172 | 25372 | 0.012966 |
| 2 1 2 1 | 1 6 1 4 | 225 174 | 25374 | 0.011241 |
| 2 1 2 1 | 1 8 1 4 | 225 176 | 25376 | 0.019167 |
| 2 1 2 1 | 2 8 1 4 | 226 176 | 25601 | -0.010486 |
| 2 1 2 1 | 1 11 1 4 | 225 179 | 25379 | -0.025722 |
| 2 1 2 1 | 2 11 1 4 | 226 179 | 25604 | 0.013023 |
| 2 1 2 1 | 1 14 1 4 | 225 182 | 25382 | 0.017023 |
| 2 1 2 1 | 2 14 1 4 | 226 182 | 25607 | -0.010346 |
| 2 1 2 1 | 1 15 1 4 | 225 183 | 25383 | 0.010606 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | 25384 | -0.021042 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | 25609 | 0.011152 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | 25386 | -0.023991 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | 25611 | 0.013182 |
| 2 1 2 1 | 1 28 1 4 | 225 196 | 25396 | 0.012339 |
| 2 1 2 1 | 1 30 1 4 | 225 198 | 25398 | 0.009340 |
| 3 1 3 1 | 1 7 1 3 | 256 119 | 32759 | -0.011587 |
| 3 1 3 1 | 1 8 1 3 | 256 120 | 32760 | -0.009621 |
| 3 1 3 1 | 1 13 1 3 | 256 125 | 32765 | -0.015504 |
| 3 1 3 1 | 1 14 1 3 | 256 126 | 32766 | -0.009452 |
| 3 1 3 1 | 1 23 1 3 | 256 135 | 32775 | -0.013961 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | 32809 | -0.009842 |
| 3 1 3 1 | 1 4 1 4 | 256 172 | 32812 | 0.012966 |
| 3 1 3 1 | 1 6 1 4 | 256 174 | 32814 | 0.011241 |
| 3 1 3 1 | 1 8 1 4 | 256 176 | 32816 | 0.019167 |
| 3 1 3 1 | 2 8 1 4 | 257 176 | 33072 | -0.010486 |
| 3 1 3 1 | 1 11 1 4 | 256 179 | 32819 | -0.025722 |
| 3 1 3 1 | 2 11 1 4 | 257 179 | 33075 | 0.013023 |
| 3 1 3 1 | 1 14 1 4 | 256 182 | 32822 | 0.017023 |
| 3 1 3 1 | 2 14 1 4 | 257 182 | 33078 | -0.010346 |
| 3 1 3 1 | 1 15 1 4 | 256 183 | 32823 | 0.010606 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | 32824 | -0.021042 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | 33080 | 0.011152 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | 32826 | -0.023991 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | 33082 | 0.013182 |
| 3 1 3 1 | 1 28 1 4 | 256 196 | 32836 | 0.012339 |
| 3 1 3 1 | 1 30 1 4 | 256 198 | 32838 | 0.009340 |
| 2 2 2 2 | 1 1 1 1 | 225 225 | 25425 | -0.017850 |
| 2 2 2 2 | 2 1 1 1 | 226 225 | 25650 | 0.031859 |
| 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | -0.043986 |
| 2 2 2 2 | 4 1 1 1 | 228 225 | 26103 | -0.018718 |
| 2 2 2 2 | 7 1 1 1 | 231 225 | 26790 | 0.038896 |
| 2 2 2 2 | 9 1 1 1 | 233 225 | 27253 | 0.036041 |
| 2 2 2 2 | 10 1 1 1 | 234 225 | 27486 | -0.017136 |
| 2 2 2 2 | 13 1 1 1 | 237 225 | 28191 | -0.012030 |
| 2 2 2 2 | 15 1 1 1 | 239 225 | 28666 | 0.015228 |
| 2 2 2 2 | 17 1 1 1 | 241 225 | 29145 | -0.014831 |
| 2 2 2 2 | 18 1 1 1 | 242 225 | 29386 | 0.012808 |
| 2 2 2 2 | 2 2 1 1 | 226 226 | 25651 | -0.012528 |
| 2 2 2 2 | 3 2 1 1 | 227 226 | 25877 | 0.025688 |
| 2 2 2 2 | 4 2 1 1 | 228 226 | 26104 | 0.013192 |
| 2 2 2 2 | 7 2 1 1 | 231 226 | 26791 | -0.021477 |
| 2 2 2 2 | 9 2 1 1 | 233 226 | 27254 | -0.017924 |
| 2 2 2 2 | 10 2 1 1 | 234 226 | 27487 | 0.009752 |
| 3 2 3 2 | 1 1 1 1 | 256 225 | 32865 | -0.028944 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | 33121 | 0.025568 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | 33378 | -0.034661 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | 33636 | -0.014658 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | 34416 | 0.029794 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | 34941 | 0.027493 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | 35205 | -0.012681 |
| 3 2 3 2 | 15 1 1 1 | 270 225 | 36540 | 0.011315 |
| 3 2 3 2 | 17 1 1 1 | 272 225 | 37081 | -0.011134 |
| 3 2 3 2 | 18 1 1 1 | 273 225 | 37353 | 0.010102 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | 32866 | 0.025568 |
| 3 2 3 2 | 2 2 1 1 | 257 226 | 33122 | -0.020054 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | 33379 | 0.019748 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | 33637 | 0.010480 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | 34417 | -0.016209 |
| 3 2 3 2 | 9 2 1 1 | 264 226 | 34942 | -0.013213 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | 32867 | -0.034661 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | 33123 | 0.019748 |
| 3 2 3 2 | 3 3 1 1 | 258 227 | 33380 | -0.009794 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | 32868 | -0.014658 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | 33124 | 0.010480 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | 32871 | 0.029794 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | 33127 | -0.016209 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | 32873 | 0.027493 |
| 3 2 3 2 | 2 9 1 1 | 257 233 | 33129 | -0.013213 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | 32874 | -0.012681 |
| 3 2 3 2 | 1 15 1 1 | 256 239 | 32879 | 0.011315 |
| 3 2 3 2 | 1 17 1 1 | 256 241 | 32881 | -0.011134 |
| 3 2 3 2 | 1 18 1 1 | 256 242 | 32882 | 0.010102 |
| 3 3 3 3 | 1 1 1 1 | 256 256 | 32896 | -0.017850 |
| 3 3 3 3 | 2 1 1 1 | 257 256 | 33152 | 0.031859 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | -0.043986 |
| 3 3 3 3 | 4 1 1 1 | 259 256 | 33667 | -0.018718 |
| 3 3 3 3 | 7 1 1 1 | 262 256 | 34447 | 0.038896 |
| 3 3 3 3 | 9 1 1 1 | 264 256 | 34972 | 0.036041 |
| 3 3 3 3 | 10 1 1 1 | 265 256 | 35236 | -0.017136 |
| 3 3 3 3 | 13 1 1 1 | 268 256 | 36034 | -0.012030 |
| 3 3 3 3 | 15 1 1 1 | 270 256 | 36571 | 0.015228 |
| 3 3 3 3 | 17 1 1 1 | 272 256 | 37112 | -0.014831 |
| 3 3 3 3 | 18 1 1 1 | 273 256 | 37384 | 0.012808 |
| 3 3 3 3 | 2 2 1 1 | 257 257 | 33153 | -0.012528 |
| 3 3 3 3 | 3 2 1 1 | 258 257 | 33410 | 0.025688 |
| 3 3 3 3 | 4 2 1 1 | 259 257 | 33668 | 0.013192 |
| 3 3 3 3 | 7 2 1 1 | 262 257 | 34448 | -0.021477 |
| 3 3 3 3 | 9 2 1 1 | 264 257 | 34973 | -0.017924 |
| 3 3 3 3 | 10 2 1 1 | 265 257 | 35237 | 0.009752 |
| 1 2 2 1 | 29 1 1 3 | 153 63 | 52732 | -0.011883 |
| 4 2 3 1 | 9 1 1 3 | 189 63 | 58870 | 0.011883 |
| 4 3 2 1 | 9 1 1 3 | 133 63 | 69188 | 0.011883 |
| 1 3 3 1 | 29 1 1 3 | 169 63 | 74606 | 0.011883 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.194867
Printed all double excitations greater than 0.009004
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 175594
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2383360643 6.4854542176
2 0.2759686322 7.5094884810
3 0.2807477957 7.6395361346
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.117730859914801
@@ 1 2 -107.080098292033071
@@ 1 3 -107.075319128556956
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4855 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3464 %
Double Excitation Contribution (+/-): 0.4779 % / 1.1757 %
||T1||/||T2|| : 7.7119
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | 0.830810 |
| 1 1 | 2 4 | 170 | | 0.438165 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 7 1 4 3 | 175 113 | (+) 15338 | 0.005606 |
| 1 1 1 1 | 13 1 4 3 | 181 113 | (+) 16403 | 0.007095 |
| 1 1 1 1 | 14 1 4 3 | 182 113 | (+) 16584 | 0.006145 |
| 1 1 1 1 | 23 1 4 3 | 191 113 | (+) 18258 | 0.006722 |
| 1 1 1 1 | 30 1 4 3 | 198 113 | (-) 19616 | -0.005666 |
| 1 1 1 1 | 31 1 4 3 | 199 113 | (-) 19814 | -0.005646 |
| 1 1 1 1 | 1 7 4 3 | 169 119 | (-) 14315 | 0.008255 |
| 1 1 1 1 | 1 8 4 3 | 169 120 | (-) 14316 | 0.006610 |
| 1 1 1 1 | 1 13 4 3 | 169 125 | (-) 14321 | 0.011477 |
| 1 1 1 1 | 2 13 4 3 | 170 125 | (-) 14490 | 0.005994 |
| 1 1 1 1 | 1 14 4 3 | 169 126 | (-) 14322 | 0.005556 |
| 1 1 1 1 | 1 23 4 3 | 169 135 | (-) 14331 | 0.009984 |
| 1 1 1 1 | 2 23 4 3 | 170 135 | (-) 14500 | 0.005268 |
| 1 1 1 1 | 1 31 4 3 | 169 143 | (-) 14339 | 0.007640 |
| 1 1 1 1 | 4 1 4 4 | 172 169 | (-) 14875 | 0.010966 |
| 1 1 1 1 | 6 1 4 4 | 174 169 | (-) 15220 | 0.008836 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | -0.007602 |
| 1 1 1 1 | 8 1 4 4 | 176 169 | (-) 15569 | 0.017816 |
| 1 1 1 1 | 9 1 4 4 | 177 169 | (-) 15745 | -0.008016 |
| 1 1 1 1 | 11 1 4 4 | 179 169 | (-) 16100 | -0.023499 |
| 1 1 1 1 | 14 1 4 4 | 182 169 | (-) 16640 | 0.016674 |
| 1 1 1 1 | 15 1 4 4 | 183 169 | (-) 16822 | 0.008529 |
| 1 1 1 1 | 16 1 4 4 | 184 169 | (-) 17005 | -0.019102 |
| 1 1 1 1 | 18 1 4 4 | 186 169 | (-) 17374 | -0.023189 |
| 1 1 1 1 | 28 1 4 4 | 196 169 | (-) 19279 | 0.012375 |
| 1 1 1 1 | 30 1 4 4 | 198 169 | (-) 19672 | 0.006141 |
| 1 1 1 1 | 33 1 4 4 | 201 169 | (-) 20269 | 0.005977 |
| 1 1 1 1 | 4 2 4 4 | 172 170 | (-) 14876 | 0.005470 |
| 1 1 1 1 | 8 2 4 4 | 176 170 | (-) 15570 | 0.009476 |
| 1 1 1 1 | 11 2 4 4 | 179 170 | (-) 16101 | -0.012135 |
| 1 1 1 1 | 14 2 4 4 | 182 170 | (-) 16641 | 0.009279 |
| 1 1 1 1 | 16 2 4 4 | 184 170 | (-) 17006 | -0.010035 |
| 1 1 1 1 | 18 2 4 4 | 186 170 | (-) 17375 | -0.012415 |
| 1 1 1 1 | 28 2 4 4 | 196 170 | (-) 19280 | 0.006670 |
| 1 1 1 1 | 18 6 4 4 | 186 174 | (-) 17379 | 0.005470 |
| 2 1 2 1 | 17 1 1 3 | 241 113 | (-) 29033 | 0.006299 |
| 2 1 2 1 | 23 1 1 3 | 247 113 | (-) 30494 | -0.005187 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (+) 25369 | -0.008927 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | -0.010048 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | (+) 25594 | 0.011121 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | 0.012714 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | -0.019559 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | -0.022756 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | (+) 26047 | -0.008459 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | (-) 26047 | -0.009714 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | (+) 26734 | 0.018123 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | (-) 26734 | 0.021819 |
| 2 1 2 1 | 8 1 1 4 | 232 169 | (-) 26965 | 0.005167 |
| 2 1 2 1 | 9 1 1 4 | 233 169 | (+) 27197 | 0.015483 |
| 2 1 2 1 | 9 1 1 4 | 233 169 | (-) 27197 | 0.018904 |
| 2 1 2 1 | 10 1 1 4 | 234 169 | (+) 27430 | -0.007732 |
| 2 1 2 1 | 10 1 1 4 | 234 169 | (-) 27430 | -0.008945 |
| 2 1 2 1 | 13 1 1 4 | 237 169 | (+) 28135 | -0.005261 |
| 2 1 2 1 | 13 1 1 4 | 237 169 | (-) 28135 | -0.006002 |
| 2 1 2 1 | 15 1 1 4 | 239 169 | (+) 28610 | 0.007131 |
| 2 1 2 1 | 15 1 1 4 | 239 169 | (-) 28610 | 0.008804 |
| 2 1 2 1 | 17 1 1 4 | 241 169 | (+) 29089 | -0.005955 |
| 2 1 2 1 | 17 1 1 4 | 241 169 | (-) 29089 | -0.006614 |
| 2 1 2 1 | 18 1 1 4 | 242 169 | (+) 29330 | 0.006308 |
| 2 1 2 1 | 18 1 1 4 | 242 169 | (-) 29330 | 0.008459 |
| 2 1 2 1 | 1 2 1 4 | 225 170 | (-) 25370 | -0.005198 |
| 2 1 2 1 | 2 2 1 4 | 226 170 | (+) 25595 | 0.005710 |
| 2 1 2 1 | 2 2 1 4 | 226 170 | (-) 25595 | 0.006745 |
| 2 1 2 1 | 3 2 1 4 | 227 170 | (+) 25821 | -0.009937 |
| 2 1 2 1 | 3 2 1 4 | 227 170 | (-) 25821 | -0.011816 |
| 2 1 2 1 | 4 2 1 4 | 228 170 | (-) 26048 | -0.005404 |
| 2 1 2 1 | 7 2 1 4 | 231 170 | (+) 26735 | 0.009571 |
| 2 1 2 1 | 7 2 1 4 | 231 170 | (-) 26735 | 0.011627 |
| 2 1 2 1 | 9 2 1 4 | 233 170 | (+) 27198 | 0.007681 |
| 2 1 2 1 | 9 2 1 4 | 233 170 | (-) 27198 | 0.009549 |
| 3 1 3 1 | 17 1 1 3 | 272 113 | (-) 36969 | 0.006299 |
| 3 1 3 1 | 23 1 1 3 | 278 113 | (-) 38616 | -0.005187 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (+) 32809 | -0.008927 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | -0.010048 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | (+) 33065 | 0.011121 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | 0.012714 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | -0.019559 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | -0.022756 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | (+) 33580 | -0.008459 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | (-) 33580 | -0.009714 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | (+) 34360 | 0.018123 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | (-) 34360 | 0.021819 |
| 3 1 3 1 | 8 1 1 4 | 263 169 | (-) 34622 | 0.005167 |
| 3 1 3 1 | 9 1 1 4 | 264 169 | (+) 34885 | 0.015483 |
| 3 1 3 1 | 9 1 1 4 | 264 169 | (-) 34885 | 0.018904 |
| 3 1 3 1 | 10 1 1 4 | 265 169 | (+) 35149 | -0.007732 |
| 3 1 3 1 | 10 1 1 4 | 265 169 | (-) 35149 | -0.008945 |
| 3 1 3 1 | 13 1 1 4 | 268 169 | (+) 35947 | -0.005261 |
| 3 1 3 1 | 13 1 1 4 | 268 169 | (-) 35947 | -0.006002 |
| 3 1 3 1 | 15 1 1 4 | 270 169 | (+) 36484 | 0.007131 |
| 3 1 3 1 | 15 1 1 4 | 270 169 | (-) 36484 | 0.008804 |
| 3 1 3 1 | 17 1 1 4 | 272 169 | (+) 37025 | -0.005955 |
| 3 1 3 1 | 17 1 1 4 | 272 169 | (-) 37025 | -0.006614 |
| 3 1 3 1 | 18 1 1 4 | 273 169 | (+) 37297 | 0.006308 |
| 3 1 3 1 | 18 1 1 4 | 273 169 | (-) 37297 | 0.008459 |
| 3 1 3 1 | 1 2 1 4 | 256 170 | (-) 32810 | -0.005198 |
| 3 1 3 1 | 2 2 1 4 | 257 170 | (+) 33066 | 0.005710 |
| 3 1 3 1 | 2 2 1 4 | 257 170 | (-) 33066 | 0.006745 |
| 3 1 3 1 | 3 2 1 4 | 258 170 | (+) 33323 | -0.009937 |
| 3 1 3 1 | 3 2 1 4 | 258 170 | (-) 33323 | -0.011816 |
| 3 1 3 1 | 4 2 1 4 | 259 170 | (-) 33581 | -0.005404 |
| 3 1 3 1 | 7 2 1 4 | 262 170 | (+) 34361 | 0.009571 |
| 3 1 3 1 | 7 2 1 4 | 262 170 | (-) 34361 | 0.011627 |
| 3 1 3 1 | 9 2 1 4 | 264 170 | (+) 34886 | 0.007681 |
| 3 1 3 1 | 9 2 1 4 | 264 170 | (-) 34886 | 0.009549 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9460
Printed all single excitations greater than 0.198339
Printed all double excitations greater than 0.005144
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5095 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4862 %
Double Excitation Contribution (+/-): 0.5280 % / 0.9858 %
||T1||/||T2|| : 8.0658
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 225 | | 0.525144 |
| 2 2 | 2 1 | 226 | | -0.369031 |
| 2 2 | 3 1 | 227 | | 0.224462 |
| 3 3 | 1 1 | 256 | | 0.525144 |
| 3 3 | 2 1 | 257 | | -0.369031 |
| 3 3 | 3 1 | 258 | | 0.224462 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 7 1 3 | 225 119 | (-) 25319 | 0.005083 |
| 2 1 2 1 | 1 13 1 3 | 225 125 | (+) 25325 | -0.005286 |
| 2 1 2 1 | 1 13 1 3 | 225 125 | (-) 25325 | 0.006896 |
| 2 1 2 1 | 1 23 1 3 | 225 135 | (-) 25335 | 0.006233 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | 0.004972 |
| 2 1 2 1 | 1 4 1 4 | 225 172 | (+) 25372 | 0.005652 |
| 2 1 2 1 | 1 4 1 4 | 225 172 | (-) 25372 | -0.006293 |
| 2 1 2 1 | 1 6 1 4 | 225 174 | (-) 25374 | -0.005382 |
| 2 1 2 1 | 1 8 1 4 | 225 176 | (+) 25376 | 0.008096 |
| 2 1 2 1 | 1 8 1 4 | 225 176 | (-) 25376 | -0.009006 |
| 2 1 2 1 | 2 8 1 4 | 226 176 | (+) 25601 | -0.006128 |
| 2 1 2 1 | 2 8 1 4 | 226 176 | (-) 25601 | 0.006753 |
| 2 1 2 1 | 1 11 1 4 | 225 179 | (+) 25379 | -0.010248 |
| 2 1 2 1 | 1 11 1 4 | 225 179 | (-) 25379 | 0.011828 |
| 2 1 2 1 | 2 11 1 4 | 226 179 | (+) 25604 | 0.007066 |
| 2 1 2 1 | 2 11 1 4 | 226 179 | (-) 25604 | -0.008148 |
| 2 1 2 1 | 1 14 1 4 | 225 182 | (+) 25382 | 0.006953 |
| 2 1 2 1 | 1 14 1 4 | 225 182 | (-) 25382 | -0.007939 |
| 2 1 2 1 | 2 14 1 4 | 226 182 | (+) 25607 | -0.005816 |
| 2 1 2 1 | 2 14 1 4 | 226 182 | (-) 25607 | 0.006414 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | -0.007998 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | 0.009574 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | 0.005716 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | -0.006769 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | -0.009204 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | 0.010917 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | (+) 25611 | 0.006826 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | (-) 25611 | -0.007944 |
| 2 1 2 1 | 1 28 1 4 | 225 196 | (-) 25396 | -0.005565 |
| 3 1 3 1 | 1 7 1 3 | 256 119 | (-) 32759 | 0.005083 |
| 3 1 3 1 | 1 13 1 3 | 256 125 | (+) 32765 | -0.005286 |
| 3 1 3 1 | 1 13 1 3 | 256 125 | (-) 32765 | 0.006896 |
| 3 1 3 1 | 1 23 1 3 | 256 135 | (-) 32775 | 0.006233 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | 0.004972 |
| 3 1 3 1 | 1 4 1 4 | 256 172 | (+) 32812 | 0.005652 |
| 3 1 3 1 | 1 4 1 4 | 256 172 | (-) 32812 | -0.006293 |
| 3 1 3 1 | 1 6 1 4 | 256 174 | (-) 32814 | -0.005382 |
| 3 1 3 1 | 1 8 1 4 | 256 176 | (+) 32816 | 0.008096 |
| 3 1 3 1 | 1 8 1 4 | 256 176 | (-) 32816 | -0.009006 |
| 3 1 3 1 | 2 8 1 4 | 257 176 | (+) 33072 | -0.006128 |
| 3 1 3 1 | 2 8 1 4 | 257 176 | (-) 33072 | 0.006753 |
| 3 1 3 1 | 1 11 1 4 | 256 179 | (+) 32819 | -0.010248 |
| 3 1 3 1 | 1 11 1 4 | 256 179 | (-) 32819 | 0.011828 |
| 3 1 3 1 | 2 11 1 4 | 257 179 | (+) 33075 | 0.007066 |
| 3 1 3 1 | 2 11 1 4 | 257 179 | (-) 33075 | -0.008148 |
| 3 1 3 1 | 1 14 1 4 | 256 182 | (+) 32822 | 0.006953 |
| 3 1 3 1 | 1 14 1 4 | 256 182 | (-) 32822 | -0.007939 |
| 3 1 3 1 | 2 14 1 4 | 257 182 | (+) 33078 | -0.005816 |
| 3 1 3 1 | 2 14 1 4 | 257 182 | (-) 33078 | 0.006414 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | -0.007998 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | 0.009574 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | 0.005716 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | -0.006769 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | -0.009204 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | 0.010917 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | (+) 33082 | 0.006826 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | (-) 33082 | -0.007944 |
| 3 1 3 1 | 1 28 1 4 | 256 196 | (-) 32836 | -0.005565 |
| 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | -0.015001 |
| 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | -0.005570 |
| 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | 0.016515 |
| 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | 0.015917 |
| 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | -0.007482 |
| 2 2 2 2 | 13 1 1 1 | 237 225 | (-) 28191 | -0.005343 |
| 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | 0.006838 |
| 2 2 2 2 | 17 1 1 1 | 241 225 | (-) 29145 | -0.006528 |
| 2 2 2 2 | 18 1 1 1 | 242 225 | (-) 29386 | 0.005753 |
| 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | 0.008592 |
| 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | -0.011227 |
| 2 2 2 2 | 9 2 1 1 | 233 226 | (-) 27254 | -0.010334 |
| 2 2 2 2 | 10 2 1 1 | 234 226 | (-) 27487 | 0.005333 |
| 2 2 2 2 | 15 2 1 1 | 239 226 | (-) 28667 | -0.005119 |
| 2 2 2 2 | 7 3 1 1 | 231 227 | (-) 26792 | 0.005317 |
| 2 2 2 2 | 9 3 1 1 | 233 227 | (-) 27255 | 0.006150 |
| 3 2 3 2 | 1 1 1 1 | 256 225 | (+) 32865 | -0.011400 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | (+) 33121 | 0.010970 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | -0.014828 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | -0.011967 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | -0.006321 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | 0.011894 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | 0.012785 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | (+) 34941 | 0.010412 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | 0.012165 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | (-) 35205 | -0.005603 |
| 3 2 3 2 | 15 1 1 1 | 270 225 | (-) 36540 | 0.005134 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | (+) 32866 | 0.010970 |
| 3 2 3 2 | 2 2 1 1 | 257 226 | (+) 33122 | -0.010225 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | 0.011387 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | 0.006816 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | (+) 33637 | 0.005865 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | -0.008860 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | -0.008692 |
| 3 2 3 2 | 9 2 1 1 | 264 226 | (+) 34942 | -0.006663 |
| 3 2 3 2 | 9 2 1 1 | 264 226 | (-) 34942 | -0.007721 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | -0.014828 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | 0.011967 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | 0.011387 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | -0.006816 |
| 3 2 3 2 | 3 3 1 1 | 258 227 | (+) 33380 | -0.010138 |
| 3 2 3 2 | 7 3 1 1 | 262 227 | (+) 34418 | 0.005865 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | -0.006321 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | (+) 33124 | 0.005865 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | 0.011894 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | -0.012785 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | -0.008860 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | 0.008692 |
| 3 2 3 2 | 3 7 1 1 | 258 231 | (+) 33384 | 0.005865 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | (+) 32873 | 0.010412 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | -0.012165 |
| 3 2 3 2 | 2 9 1 1 | 257 233 | (+) 33129 | -0.006663 |
| 3 2 3 2 | 2 9 1 1 | 257 233 | (-) 33129 | 0.007721 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | (-) 32874 | 0.005603 |
| 3 2 3 2 | 1 15 1 1 | 256 239 | (-) 32879 | -0.005134 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | -0.015001 |
| 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | -0.005570 |
| 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | 0.016515 |
| 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | 0.015917 |
| 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | -0.007482 |
| 3 3 3 3 | 13 1 1 1 | 268 256 | (-) 36034 | -0.005343 |
| 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | 0.006838 |
| 3 3 3 3 | 17 1 1 1 | 272 256 | (-) 37112 | -0.006528 |
| 3 3 3 3 | 18 1 1 1 | 273 256 | (-) 37384 | 0.005753 |
| 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | 0.008592 |
| 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | -0.011227 |
| 3 3 3 3 | 9 2 1 1 | 264 257 | (-) 34973 | -0.010334 |
| 3 3 3 3 | 10 2 1 1 | 265 257 | (-) 35237 | 0.005333 |
| 3 3 3 3 | 15 2 1 1 | 270 257 | (-) 36572 | -0.005119 |
| 3 3 3 3 | 7 3 1 1 | 262 258 | (-) 34449 | 0.005317 |
| 3 3 3 3 | 9 3 1 1 | 264 258 | (-) 34974 | 0.006150 |
| 1 2 2 1 | 29 1 1 3 | 153 63 | (-) 52732 | -0.005335 |
| 4 2 3 1 | 9 1 1 3 | 189 63 | (-) 58870 | 0.005335 |
| 4 3 2 1 | 9 1 1 3 | 133 63 | (-) 69188 | 0.005335 |
| 1 3 3 1 | 29 1 1 3 | 169 63 | (-) 74606 | 0.005335 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.198480
Printed all double excitations greater than 0.004922
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6395 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4110 %
Double Excitation Contribution (+/-): 0.3853 % / 1.2037 %
||T1||/||T2|| : 7.8697
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 225 | | -0.543170 |
| 2 2 | 2 1 | 226 | | 0.367918 |
| 2 2 | 3 1 | 227 | | -0.203774 |
| 3 3 | 1 1 | 256 | | 0.543170 |
| 3 3 | 2 1 | 257 | | -0.367918 |
| 3 3 | 3 1 | 258 | | 0.203774 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 7 1 3 | 225 119 | (-) 25319 | -0.005429 |
| 2 1 2 1 | 1 13 1 3 | 225 125 | (+) 25325 | 0.005353 |
| 2 1 2 1 | 1 13 1 3 | 225 125 | (-) 25325 | -0.007259 |
| 2 1 2 1 | 1 23 1 3 | 225 135 | (-) 25335 | -0.006503 |
| 2 1 2 1 | 1 4 1 4 | 225 172 | (+) 25372 | -0.005593 |
| 2 1 2 1 | 1 4 1 4 | 225 172 | (-) 25372 | 0.006639 |
| 2 1 2 1 | 1 6 1 4 | 225 174 | (-) 25374 | 0.005535 |
| 2 1 2 1 | 1 8 1 4 | 225 176 | (+) 25376 | -0.008057 |
| 2 1 2 1 | 1 8 1 4 | 225 176 | (-) 25376 | 0.009490 |
| 2 1 2 1 | 2 8 1 4 | 226 176 | (+) 25601 | 0.005744 |
| 2 1 2 1 | 2 8 1 4 | 226 176 | (-) 25601 | -0.006972 |
| 2 1 2 1 | 1 11 1 4 | 225 179 | (+) 25379 | 0.010369 |
| 2 1 2 1 | 1 11 1 4 | 225 179 | (-) 25379 | -0.012368 |
| 2 1 2 1 | 2 11 1 4 | 226 179 | (+) 25604 | -0.006773 |
| 2 1 2 1 | 2 11 1 4 | 226 179 | (-) 25604 | 0.008276 |
| 2 1 2 1 | 1 14 1 4 | 225 182 | (+) 25382 | -0.006999 |
| 2 1 2 1 | 1 14 1 4 | 225 182 | (-) 25382 | 0.008300 |
| 2 1 2 1 | 2 14 1 4 | 226 182 | (+) 25607 | 0.005571 |
| 2 1 2 1 | 2 14 1 4 | 226 182 | (-) 25607 | -0.006538 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | 0.008154 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | -0.009968 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | -0.005554 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | 0.006827 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | 0.009382 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | -0.011354 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | (+) 25611 | -0.006635 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | (-) 25611 | 0.008005 |
| 2 1 2 1 | 1 28 1 4 | 225 196 | (-) 25396 | 0.005761 |
| 3 1 3 1 | 1 7 1 3 | 256 119 | (-) 32759 | 0.005429 |
| 3 1 3 1 | 1 13 1 3 | 256 125 | (+) 32765 | -0.005353 |
| 3 1 3 1 | 1 13 1 3 | 256 125 | (-) 32765 | 0.007259 |
| 3 1 3 1 | 1 23 1 3 | 256 135 | (-) 32775 | 0.006503 |
| 3 1 3 1 | 1 4 1 4 | 256 172 | (+) 32812 | 0.005593 |
| 3 1 3 1 | 1 4 1 4 | 256 172 | (-) 32812 | -0.006639 |
| 3 1 3 1 | 1 6 1 4 | 256 174 | (-) 32814 | -0.005535 |
| 3 1 3 1 | 1 8 1 4 | 256 176 | (+) 32816 | 0.008057 |
| 3 1 3 1 | 1 8 1 4 | 256 176 | (-) 32816 | -0.009490 |
| 3 1 3 1 | 2 8 1 4 | 257 176 | (+) 33072 | -0.005744 |
| 3 1 3 1 | 2 8 1 4 | 257 176 | (-) 33072 | 0.006972 |
| 3 1 3 1 | 1 11 1 4 | 256 179 | (+) 32819 | -0.010369 |
| 3 1 3 1 | 1 11 1 4 | 256 179 | (-) 32819 | 0.012368 |
| 3 1 3 1 | 2 11 1 4 | 257 179 | (+) 33075 | 0.006773 |
| 3 1 3 1 | 2 11 1 4 | 257 179 | (-) 33075 | -0.008276 |
| 3 1 3 1 | 1 14 1 4 | 256 182 | (+) 32822 | 0.006999 |
| 3 1 3 1 | 1 14 1 4 | 256 182 | (-) 32822 | -0.008300 |
| 3 1 3 1 | 2 14 1 4 | 257 182 | (+) 33078 | -0.005571 |
| 3 1 3 1 | 2 14 1 4 | 257 182 | (-) 33078 | 0.006538 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | -0.008154 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | 0.009968 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | 0.005554 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | -0.006827 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | -0.009382 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | 0.011354 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | (+) 33082 | 0.006635 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | (-) 33082 | -0.008005 |
| 3 1 3 1 | 1 28 1 4 | 256 196 | (-) 32836 | -0.005761 |
| 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | 0.015938 |
| 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | 0.005891 |
| 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | -0.017284 |
| 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | -0.016570 |
| 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | 0.007788 |
| 2 2 2 2 | 13 1 1 1 | 237 225 | (-) 28191 | 0.005551 |
| 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | -0.007100 |
| 2 2 2 2 | 17 1 1 1 | 241 225 | (-) 29145 | 0.006777 |
| 2 2 2 2 | 18 1 1 1 | 242 225 | (-) 29386 | -0.005948 |
| 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | -0.008940 |
| 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | 0.011413 |
| 2 2 2 2 | 9 2 1 1 | 233 226 | (-) 27254 | 0.010401 |
| 2 2 2 2 | 10 2 1 1 | 234 226 | (-) 27487 | -0.005377 |
| 2 2 2 2 | 15 2 1 1 | 239 226 | (-) 28667 | 0.005144 |
| 2 2 2 2 | 7 3 1 1 | 231 227 | (-) 26792 | -0.005045 |
| 2 2 2 2 | 9 3 1 1 | 233 227 | (-) 27255 | -0.005706 |
| 3 2 3 2 | 1 1 1 1 | 256 225 | (-) 32865 | 0.013515 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | (-) 33121 | -0.012910 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | 0.011024 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | 0.017586 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | 0.007534 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | -0.011345 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | -0.014594 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | (+) 34941 | -0.010516 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | -0.012970 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | (-) 35205 | 0.006108 |
| 3 2 3 2 | 15 1 1 1 | 270 225 | (-) 36540 | -0.005397 |
| 3 2 3 2 | 17 1 1 1 | 272 225 | (-) 37081 | 0.005115 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | (-) 32866 | -0.012910 |
| 3 2 3 2 | 2 2 1 1 | 257 226 | (-) 33122 | 0.011767 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | -0.006127 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | -0.013073 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | (-) 33637 | -0.006693 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | 0.007584 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | 0.010428 |
| 3 2 3 2 | 9 2 1 1 | 264 226 | (+) 34942 | 0.006305 |
| 3 2 3 2 | 9 2 1 1 | 264 226 | (-) 34942 | 0.008096 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | -0.011024 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | 0.017586 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | 0.006127 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | -0.013073 |
| 3 2 3 2 | 3 3 1 1 | 258 227 | (-) 33380 | 0.011015 |
| 3 2 3 2 | 4 3 1 1 | 259 227 | (-) 33638 | 0.005199 |
| 3 2 3 2 | 7 3 1 1 | 262 227 | (-) 34418 | -0.006404 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | 0.007534 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | (-) 33124 | -0.006693 |
| 3 2 3 2 | 3 4 1 1 | 258 228 | (-) 33381 | 0.005199 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | 0.011345 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | -0.014594 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | -0.007584 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | 0.010428 |
| 3 2 3 2 | 3 7 1 1 | 258 231 | (-) 33384 | -0.006404 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | (+) 32873 | 0.010516 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | -0.012970 |
| 3 2 3 2 | 2 9 1 1 | 257 233 | (+) 33129 | -0.006305 |
| 3 2 3 2 | 2 9 1 1 | 257 233 | (-) 33129 | 0.008096 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | (-) 32874 | 0.006108 |
| 3 2 3 2 | 1 15 1 1 | 256 239 | (-) 32879 | -0.005397 |
| 3 2 3 2 | 1 17 1 1 | 256 241 | (-) 32881 | 0.005115 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | -0.015938 |
| 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | -0.005891 |
| 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | 0.017284 |
| 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | 0.016570 |
| 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | -0.007788 |
| 3 3 3 3 | 13 1 1 1 | 268 256 | (-) 36034 | -0.005551 |
| 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | 0.007100 |
| 3 3 3 3 | 17 1 1 1 | 272 256 | (-) 37112 | -0.006777 |
| 3 3 3 3 | 18 1 1 1 | 273 256 | (-) 37384 | 0.005948 |
| 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | 0.008940 |
| 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | -0.011413 |
| 3 3 3 3 | 9 2 1 1 | 264 257 | (-) 34973 | -0.010401 |
| 3 3 3 3 | 10 2 1 1 | 265 257 | (-) 35237 | 0.005377 |
| 3 3 3 3 | 15 2 1 1 | 270 257 | (-) 36572 | -0.005144 |
| 3 3 3 3 | 7 3 1 1 | 262 258 | (-) 34449 | 0.005045 |
| 3 3 3 3 | 9 3 1 1 | 264 258 | (-) 34974 | 0.005706 |
| 1 2 2 1 | 29 1 1 3 | 153 63 | (-) 52732 | 0.005526 |
| 4 2 3 1 | 9 1 1 3 | 189 63 | (-) 58870 | -0.005472 |
| 4 3 2 1 | 9 1 1 3 | 133 63 | (-) 69188 | 0.005472 |
| 1 3 3 1 | 29 1 1 3 | 169 63 | (-) 74606 | 0.005526 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.198405
Printed all double excitations greater than 0.005042
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 80948
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2246951310 6.1142655393
2 0.3012541704 8.1975429755
3 0.3051810264 8.3043981617
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.131371793260556
@@ 2 2 -107.054812753848665
@@ 2 3 -107.050885897893679
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1143 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9840 %
Double Excitation Contribution : 5.0160 %
||T1||/||T2|| : 4.3516
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 125 | | 0.835719 |
| 1 2 | 2 1 | 126 | | 0.422571 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 15 1 4 | 19 183 | 35691 | -0.058305 |
| 2 1 1 1 | 23 15 1 4 | 23 183 | 35695 | 0.055885 |
| 2 1 1 1 | 25 15 1 4 | 25 183 | 35697 | 0.050354 |
| 2 1 1 1 | 19 15 2 4 | 50 183 | 35722 | -0.046219 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9424
Printed all single excitations greater than 0.194920
Printed all double excitations greater than 0.044793
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1975 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1550 %
Double Excitation Contribution : 4.8450 %
||T1||/||T2|| : 4.4317
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.758685 |
| 2 1 | 2 4 | 95 | | -0.517538 |
| 2 1 | 3 4 | 96 | | 0.255787 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 36 4 2 | 94 92 | 17930 | -0.010204 |
| 2 1 1 1 | 2 36 4 2 | 95 92 | 17931 | -0.010241 |
| 2 1 1 1 | 30 25 2 3 | 61 137 | 26717 | -0.015297 |
| 2 1 1 1 | 31 25 2 3 | 62 137 | 26718 | -0.011900 |
| 2 1 1 1 | 5 25 3 3 | 67 137 | 26723 | -0.021072 |
| 2 1 1 1 | 6 25 3 3 | 68 137 | 26724 | -0.009595 |
| 2 1 1 1 | 15 25 3 3 | 77 137 | 26733 | -0.018030 |
| 2 1 1 1 | 23 25 3 3 | 85 137 | 26741 | -0.013943 |
| 2 1 1 1 | 18 25 4 3 | 111 137 | 26767 | -0.013565 |
| 2 1 1 1 | 19 25 4 3 | 112 137 | 26768 | -0.010587 |
| 2 1 1 1 | 21 25 4 3 | 114 137 | 26770 | 0.022625 |
| 2 1 1 1 | 23 25 4 3 | 116 137 | 26772 | 0.019347 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | 26773 | -0.013319 |
| 2 1 1 1 | 25 25 4 3 | 118 137 | 26774 | 0.032814 |
| 2 1 1 1 | 26 25 4 3 | 119 137 | 26775 | -0.015037 |
| 2 1 1 1 | 28 25 4 3 | 121 137 | 26777 | -0.043940 |
| 2 1 1 1 | 31 25 4 3 | 124 137 | 26780 | 0.028737 |
| 2 1 1 1 | 2 26 1 3 | 2 138 | 26854 | -0.018604 |
| 2 1 1 1 | 3 26 1 3 | 3 138 | 26855 | 0.022828 |
| 2 1 1 1 | 4 26 1 3 | 4 138 | 26856 | -0.041749 |
| 2 1 1 1 | 5 26 1 3 | 5 138 | 26857 | -0.016501 |
| 2 1 1 1 | 8 26 1 3 | 8 138 | 26860 | 0.039129 |
| 2 1 1 1 | 9 26 1 3 | 9 138 | 26861 | 0.010107 |
| 2 1 1 1 | 10 26 1 3 | 10 138 | 26862 | 0.035379 |
| 2 1 1 1 | 11 26 1 3 | 11 138 | 26863 | -0.015629 |
| 2 1 1 1 | 14 26 1 3 | 14 138 | 26866 | -0.010529 |
| 2 1 1 1 | 16 26 1 3 | 16 138 | 26868 | 0.015227 |
| 2 1 1 1 | 18 26 1 3 | 18 138 | 26870 | -0.012364 |
| 2 1 1 1 | 19 26 1 3 | 19 138 | 26871 | 0.015011 |
| 2 1 1 1 | 5 27 1 3 | 5 139 | 27053 | 0.010428 |
| 2 1 1 1 | 8 27 1 3 | 8 139 | 27056 | -0.016839 |
| 2 1 1 1 | 10 27 1 3 | 10 139 | 27058 | -0.013867 |
| 2 1 1 1 | 12 27 1 3 | 12 139 | 27060 | -0.024329 |
| 2 1 1 1 | 13 27 1 3 | 13 139 | 27061 | 0.011910 |
| 2 1 1 1 | 15 27 1 3 | 15 139 | 27063 | 0.029983 |
| 2 1 1 1 | 18 27 1 3 | 18 139 | 27066 | -0.022236 |
| 2 1 1 1 | 19 27 1 3 | 19 139 | 27067 | -0.009206 |
| 2 1 1 1 | 20 27 1 3 | 20 139 | 27068 | 0.023931 |
| 2 1 1 1 | 22 27 1 3 | 22 139 | 27070 | 0.029182 |
| 2 1 1 1 | 1 27 2 3 | 32 139 | 27080 | -0.015490 |
| 2 1 1 1 | 30 27 2 3 | 61 139 | 27109 | 0.015777 |
| 2 1 1 1 | 31 27 2 3 | 62 139 | 27110 | -0.018645 |
| 2 1 1 1 | 1 27 3 3 | 63 139 | 27111 | 0.029536 |
| 2 1 1 1 | 2 27 3 3 | 64 139 | 27112 | 0.013852 |
| 2 1 1 1 | 5 27 3 3 | 67 139 | 27115 | -0.028123 |
| 2 1 1 1 | 7 27 3 3 | 69 139 | 27117 | -0.022278 |
| 2 1 1 1 | 8 27 3 3 | 70 139 | 27118 | 0.011692 |
| 2 1 1 1 | 13 27 3 3 | 75 139 | 27123 | -0.011548 |
| 2 1 1 1 | 16 27 3 3 | 78 139 | 27126 | -0.010448 |
| 2 1 1 1 | 30 27 3 3 | 92 139 | 27140 | 0.012670 |
| 2 1 1 1 | 31 27 3 3 | 93 139 | 27141 | -0.016198 |
| 2 1 1 1 | 1 27 4 3 | 94 139 | 27142 | 0.027886 |
| 2 1 1 1 | 2 27 4 3 | 95 139 | 27143 | 0.012653 |
| 2 1 1 1 | 5 27 4 3 | 98 139 | 27146 | -0.027054 |
| 2 1 1 1 | 7 27 4 3 | 100 139 | 27148 | -0.022072 |
| 2 1 1 1 | 8 27 4 3 | 101 139 | 27149 | 0.011260 |
| 2 1 1 1 | 13 27 4 3 | 106 139 | 27154 | -0.011148 |
| 2 1 1 1 | 16 27 4 3 | 109 139 | 27157 | -0.010314 |
| 2 1 1 1 | 9 28 4 3 | 102 140 | 27346 | 0.011117 |
| 2 1 1 1 | 12 28 4 3 | 105 140 | 27349 | -0.014542 |
| 2 1 1 1 | 15 28 4 3 | 108 140 | 27352 | 0.009344 |
| 2 1 1 1 | 17 28 4 3 | 110 140 | 27354 | -0.010764 |
| 2 1 1 1 | 19 28 4 3 | 112 140 | 27356 | -0.013080 |
| 2 1 1 1 | 2 30 1 3 | 2 142 | 27638 | 0.010275 |
| 2 1 1 1 | 6 30 1 3 | 6 142 | 27642 | -0.010905 |
| 2 1 1 1 | 16 30 2 3 | 47 142 | 27683 | -0.009378 |
| 2 1 1 1 | 20 30 2 3 | 51 142 | 27687 | 0.009822 |
| 2 1 1 1 | 20 30 3 3 | 82 142 | 27718 | 0.009152 |
| 1 1 2 1 | 11 36 1 2 | 135 92 | 17971 | 0.008912 |
| 1 1 2 1 | 13 36 1 2 | 137 92 | 17973 | 0.011356 |
| 1 1 2 1 | 14 36 1 2 | 138 92 | 17974 | 0.008943 |
| 1 1 2 1 | 19 36 1 2 | 143 92 | 17979 | -0.009486 |
| 1 1 2 1 | 42 36 1 2 | 166 92 | 18002 | 0.008905 |
| 1 1 2 1 | 44 36 1 2 | 168 92 | 18004 | 0.011335 |
| 1 1 2 1 | 45 36 1 2 | 169 92 | 18005 | 0.008930 |
| 1 1 2 1 | 50 36 1 2 | 174 92 | 18010 | -0.009468 |
| 1 1 2 1 | 1 25 1 3 | 125 137 | 26781 | 0.016997 |
| 1 1 2 1 | 2 25 1 3 | 126 137 | 26782 | -0.034684 |
| 1 1 2 1 | 4 25 1 3 | 128 137 | 26784 | -0.041462 |
| 1 1 2 1 | 12 25 1 3 | 136 137 | 26792 | 0.008813 |
| 1 1 2 1 | 14 25 1 3 | 138 137 | 26794 | 0.021910 |
| 1 1 2 1 | 16 25 1 3 | 140 137 | 26796 | 0.011506 |
| 1 1 2 1 | 19 25 1 3 | 143 137 | 26799 | 0.010577 |
| 1 1 2 1 | 43 25 1 3 | 167 137 | 26823 | -0.021142 |
| 1 1 2 1 | 44 25 1 3 | 168 137 | 26824 | 0.024807 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | 26825 | -0.043239 |
| 1 1 2 1 | 46 25 1 3 | 170 137 | 26826 | -0.017377 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | 26829 | 0.040036 |
| 1 1 2 1 | 50 25 1 3 | 174 137 | 26830 | 0.010286 |
| 1 1 2 1 | 51 25 1 3 | 175 137 | 26831 | 0.035699 |
| 1 1 2 1 | 52 25 1 3 | 176 137 | 26832 | -0.015929 |
| 1 1 2 1 | 55 25 1 3 | 179 137 | 26835 | -0.010674 |
| 1 1 2 1 | 27 26 1 3 | 151 138 | 27003 | 0.010258 |
| 1 1 2 1 | 33 26 1 3 | 157 138 | 27009 | 0.014157 |
| 1 1 2 1 | 43 26 1 3 | 167 138 | 27019 | 0.012224 |
| 1 1 2 1 | 51 26 1 3 | 175 138 | 27027 | 0.009317 |
| 1 1 2 1 | 27 28 1 3 | 151 140 | 27395 | -0.011811 |
| 1 1 2 1 | 28 28 1 3 | 152 140 | 27396 | 0.011519 |
| 1 1 2 1 | 29 28 1 3 | 153 140 | 27397 | -0.016140 |
| 1 1 2 1 | 33 28 1 3 | 157 140 | 27401 | 0.014221 |
| 1 1 2 1 | 35 28 1 3 | 159 140 | 27403 | 0.011328 |
| 4 1 3 1 | 1 25 1 3 | 181 137 | 26837 | 0.015518 |
| 4 1 3 1 | 3 25 1 3 | 183 137 | 26839 | -0.012423 |
| 4 1 3 1 | 4 25 1 3 | 184 137 | 26840 | 0.015130 |
| 4 1 3 1 | 4 28 1 3 | 184 140 | 27428 | -0.013204 |
| 4 1 3 1 | 8 28 1 3 | 188 140 | 27432 | 0.012535 |
| 4 1 3 1 | 10 28 1 3 | 190 140 | 27434 | 0.010734 |
| 4 1 3 1 | 12 29 1 3 | 192 141 | 27632 | 0.010196 |
| 4 1 3 1 | 15 29 1 3 | 195 141 | 27635 | -0.010249 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.195095
Printed all double excitations greater than 0.008805
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3044 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1170 %
Double Excitation Contribution : 4.8830 %
||T1||/||T2|| : 4.4135
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 125 | | 0.239582 |
| 1 2 | 3 1 | 127 | | 0.799513 |
| 1 2 | 4 1 | 128 | | 0.315998 |
| 1 2 | 7 1 | 131 | | 0.302632 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 18 1 4 | 3 186 | 36263 | -0.056483 |
| 2 1 1 1 | 7 18 1 4 | 7 186 | 36267 | 0.052441 |
| 2 1 1 1 | 9 18 1 4 | 9 186 | 36269 | 0.051691 |
| 2 1 1 1 | 3 18 2 4 | 34 186 | 36294 | -0.044275 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9480
Printed all single excitations greater than 0.195056
Printed all double excitations greater than 0.044195
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 161700
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2224261959 6.0525246758
2 0.2988043136 8.1308789810
3 0.3013223896 8.1993993152
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.133640728316720
@@ 2 2 -107.057262610645026
@@ 2 3 -107.054744534620056
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0525 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3241 %
Double Excitation Contribution (+/-): 0.4344 % / 1.2415 %
||T1||/||T2|| : 7.6596
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 125 | | 0.836186 |
| 1 2 | 2 1 | 126 | | 0.434612 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 15 1 4 | 19 183 | (-) 35691 | 0.028512 |
| 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | -0.027674 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9432
Printed all single excitations greater than 0.198317
Printed all double excitations greater than 0.025891
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1309 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3924 %
Double Excitation Contribution (+/-): 0.4232 % / 1.1844 %
||T1||/||T2|| : 7.8234
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.734665 |
| 2 1 | 2 4 | 95 | | -0.518920 |
| 2 1 | 3 4 | 96 | | 0.265490 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 30 25 2 3 | 61 137 | (+) 26717 | -0.005102 |
| 2 1 1 1 | 30 25 2 3 | 61 137 | (-) 26717 | 0.007424 |
| 2 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | 0.005780 |
| 2 1 1 1 | 5 25 3 3 | 67 137 | (+) 26723 | -0.006350 |
| 2 1 1 1 | 5 25 3 3 | 67 137 | (-) 26723 | 0.010212 |
| 2 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | -0.005297 |
| 2 1 1 1 | 15 25 3 3 | 77 137 | (+) 26733 | -0.005899 |
| 2 1 1 1 | 15 25 3 3 | 77 137 | (-) 26733 | 0.008737 |
| 2 1 1 1 | 23 25 3 3 | 85 137 | (-) 26741 | 0.006752 |
| 2 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.006174 |
| 2 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | -0.010442 |
| 2 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | -0.009146 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.006611 |
| 2 1 1 1 | 25 25 4 3 | 118 137 | (-) 26774 | -0.015551 |
| 2 1 1 1 | 26 25 4 3 | 119 137 | (-) 26775 | 0.007135 |
| 2 1 1 1 | 28 25 4 3 | 121 137 | (-) 26777 | 0.021138 |
| 2 1 1 1 | 31 25 4 3 | 124 137 | (-) 26780 | -0.013826 |
| 2 1 1 1 | 2 26 1 3 | 2 138 | (+) 26854 | -0.007882 |
| 2 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.009054 |
| 2 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | 0.009657 |
| 2 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.011112 |
| 2 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | -0.017442 |
| 2 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | 0.020289 |
| 2 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | -0.006966 |
| 2 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | 0.008039 |
| 2 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | 0.015771 |
| 2 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | -0.019010 |
| 2 1 1 1 | 10 26 1 3 | 10 138 | (+) 26862 | 0.014189 |
| 2 1 1 1 | 10 26 1 3 | 10 138 | (-) 26862 | -0.017148 |
| 2 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | -0.006534 |
| 2 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | 0.007595 |
| 2 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | 0.005112 |
| 2 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | 0.005983 |
| 2 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | -0.007395 |
| 2 1 1 1 | 18 26 1 3 | 18 138 | (+) 26870 | -0.005441 |
| 2 1 1 1 | 18 26 1 3 | 18 138 | (-) 26870 | 0.005993 |
| 2 1 1 1 | 19 26 1 3 | 19 138 | (+) 26871 | 0.005396 |
| 2 1 1 1 | 19 26 1 3 | 19 138 | (-) 26871 | -0.007272 |
| 2 1 1 1 | 8 27 1 3 | 8 139 | (-) 27056 | 0.007352 |
| 2 1 1 1 | 10 27 1 3 | 10 139 | (-) 27058 | 0.006446 |
| 2 1 1 1 | 12 27 1 3 | 12 139 | (-) 27060 | 0.011406 |
| 2 1 1 1 | 13 27 1 3 | 13 139 | (-) 27061 | -0.005584 |
| 2 1 1 1 | 15 27 1 3 | 15 139 | (-) 27063 | -0.014689 |
| 2 1 1 1 | 18 27 1 3 | 18 139 | (-) 27066 | 0.010835 |
| 2 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | -0.011903 |
| 2 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | -0.014578 |
| 2 1 1 1 | 1 27 2 3 | 32 139 | (-) 27080 | 0.007807 |
| 2 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | -0.005233 |
| 2 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | 0.007575 |
| 2 1 1 1 | 1 27 3 3 | 63 139 | (+) 27111 | 0.009121 |
| 2 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | -0.013767 |
| 2 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | -0.006359 |
| 2 1 1 1 | 5 27 3 3 | 67 139 | (+) 27115 | -0.010936 |
| 2 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | 0.013743 |
| 2 1 1 1 | 7 27 3 3 | 69 139 | (+) 27117 | -0.009048 |
| 2 1 1 1 | 7 27 3 3 | 69 139 | (-) 27117 | 0.011091 |
| 2 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | -0.005726 |
| 2 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | 0.005717 |
| 2 1 1 1 | 16 27 3 3 | 78 139 | (-) 27126 | 0.005204 |
| 2 1 1 1 | 30 27 3 3 | 92 139 | (+) 27140 | 0.005521 |
| 2 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | -0.006412 |
| 2 1 1 1 | 31 27 3 3 | 93 139 | (+) 27141 | -0.007089 |
| 2 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | 0.008194 |
| 2 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | 0.011991 |
| 2 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | -0.014092 |
| 2 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | 0.005609 |
| 2 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | -0.006395 |
| 2 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | -0.011351 |
| 2 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | 0.013656 |
| 2 1 1 1 | 7 27 4 3 | 100 139 | (+) 27148 | -0.008991 |
| 2 1 1 1 | 7 27 4 3 | 100 139 | (-) 27148 | 0.011129 |
| 2 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | -0.005682 |
| 2 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | 0.005620 |
| 2 1 1 1 | 16 27 4 3 | 109 139 | (-) 27157 | 0.005190 |
| 2 1 1 1 | 9 28 4 3 | 102 140 | (-) 27346 | -0.005163 |
| 2 1 1 1 | 12 28 4 3 | 105 140 | (-) 27349 | 0.007275 |
| 2 1 1 1 | 17 28 4 3 | 110 140 | (-) 27354 | 0.005649 |
| 2 1 1 1 | 19 28 4 3 | 112 140 | (-) 27356 | 0.006900 |
| 2 1 1 1 | 6 30 1 3 | 6 142 | (-) 27642 | 0.005543 |
| 2 1 1 1 | 3 18 1 4 | 3 186 | (-) 36263 | -0.005934 |
| 2 1 1 1 | 7 18 1 4 | 7 186 | (-) 36267 | 0.005600 |
| 2 1 1 1 | 9 18 1 4 | 9 186 | (-) 36269 | 0.005515 |
| 1 1 2 1 | 13 36 1 2 | 137 92 | (-) 17973 | -0.005519 |
| 1 1 2 1 | 44 36 1 2 | 168 92 | (-) 18004 | -0.005506 |
| 1 1 2 1 | 1 25 1 3 | 125 137 | (-) 26781 | -0.008228 |
| 1 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | 0.016785 |
| 1 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | 0.020095 |
| 1 1 2 1 | 14 25 1 3 | 138 137 | (-) 26794 | -0.010651 |
| 1 1 2 1 | 16 25 1 3 | 140 137 | (-) 26796 | -0.005591 |
| 1 1 2 1 | 19 25 1 3 | 143 137 | (-) 26799 | -0.005142 |
| 1 1 2 1 | 43 25 1 3 | 167 137 | (-) 26823 | 0.008153 |
| 1 1 2 1 | 44 25 1 3 | 168 137 | (-) 26824 | -0.010579 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | (+) 26825 | -0.015094 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | (-) 26825 | 0.020144 |
| 1 1 2 1 | 46 25 1 3 | 170 137 | (+) 26826 | -0.005141 |
| 1 1 2 1 | 46 25 1 3 | 170 137 | (-) 26826 | 0.007913 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | (+) 26829 | 0.015427 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | (-) 26829 | -0.019107 |
| 1 1 2 1 | 51 25 1 3 | 175 137 | (+) 26831 | 0.014340 |
| 1 1 2 1 | 51 25 1 3 | 175 137 | (-) 26831 | -0.017200 |
| 1 1 2 1 | 52 25 1 3 | 176 137 | (+) 26832 | -0.006464 |
| 1 1 2 1 | 52 25 1 3 | 176 137 | (-) 26832 | 0.007610 |
| 1 1 2 1 | 55 25 1 3 | 179 137 | (-) 26835 | 0.005117 |
| 1 1 2 1 | 27 26 1 3 | 151 138 | (-) 27003 | -0.005182 |
| 1 1 2 1 | 33 26 1 3 | 157 138 | (-) 27009 | -0.007118 |
| 1 1 2 1 | 43 26 1 3 | 167 138 | (-) 27019 | -0.006145 |
| 1 1 2 1 | 29 28 1 3 | 153 140 | (-) 27397 | 0.006395 |
| 1 1 2 1 | 33 28 1 3 | 157 140 | (-) 27401 | -0.006684 |
| 1 1 2 1 | 35 28 1 3 | 159 140 | (+) 27403 | 0.005110 |
| 1 1 2 1 | 35 28 1 3 | 159 140 | (-) 27403 | -0.005752 |
| 4 1 3 1 | 1 25 1 3 | 181 137 | (+) 26837 | 0.006042 |
| 4 1 3 1 | 1 25 1 3 | 181 137 | (-) 26837 | -0.007458 |
| 4 1 3 1 | 3 25 1 3 | 183 137 | (+) 26839 | -0.005538 |
| 4 1 3 1 | 3 25 1 3 | 183 137 | (-) 26839 | 0.005991 |
| 4 1 3 1 | 4 25 1 3 | 184 137 | (+) 26840 | 0.005468 |
| 4 1 3 1 | 4 25 1 3 | 184 137 | (-) 26840 | -0.007284 |
| 4 1 3 1 | 4 28 1 3 | 184 140 | (+) 27428 | -0.005702 |
| 4 1 3 1 | 4 28 1 3 | 184 140 | (-) 27428 | 0.007038 |
| 4 1 3 1 | 8 28 1 3 | 188 140 | (+) 27432 | 0.005363 |
| 4 1 3 1 | 8 28 1 3 | 188 140 | (-) 27432 | -0.006650 |
| 4 1 3 1 | 10 28 1 3 | 190 140 | (-) 27434 | -0.005669 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9440
Printed all single excitations greater than 0.198386
Printed all double excitations greater than 0.005072
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1994 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3810 %
Double Excitation Contribution (+/-): 0.4150 % / 1.2040 %
||T1||/||T2|| : 7.7953
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 125 | | 0.267989 |
| 1 2 | 3 1 | 127 | | 0.763631 |
| 1 2 | 4 1 | 128 | | 0.325848 |
| 1 2 | 7 1 | 131 | | 0.328631 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 18 1 4 | 3 186 | (-) 36263 | 0.025828 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9326
Printed all single excitations greater than 0.198374
Printed all double excitations greater than 0.025448
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 80948
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2246951310 6.1142655393
2 0.3012541704 8.1975429755
3 0.3051810264 8.3043981617
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.131371793260570
@@ 3 2 -107.054812753848665
@@ 3 3 -107.050885897893679
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1143 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9840 %
Double Excitation Contribution : 5.0160 %
||T1||/||T2|| : 4.3516
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 141 | | 0.835719 |
| 1 3 | 2 1 | 142 | | 0.422571 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 25 38 3 4 | 87 206 | 40267 | -0.046219 |
| 3 1 1 1 | 25 38 4 4 | 118 206 | 40298 | -0.058305 |
| 3 1 1 1 | 29 38 4 4 | 122 206 | 40302 | 0.055885 |
| 3 1 1 1 | 31 38 4 4 | 124 206 | 40304 | 0.050354 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9424
Printed all single excitations greater than 0.194920
Printed all double excitations greater than 0.044793
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1975 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1550 %
Double Excitation Contribution : 4.8450 %
||T1||/||T2|| : 4.4317
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.758685 |
| 3 1 | 2 4 | 95 | | -0.517538 |
| 3 1 | 3 4 | 96 | | 0.255787 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 36 4 2 | 94 92 | 17930 | -0.010204 |
| 3 1 1 1 | 2 36 4 2 | 95 92 | 17931 | -0.010241 |
| 3 1 1 1 | 30 25 2 3 | 61 137 | 26717 | -0.015297 |
| 3 1 1 1 | 31 25 2 3 | 62 137 | 26718 | -0.011900 |
| 3 1 1 1 | 5 25 3 3 | 67 137 | 26723 | -0.021072 |
| 3 1 1 1 | 6 25 3 3 | 68 137 | 26724 | -0.009595 |
| 3 1 1 1 | 15 25 3 3 | 77 137 | 26733 | -0.018030 |
| 3 1 1 1 | 23 25 3 3 | 85 137 | 26741 | -0.013943 |
| 3 1 1 1 | 18 25 4 3 | 111 137 | 26767 | -0.013565 |
| 3 1 1 1 | 19 25 4 3 | 112 137 | 26768 | -0.010587 |
| 3 1 1 1 | 21 25 4 3 | 114 137 | 26770 | 0.022625 |
| 3 1 1 1 | 23 25 4 3 | 116 137 | 26772 | 0.019347 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | 26773 | -0.013319 |
| 3 1 1 1 | 25 25 4 3 | 118 137 | 26774 | 0.032814 |
| 3 1 1 1 | 26 25 4 3 | 119 137 | 26775 | -0.015037 |
| 3 1 1 1 | 28 25 4 3 | 121 137 | 26777 | -0.043940 |
| 3 1 1 1 | 31 25 4 3 | 124 137 | 26780 | 0.028737 |
| 3 1 1 1 | 2 26 1 3 | 2 138 | 26854 | -0.021142 |
| 3 1 1 1 | 3 26 1 3 | 3 138 | 26855 | 0.024807 |
| 3 1 1 1 | 4 26 1 3 | 4 138 | 26856 | -0.043239 |
| 3 1 1 1 | 5 26 1 3 | 5 138 | 26857 | -0.017377 |
| 3 1 1 1 | 8 26 1 3 | 8 138 | 26860 | 0.040036 |
| 3 1 1 1 | 9 26 1 3 | 9 138 | 26861 | 0.010286 |
| 3 1 1 1 | 10 26 1 3 | 10 138 | 26862 | 0.035699 |
| 3 1 1 1 | 11 26 1 3 | 11 138 | 26863 | -0.015929 |
| 3 1 1 1 | 14 26 1 3 | 14 138 | 26866 | -0.010674 |
| 3 1 1 1 | 16 26 1 3 | 16 138 | 26868 | 0.015518 |
| 3 1 1 1 | 18 26 1 3 | 18 138 | 26870 | -0.012423 |
| 3 1 1 1 | 19 26 1 3 | 19 138 | 26871 | 0.015130 |
| 3 1 1 1 | 5 27 1 3 | 5 139 | 27053 | 0.010428 |
| 3 1 1 1 | 8 27 1 3 | 8 139 | 27056 | -0.016839 |
| 3 1 1 1 | 10 27 1 3 | 10 139 | 27058 | -0.013867 |
| 3 1 1 1 | 12 27 1 3 | 12 139 | 27060 | -0.024329 |
| 3 1 1 1 | 13 27 1 3 | 13 139 | 27061 | 0.011910 |
| 3 1 1 1 | 15 27 1 3 | 15 139 | 27063 | 0.029983 |
| 3 1 1 1 | 18 27 1 3 | 18 139 | 27066 | -0.022236 |
| 3 1 1 1 | 19 27 1 3 | 19 139 | 27067 | -0.009206 |
| 3 1 1 1 | 20 27 1 3 | 20 139 | 27068 | 0.023931 |
| 3 1 1 1 | 22 27 1 3 | 22 139 | 27070 | 0.029182 |
| 3 1 1 1 | 1 27 2 3 | 32 139 | 27080 | -0.015490 |
| 3 1 1 1 | 30 27 2 3 | 61 139 | 27109 | 0.012670 |
| 3 1 1 1 | 31 27 2 3 | 62 139 | 27110 | -0.016198 |
| 3 1 1 1 | 1 27 3 3 | 63 139 | 27111 | 0.027886 |
| 3 1 1 1 | 2 27 3 3 | 64 139 | 27112 | 0.012653 |
| 3 1 1 1 | 5 27 3 3 | 67 139 | 27115 | -0.027054 |
| 3 1 1 1 | 7 27 3 3 | 69 139 | 27117 | -0.022072 |
| 3 1 1 1 | 8 27 3 3 | 70 139 | 27118 | 0.011260 |
| 3 1 1 1 | 13 27 3 3 | 75 139 | 27123 | -0.011148 |
| 3 1 1 1 | 16 27 3 3 | 78 139 | 27126 | -0.010314 |
| 3 1 1 1 | 30 27 3 3 | 92 139 | 27140 | 0.015777 |
| 3 1 1 1 | 31 27 3 3 | 93 139 | 27141 | -0.018645 |
| 3 1 1 1 | 1 27 4 3 | 94 139 | 27142 | 0.029536 |
| 3 1 1 1 | 2 27 4 3 | 95 139 | 27143 | 0.013852 |
| 3 1 1 1 | 5 27 4 3 | 98 139 | 27146 | -0.028123 |
| 3 1 1 1 | 7 27 4 3 | 100 139 | 27148 | -0.022278 |
| 3 1 1 1 | 8 27 4 3 | 101 139 | 27149 | 0.011692 |
| 3 1 1 1 | 13 27 4 3 | 106 139 | 27154 | -0.011548 |
| 3 1 1 1 | 16 27 4 3 | 109 139 | 27157 | -0.010448 |
| 3 1 1 1 | 9 28 4 3 | 102 140 | 27346 | 0.011117 |
| 3 1 1 1 | 12 28 4 3 | 105 140 | 27349 | -0.014542 |
| 3 1 1 1 | 15 28 4 3 | 108 140 | 27352 | 0.009344 |
| 3 1 1 1 | 17 28 4 3 | 110 140 | 27354 | -0.010764 |
| 3 1 1 1 | 19 28 4 3 | 112 140 | 27356 | -0.013080 |
| 3 1 1 1 | 2 30 1 3 | 2 142 | 27638 | 0.010275 |
| 3 1 1 1 | 6 30 1 3 | 6 142 | 27642 | -0.010905 |
| 3 1 1 1 | 20 30 2 3 | 51 142 | 27687 | 0.009152 |
| 3 1 1 1 | 16 30 3 3 | 78 142 | 27714 | -0.009378 |
| 3 1 1 1 | 20 30 3 3 | 82 142 | 27718 | 0.009822 |
| 4 1 2 1 | 11 36 1 2 | 135 92 | 17971 | 0.008905 |
| 4 1 2 1 | 13 36 1 2 | 137 92 | 17973 | 0.011335 |
| 4 1 2 1 | 14 36 1 2 | 138 92 | 17974 | 0.008930 |
| 4 1 2 1 | 1 25 1 3 | 125 137 | 26781 | 0.016997 |
| 4 1 2 1 | 2 25 1 3 | 126 137 | 26782 | -0.034684 |
| 4 1 2 1 | 4 25 1 3 | 128 137 | 26784 | -0.041462 |
| 4 1 2 1 | 12 25 1 3 | 136 137 | 26792 | 0.008813 |
| 4 1 2 1 | 14 25 1 3 | 138 137 | 26794 | 0.021910 |
| 4 1 2 1 | 16 25 1 3 | 140 137 | 26796 | 0.011506 |
| 1 1 3 1 | 3 36 1 2 | 143 92 | 17979 | -0.009468 |
| 1 1 3 1 | 26 36 1 2 | 166 92 | 18002 | 0.008912 |
| 1 1 3 1 | 28 36 1 2 | 168 92 | 18004 | 0.011356 |
| 1 1 3 1 | 29 36 1 2 | 169 92 | 18005 | 0.008943 |
| 1 1 3 1 | 34 36 1 2 | 174 92 | 18010 | -0.009486 |
| 1 1 3 1 | 3 25 1 3 | 143 137 | 26799 | 0.010577 |
| 1 1 3 1 | 27 25 1 3 | 167 137 | 26823 | -0.018604 |
| 1 1 3 1 | 28 25 1 3 | 168 137 | 26824 | 0.022828 |
| 1 1 3 1 | 29 25 1 3 | 169 137 | 26825 | -0.041749 |
| 1 1 3 1 | 30 25 1 3 | 170 137 | 26826 | -0.016501 |
| 1 1 3 1 | 33 25 1 3 | 173 137 | 26829 | 0.039129 |
| 1 1 3 1 | 34 25 1 3 | 174 137 | 26830 | 0.010107 |
| 1 1 3 1 | 35 25 1 3 | 175 137 | 26831 | 0.035379 |
| 1 1 3 1 | 36 25 1 3 | 176 137 | 26832 | -0.015629 |
| 1 1 3 1 | 39 25 1 3 | 179 137 | 26835 | -0.010529 |
| 1 1 3 1 | 41 25 1 3 | 181 137 | 26837 | 0.015227 |
| 1 1 3 1 | 43 25 1 3 | 183 137 | 26839 | -0.012364 |
| 1 1 3 1 | 44 25 1 3 | 184 137 | 26840 | 0.015011 |
| 1 1 3 1 | 11 26 1 3 | 151 138 | 27003 | 0.010258 |
| 1 1 3 1 | 17 26 1 3 | 157 138 | 27009 | 0.014157 |
| 1 1 3 1 | 27 26 1 3 | 167 138 | 27019 | 0.012224 |
| 1 1 3 1 | 35 26 1 3 | 175 138 | 27027 | 0.009317 |
| 1 1 3 1 | 13 28 1 3 | 153 140 | 27397 | -0.013204 |
| 1 1 3 1 | 17 28 1 3 | 157 140 | 27401 | 0.012535 |
| 1 1 3 1 | 19 28 1 3 | 159 140 | 27403 | 0.010734 |
| 1 1 3 1 | 42 28 1 3 | 182 140 | 27426 | -0.011811 |
| 1 1 3 1 | 43 28 1 3 | 183 140 | 27427 | 0.011519 |
| 1 1 3 1 | 44 28 1 3 | 184 140 | 27428 | -0.016140 |
| 1 1 3 1 | 48 28 1 3 | 188 140 | 27432 | 0.014221 |
| 1 1 3 1 | 50 28 1 3 | 190 140 | 27434 | 0.011328 |
| 1 1 3 1 | 52 29 1 3 | 192 141 | 27632 | 0.010196 |
| 1 1 3 1 | 55 29 1 3 | 195 141 | 27635 | -0.010249 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.195095
Printed all double excitations greater than 0.008805
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3044 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1170 %
Double Excitation Contribution : 4.8830 %
||T1||/||T2|| : 4.4135
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 141 | | 0.239582 |
| 1 3 | 3 1 | 143 | | 0.799513 |
| 1 3 | 4 1 | 144 | | 0.315998 |
| 1 3 | 7 1 | 147 | | 0.302632 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 9 41 3 4 | 71 209 | 40839 | -0.044275 |
| 3 1 1 1 | 9 41 4 4 | 102 209 | 40870 | -0.056483 |
| 3 1 1 1 | 13 41 4 4 | 106 209 | 40874 | 0.052441 |
| 3 1 1 1 | 15 41 4 4 | 108 209 | 40876 | 0.051691 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9480
Printed all single excitations greater than 0.195056
Printed all double excitations greater than 0.044195
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 161700
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2224261959 6.0525246758
2 0.2988043136 8.1308789810
3 0.3013223896 8.1993993152
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.133640728316735
@@ 3 2 -107.057262610645026
@@ 3 3 -107.054744534620070
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0525 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3241 %
Double Excitation Contribution (+/-): 0.4344 % / 1.2415 %
||T1||/||T2|| : 7.6596
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 141 | | 0.836186 |
| 1 3 | 2 1 | 142 | | 0.434612 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 25 38 4 4 | 118 206 | (-) 40298 | 0.028512 |
| 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | -0.027674 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9432
Printed all single excitations greater than 0.198317
Printed all double excitations greater than 0.025891
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1309 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3924 %
Double Excitation Contribution (+/-): 0.4232 % / 1.1844 %
||T1||/||T2|| : 7.8234
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.734665 |
| 3 1 | 2 4 | 95 | | -0.518920 |
| 3 1 | 3 4 | 96 | | 0.265490 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 30 25 2 3 | 61 137 | (+) 26717 | -0.005102 |
| 3 1 1 1 | 30 25 2 3 | 61 137 | (-) 26717 | 0.007424 |
| 3 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | 0.005780 |
| 3 1 1 1 | 5 25 3 3 | 67 137 | (+) 26723 | -0.006350 |
| 3 1 1 1 | 5 25 3 3 | 67 137 | (-) 26723 | 0.010212 |
| 3 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | -0.005297 |
| 3 1 1 1 | 15 25 3 3 | 77 137 | (+) 26733 | -0.005899 |
| 3 1 1 1 | 15 25 3 3 | 77 137 | (-) 26733 | 0.008737 |
| 3 1 1 1 | 23 25 3 3 | 85 137 | (-) 26741 | 0.006752 |
| 3 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.006174 |
| 3 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | -0.010442 |
| 3 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | -0.009146 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.006611 |
| 3 1 1 1 | 25 25 4 3 | 118 137 | (-) 26774 | -0.015551 |
| 3 1 1 1 | 26 25 4 3 | 119 137 | (-) 26775 | 0.007135 |
| 3 1 1 1 | 28 25 4 3 | 121 137 | (-) 26777 | 0.021138 |
| 3 1 1 1 | 31 25 4 3 | 124 137 | (-) 26780 | -0.013826 |
| 3 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.008153 |
| 3 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.010579 |
| 3 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | -0.015094 |
| 3 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | 0.020144 |
| 3 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | -0.005141 |
| 3 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | 0.007913 |
| 3 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | 0.015427 |
| 3 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | -0.019107 |
| 3 1 1 1 | 10 26 1 3 | 10 138 | (+) 26862 | 0.014340 |
| 3 1 1 1 | 10 26 1 3 | 10 138 | (-) 26862 | -0.017200 |
| 3 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | -0.006464 |
| 3 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | 0.007610 |
| 3 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | 0.005117 |
| 3 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | 0.006042 |
| 3 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | -0.007458 |
| 3 1 1 1 | 18 26 1 3 | 18 138 | (+) 26870 | -0.005538 |
| 3 1 1 1 | 18 26 1 3 | 18 138 | (-) 26870 | 0.005991 |
| 3 1 1 1 | 19 26 1 3 | 19 138 | (+) 26871 | 0.005468 |
| 3 1 1 1 | 19 26 1 3 | 19 138 | (-) 26871 | -0.007284 |
| 3 1 1 1 | 8 27 1 3 | 8 139 | (-) 27056 | 0.007352 |
| 3 1 1 1 | 10 27 1 3 | 10 139 | (-) 27058 | 0.006446 |
| 3 1 1 1 | 12 27 1 3 | 12 139 | (-) 27060 | 0.011406 |
| 3 1 1 1 | 13 27 1 3 | 13 139 | (-) 27061 | -0.005584 |
| 3 1 1 1 | 15 27 1 3 | 15 139 | (-) 27063 | -0.014689 |
| 3 1 1 1 | 18 27 1 3 | 18 139 | (-) 27066 | 0.010835 |
| 3 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | -0.011903 |
| 3 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | -0.014578 |
| 3 1 1 1 | 1 27 2 3 | 32 139 | (-) 27080 | 0.007807 |
| 3 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | -0.006412 |
| 3 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | 0.008194 |
| 3 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | -0.014092 |
| 3 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | -0.006395 |
| 3 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | 0.013656 |
| 3 1 1 1 | 7 27 3 3 | 69 139 | (-) 27117 | 0.011129 |
| 3 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | -0.005682 |
| 3 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | 0.005620 |
| 3 1 1 1 | 16 27 3 3 | 78 139 | (-) 27126 | 0.005190 |
| 3 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | -0.005233 |
| 3 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | 0.007575 |
| 3 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | 0.009121 |
| 3 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | -0.013767 |
| 3 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | -0.006359 |
| 3 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | -0.010936 |
| 3 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | 0.013743 |
| 3 1 1 1 | 7 27 4 3 | 100 139 | (+) 27148 | -0.009048 |
| 3 1 1 1 | 7 27 4 3 | 100 139 | (-) 27148 | 0.011091 |
| 3 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | -0.005726 |
| 3 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | 0.005717 |
| 3 1 1 1 | 16 27 4 3 | 109 139 | (-) 27157 | 0.005204 |
| 3 1 1 1 | 9 28 4 3 | 102 140 | (-) 27346 | -0.005163 |
| 3 1 1 1 | 12 28 4 3 | 105 140 | (-) 27349 | 0.007275 |
| 3 1 1 1 | 17 28 4 3 | 110 140 | (-) 27354 | 0.005649 |
| 3 1 1 1 | 19 28 4 3 | 112 140 | (-) 27356 | 0.006900 |
| 3 1 1 1 | 6 30 1 3 | 6 142 | (-) 27642 | 0.005543 |
| 3 1 1 1 | 9 41 4 4 | 102 209 | (-) 40870 | -0.005934 |
| 3 1 1 1 | 13 41 4 4 | 106 209 | (-) 40874 | 0.005600 |
| 3 1 1 1 | 15 41 4 4 | 108 209 | (-) 40876 | 0.005515 |
| 4 1 2 1 | 13 36 1 2 | 137 92 | (-) 17973 | -0.005506 |
| 4 1 2 1 | 1 25 1 3 | 125 137 | (-) 26781 | -0.008228 |
| 4 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | 0.016785 |
| 4 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | 0.020095 |
| 4 1 2 1 | 14 25 1 3 | 138 137 | (-) 26794 | -0.010651 |
| 4 1 2 1 | 16 25 1 3 | 140 137 | (-) 26796 | -0.005591 |
| 1 1 3 1 | 28 36 1 2 | 168 92 | (-) 18004 | -0.005519 |
| 1 1 3 1 | 3 25 1 3 | 143 137 | (-) 26799 | -0.005142 |
| 1 1 3 1 | 27 25 1 3 | 167 137 | (-) 26823 | 0.009054 |
| 1 1 3 1 | 28 25 1 3 | 168 137 | (-) 26824 | -0.011112 |
| 1 1 3 1 | 29 25 1 3 | 169 137 | (-) 26825 | 0.020289 |
| 1 1 3 1 | 30 25 1 3 | 170 137 | (-) 26826 | 0.008039 |
| 1 1 3 1 | 33 25 1 3 | 173 137 | (-) 26829 | -0.019010 |
| 1 1 3 1 | 35 25 1 3 | 175 137 | (-) 26831 | -0.017148 |
| 1 1 3 1 | 36 25 1 3 | 176 137 | (-) 26832 | 0.007595 |
| 1 1 3 1 | 39 25 1 3 | 179 137 | (-) 26835 | 0.005112 |
| 1 1 3 1 | 41 25 1 3 | 181 137 | (-) 26837 | -0.007395 |
| 1 1 3 1 | 43 25 1 3 | 183 137 | (-) 26839 | 0.005993 |
| 1 1 3 1 | 44 25 1 3 | 184 137 | (-) 26840 | -0.007272 |
| 1 1 3 1 | 11 26 1 3 | 151 138 | (-) 27003 | -0.005182 |
| 1 1 3 1 | 17 26 1 3 | 157 138 | (-) 27009 | -0.007118 |
| 1 1 3 1 | 27 26 1 3 | 167 138 | (-) 27019 | -0.006145 |
| 1 1 3 1 | 13 28 1 3 | 153 140 | (-) 27397 | 0.007038 |
| 1 1 3 1 | 17 28 1 3 | 157 140 | (-) 27401 | -0.006650 |
| 1 1 3 1 | 19 28 1 3 | 159 140 | (-) 27403 | -0.005669 |
| 1 1 3 1 | 44 28 1 3 | 184 140 | (-) 27428 | 0.006395 |
| 1 1 3 1 | 48 28 1 3 | 188 140 | (-) 27432 | -0.006684 |
| 1 1 3 1 | 50 28 1 3 | 190 140 | (+) 27434 | 0.005110 |
| 1 1 3 1 | 50 28 1 3 | 190 140 | (-) 27434 | -0.005752 |
| 4 2 1 1 | 6 8 3 4 | 38 101 | (+) 68694 | 0.007882 |
| 4 2 1 1 | 7 8 3 4 | 39 101 | (+) 68695 | -0.009657 |
| 4 2 1 1 | 8 8 3 4 | 40 101 | (+) 68696 | 0.017442 |
| 4 2 1 1 | 9 8 3 4 | 41 101 | (+) 68697 | 0.006966 |
| 4 2 1 1 | 12 8 3 4 | 44 101 | (+) 68700 | -0.015771 |
| 4 2 1 1 | 14 8 3 4 | 46 101 | (+) 68702 | -0.014189 |
| 4 2 1 1 | 15 8 3 4 | 47 101 | (+) 68703 | 0.006534 |
| 4 2 1 1 | 4 8 4 4 | 52 101 | (+) 68708 | -0.005983 |
| 4 2 1 1 | 6 8 4 4 | 54 101 | (+) 68710 | 0.005441 |
| 4 2 1 1 | 7 8 4 4 | 55 101 | (+) 68711 | -0.005396 |
| 4 2 1 1 | 6 11 4 4 | 54 104 | (+) 69088 | 0.005702 |
| 4 2 1 1 | 10 11 4 4 | 58 104 | (+) 69092 | -0.005363 |
| 2 2 3 1 | 13 9 1 4 | 108 102 | (+) 68890 | -0.005521 |
| 2 2 3 1 | 14 9 1 4 | 109 102 | (+) 68891 | 0.007089 |
| 2 2 3 1 | 15 9 1 4 | 110 102 | (+) 68892 | -0.011991 |
| 2 2 3 1 | 16 9 1 4 | 111 102 | (+) 68893 | -0.005609 |
| 2 2 3 1 | 19 9 1 4 | 114 102 | (+) 68896 | 0.011351 |
| 2 2 3 1 | 21 9 1 4 | 116 102 | (+) 68898 | 0.008991 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9440
Printed all single excitations greater than 0.198386
Printed all double excitations greater than 0.005072
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1994 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3810 %
Double Excitation Contribution (+/-): 0.4150 % / 1.2040 %
||T1||/||T2|| : 7.7953
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 141 | | 0.267989 |
| 1 3 | 3 1 | 143 | | 0.763631 |
| 1 3 | 4 1 | 144 | | 0.325848 |
| 1 3 | 7 1 | 147 | | 0.328631 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 9 41 4 4 | 102 209 | (-) 40870 | 0.025828 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9326
Printed all single excitations greater than 0.198374
Printed all double excitations greater than 0.025448
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 74578
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2834107421 7.7119985936
2 0.2846175014 7.7448361827
3 0.3583216799 9.7504289029
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.072656182104609
@@ 4 2 -107.071449422873101
@@ 4 3 -106.997745244331298
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7120 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9296 %
Double Excitation Contribution : 5.0704 %
||T1||/||T2|| : 4.3269
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 96 | | 0.543336 |
| 2 3 | 2 1 | 97 | | -0.358597 |
| 3 2 | 1 1 | 65 | | 0.543335 |
| 3 2 | 2 1 | 66 | | -0.358597 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 13 1 1 3 | 153 63 | 12305 | -0.011054 |
| 1 2 3 1 | 49 1 1 3 | 189 63 | 12341 | 0.011004 |
| 3 1 1 2 | 1 9 3 1 | 63 133 | 25935 | 0.011004 |
| 3 1 1 2 | 1 45 3 1 | 63 169 | 32991 | 0.011054 |
| 4 1 1 1 | 11 35 2 3 | 27 147 | 56839 | -0.010868 |
| 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | -0.014517 |
| 4 1 1 1 | 11 35 3 3 | 43 147 | 56855 | -0.012996 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.017775 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.021283 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.038222 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | -0.015507 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | 0.035960 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.033401 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.015894 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | -0.011171 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | 0.014164 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.013566 |
| 4 1 1 1 | 8 36 2 3 | 24 148 | 56962 | 0.011775 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.015419 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.018061 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.031393 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | -0.012743 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | 0.028551 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.025815 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.012108 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | 0.010887 |
| 4 1 1 1 | 6 36 4 3 | 54 148 | 56992 | -0.010243 |
| 4 1 1 1 | 7 36 4 3 | 55 148 | 56993 | 0.009432 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | 0.015478 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.012594 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.015029 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.025227 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.011292 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.024061 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | -0.020624 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.010916 |
| 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | -0.009938 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | 0.010993 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | 0.018852 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | -0.024629 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | 65768 | 0.016493 |
| 4 1 1 1 | 11 50 1 4 | 11 218 | 65769 | 0.009701 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.019864 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | -0.022617 |
| 4 1 1 1 | 8 50 2 4 | 24 218 | 65782 | 0.011477 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.015419 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.018061 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.031393 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | -0.012743 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.028551 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.025815 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.012108 |
| 4 1 1 1 | 2 52 3 4 | 34 220 | 66044 | -0.009149 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | 66048 | -0.013401 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | 0.015965 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | 66054 | -0.012613 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.013199 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | 0.015478 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | 0.010916 |
| 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | -0.009938 |
| 4 1 1 1 | 1 55 1 4 | 1 223 | 66389 | 0.010354 |
| 4 1 1 1 | 11 55 2 4 | 27 223 | 66415 | 0.009053 |
| 4 1 1 1 | 12 55 2 4 | 28 223 | 66416 | -0.013910 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | 0.012289 |
| 4 1 1 1 | 2 55 3 4 | 34 223 | 66422 | 0.010648 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | 56892 | 0.013160 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | 0.010993 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | 0.018852 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | -0.024629 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | 56902 | 0.016493 |
| 3 1 2 1 | 27 35 1 3 | 91 147 | 56903 | 0.009701 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | -0.019864 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.022617 |
| 3 1 2 1 | 3 37 1 3 | 67 149 | 57131 | 0.009403 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.011350 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.013305 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.020910 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.009886 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.019476 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | -0.015518 |
| 3 1 2 1 | 12 40 1 3 | 76 152 | 57518 | 0.009053 |
| 3 1 2 1 | 13 40 1 3 | 77 152 | 57519 | -0.013910 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | 0.012289 |
| 3 1 2 1 | 19 40 1 3 | 83 152 | 57525 | 0.010647 |
| 3 1 2 1 | 9 49 1 4 | 73 217 | 65705 | -0.010868 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | -0.014517 |
| 3 1 2 1 | 25 49 1 4 | 89 217 | 65721 | -0.012996 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | 0.010887 |
| 3 1 2 1 | 5 50 1 4 | 69 218 | 65827 | -0.010243 |
| 3 1 2 1 | 6 50 1 4 | 70 218 | 65828 | 0.009432 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.017775 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.021283 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.038222 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | -0.015507 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.035960 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.033401 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.015894 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.011350 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.013305 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | 0.020910 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.009886 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.019476 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | -0.015518 |
| 2 1 3 1 | 9 35 1 3 | 104 147 | 56916 | 0.011477 |
| 2 1 3 1 | 19 37 1 3 | 114 149 | 57178 | -0.009149 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | 57182 | -0.013401 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | 0.015965 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | 57188 | -0.012613 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | 0.013199 |
| 2 1 3 1 | 13 40 1 3 | 108 152 | 57550 | -0.012180 |
| 2 1 3 1 | 17 40 1 3 | 112 152 | 57554 | 0.010354 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | 65758 | 0.013160 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | -0.011171 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.014164 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.013566 |
| 2 1 3 1 | 6 50 1 4 | 101 218 | 65859 | 0.011775 |
| 2 1 3 1 | 18 51 1 4 | 113 219 | 65997 | 0.009403 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | 0.012594 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.015029 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | 0.025227 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.011292 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.024061 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | -0.020624 |
| 2 1 3 1 | 28 54 1 4 | 123 222 | 66385 | -0.012180 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9407
Printed all single excitations greater than 0.194864
Printed all double excitations greater than 0.009007
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7448 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1433 %
Double Excitation Contribution : 4.8567 %
||T1||/||T2|| : 4.4261
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 96 | | -0.545602 |
| 2 3 | 2 1 | 97 | | 0.357698 |
| 3 2 | 1 1 | 65 | | 0.545602 |
| 3 2 | 2 1 | 66 | | -0.357698 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 13 1 1 3 | 153 63 | 12305 | -0.011119 |
| 1 2 3 1 | 49 1 1 3 | 189 63 | 12341 | 0.011119 |
| 3 1 1 2 | 1 9 3 1 | 63 133 | 25935 | -0.011119 |
| 3 1 1 2 | 1 45 3 1 | 63 169 | 32991 | -0.011119 |
| 4 1 1 1 | 11 35 2 3 | 27 147 | 56839 | -0.010887 |
| 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | -0.008949 |
| 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | -0.014561 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | -0.008871 |
| 4 1 1 1 | 11 35 3 3 | 43 147 | 56855 | -0.013045 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.015253 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.019664 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.037429 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | -0.015017 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | 0.035769 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.033426 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.015841 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | -0.011157 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | 0.014139 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.013580 |
| 4 1 1 1 | 8 36 2 3 | 24 148 | 56962 | 0.011767 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.015253 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.017887 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.031280 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | -0.012683 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | 0.028609 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.025958 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.012145 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | 0.010944 |
| 4 1 1 1 | 6 36 4 3 | 54 148 | 56992 | -0.010308 |
| 4 1 1 1 | 7 36 4 3 | 55 148 | 56993 | 0.009502 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | 0.015461 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.009260 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.012886 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.023954 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.010641 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.023601 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | -0.020426 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.010756 |
| 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | -0.009815 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | -0.011037 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | -0.018930 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | 0.024742 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | 65768 | -0.016566 |
| 4 1 1 1 | 11 50 1 4 | 11 218 | 65769 | -0.009752 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | 0.019960 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.022721 |
| 4 1 1 1 | 8 50 2 4 | 24 218 | 65782 | -0.011528 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | 0.015253 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | -0.017887 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.031280 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.012683 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.028609 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | -0.025958 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | 0.012145 |
| 4 1 1 1 | 2 52 3 4 | 34 220 | 66044 | 0.009124 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | 66048 | 0.013378 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | -0.015941 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | 66054 | 0.012604 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.013186 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | -0.015461 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.010756 |
| 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | 0.009815 |
| 4 1 1 1 | 1 55 1 4 | 1 223 | 66389 | -0.010081 |
| 4 1 1 1 | 12 55 2 4 | 28 223 | 66416 | 0.011459 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | -0.011404 |
| 4 1 1 1 | 2 55 3 4 | 34 223 | 66422 | -0.010284 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | 56892 | 0.013211 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | 0.011037 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | 0.018930 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | -0.024742 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | 56902 | 0.016566 |
| 3 1 2 1 | 27 35 1 3 | 91 147 | 56903 | 0.009752 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | -0.019960 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.022721 |
| 3 1 2 1 | 3 37 1 3 | 67 149 | 57131 | 0.009361 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.011036 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.012886 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.020545 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.009634 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.019336 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | -0.015527 |
| 3 1 2 1 | 13 40 1 3 | 77 152 | 57519 | -0.011459 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | 0.011404 |
| 3 1 2 1 | 19 40 1 3 | 83 152 | 57525 | 0.010284 |
| 3 1 2 1 | 9 49 1 4 | 73 217 | 65705 | 0.010887 |
| 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | 0.008949 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | 0.014561 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | 0.008871 |
| 3 1 2 1 | 25 49 1 4 | 89 217 | 65721 | 0.013045 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | -0.010944 |
| 3 1 2 1 | 5 50 1 4 | 69 218 | 65827 | 0.010308 |
| 3 1 2 1 | 6 50 1 4 | 70 218 | 65828 | -0.009502 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | 0.015253 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | -0.019664 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.037429 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.015017 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.035769 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | -0.033426 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | 0.015841 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.011036 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | 0.012886 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.020545 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.009634 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.019336 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | 0.015527 |
| 2 1 3 1 | 9 35 1 3 | 104 147 | 56916 | 0.011528 |
| 2 1 3 1 | 19 37 1 3 | 114 149 | 57178 | -0.009124 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | 57182 | -0.013378 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | 0.015941 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | 57188 | -0.012604 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | 0.013186 |
| 2 1 3 1 | 13 40 1 3 | 108 152 | 57550 | -0.011459 |
| 2 1 3 1 | 17 40 1 3 | 112 152 | 57554 | 0.010081 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | 65758 | -0.013211 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | 0.011157 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | -0.014139 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | 0.013580 |
| 2 1 3 1 | 6 50 1 4 | 101 218 | 65859 | -0.011767 |
| 2 1 3 1 | 18 51 1 4 | 113 219 | 65997 | -0.009361 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.009260 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | 0.012886 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.023954 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.010641 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.023601 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | 0.020426 |
| 2 1 3 1 | 28 54 1 4 | 123 222 | 66385 | 0.011459 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9420
Printed all single excitations greater than 0.195083
Printed all double excitations greater than 0.008815
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.7504 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1152 %
Double Excitation Contribution : 4.8848 %
||T1||/||T2|| : 4.4126
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 96 | | 0.403365 |
| 2 3 | 2 1 | 97 | | 0.523713 |
| 3 2 | 1 1 | 65 | | 0.403433 |
| 3 2 | 2 1 | 66 | | 0.523803 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 13 2 1 3 | 153 64 | 12501 | -0.010634 |
| 1 2 3 1 | 49 2 1 3 | 189 64 | 12537 | 0.010618 |
| 3 1 1 2 | 2 9 3 1 | 64 133 | 25936 | 0.010616 |
| 3 1 1 2 | 2 45 3 1 | 64 169 | 32992 | 0.010633 |
| 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | -0.010993 |
| 4 1 1 1 | 11 35 3 3 | 43 147 | 56855 | -0.009819 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.013101 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.013302 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.028181 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | -0.009830 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | 0.026228 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.026397 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.011366 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | 0.009944 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.010904 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.011221 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.010083 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.022796 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | 0.020282 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.020843 |
| 4 1 1 1 | 13 37 4 3 | 61 149 | 57125 | -0.010447 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | -0.022157 |
| 4 1 1 1 | 12 38 1 3 | 12 150 | 57202 | 0.011289 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | -0.014468 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | 0.021279 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.036246 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.015448 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.034666 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | 0.031950 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | -0.015492 |
| 4 1 1 1 | 5 38 4 3 | 53 150 | 57243 | -0.010866 |
| 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | 0.013797 |
| 4 1 1 1 | 9 38 4 3 | 57 150 | 57247 | -0.013041 |
| 4 1 1 1 | 10 38 4 3 | 58 150 | 57248 | 0.011449 |
| 4 1 1 1 | 16 43 1 3 | 16 155 | 57836 | 0.009928 |
| 4 1 1 1 | 4 43 2 3 | 20 155 | 57840 | -0.010138 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | 0.012945 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | -0.018656 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | 65768 | 0.010467 |
| 4 1 1 1 | 11 50 1 4 | 11 218 | 65769 | 0.009193 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.014796 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | -0.016361 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.011219 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.010081 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.022792 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.020278 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.020839 |
| 4 1 1 1 | 2 52 3 4 | 34 220 | 66044 | 0.012748 |
| 4 1 1 1 | 4 52 3 4 | 36 220 | 66046 | 0.010619 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | 66048 | 0.018379 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | -0.023780 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | 66054 | 0.016407 |
| 4 1 1 1 | 13 52 3 4 | 45 220 | 66055 | 0.009026 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.019414 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | -0.022153 |
| 4 1 1 1 | 10 52 4 4 | 58 220 | 66068 | 0.011287 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.015489 |
| 4 1 1 1 | 4 53 1 4 | 4 221 | 66140 | -0.010864 |
| 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | 0.013794 |
| 4 1 1 1 | 8 53 1 4 | 8 221 | 66144 | -0.013039 |
| 4 1 1 1 | 9 53 1 4 | 9 221 | 66145 | 0.011447 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | 56892 | 0.009212 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | 0.012947 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | -0.018660 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | 56902 | 0.010469 |
| 3 1 2 1 | 27 35 1 3 | 91 147 | 56903 | 0.009194 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | -0.014798 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.016363 |
| 3 1 2 1 | 3 37 1 3 | 67 149 | 57131 | -0.013982 |
| 3 1 2 1 | 13 37 1 3 | 77 149 | 57141 | -0.012603 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | -0.011500 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | 0.018382 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.029467 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.012949 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.027511 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | 0.024546 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | -0.011912 |
| 3 1 2 1 | 22 38 1 3 | 86 150 | 57276 | 0.010664 |
| 3 1 2 1 | 24 38 1 3 | 88 150 | 57278 | -0.009839 |
| 3 1 2 1 | 25 38 1 3 | 89 150 | 57279 | 0.009197 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | -0.010991 |
| 3 1 2 1 | 25 49 1 4 | 89 217 | 65721 | -0.009817 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.013099 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.013299 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.028176 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | -0.009828 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.026224 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.026392 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.011364 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.011498 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | 0.018378 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.029462 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.012947 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.027506 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | 0.024541 |
| 2 1 3 1 | 19 37 1 3 | 114 149 | 57178 | 0.012750 |
| 2 1 3 1 | 21 37 1 3 | 116 149 | 57180 | 0.010621 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | 57182 | 0.018383 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | -0.023784 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | 57188 | 0.016410 |
| 2 1 3 1 | 30 37 1 3 | 125 149 | 57189 | 0.009028 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.019417 |
| 2 1 3 1 | 16 42 1 3 | 111 154 | 57805 | 0.012142 |
| 2 1 3 1 | 20 42 1 3 | 115 154 | 57809 | -0.012262 |
| 2 1 3 1 | 22 42 1 3 | 117 154 | 57811 | -0.009640 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | 65758 | 0.009211 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.009942 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.010902 |
| 2 1 3 1 | 12 51 1 4 | 107 219 | 65991 | -0.010445 |
| 2 1 3 1 | 18 51 1 4 | 113 219 | 65997 | -0.013979 |
| 2 1 3 1 | 28 51 1 4 | 123 219 | 66007 | -0.012600 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.011910 |
| 2 1 3 1 | 6 52 1 4 | 101 220 | 66111 | 0.010663 |
| 2 1 3 1 | 8 52 1 4 | 103 220 | 66113 | -0.009838 |
| 2 1 3 1 | 9 52 1 4 | 104 220 | 66114 | 0.009195 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.014465 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | 0.021276 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.036239 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.015445 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.034660 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | 0.031944 |
| 4 2 1 2 | 15 1 2 1 | 31 225 | 66671 | 0.009927 |
| 4 2 1 2 | 3 1 3 1 | 35 225 | 66675 | -0.010136 |
| 4 2 1 2 | 14 1 4 1 | 62 225 | 66702 | 0.012140 |
| 3 2 2 2 | 2 1 1 1 | 66 225 | 66706 | -0.012260 |
| 3 2 2 2 | 4 1 1 1 | 68 225 | 66708 | -0.009638 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9545
Printed all single excitations greater than 0.195054
Printed all double excitations greater than 0.008841
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 149030
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2807458891 7.6394842539
2 0.2842856354 7.7358056513
3 0.3578044786 9.7363551401
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.075321035135744
@@ 4 2 -107.071781288805298
@@ 4 3 -106.998262445613051
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6395 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4109 %
Double Excitation Contribution (+/-): 0.3854 % / 1.2037 %
||T1||/||T2|| : 7.8696
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 96 | | 0.543170 |
| 2 3 | 2 1 | 97 | | -0.367918 |
| 2 3 | 3 1 | 98 | | 0.203759 |
| 3 2 | 1 1 | 65 | | 0.543169 |
| 3 2 | 2 1 | 66 | | -0.367918 |
| 3 2 | 3 1 | 67 | | 0.203758 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 13 1 1 3 | 153 63 | (-) 12305 | 0.005472 |
| 1 2 3 1 | 49 1 1 3 | 189 63 | (-) 12341 | -0.005526 |
| 3 1 1 2 | 1 9 3 1 | 63 133 | (-) 25935 | 0.005526 |
| 3 1 1 2 | 1 45 3 1 | 63 169 | (-) 32991 | 0.005472 |
| 4 1 1 1 | 11 35 2 3 | 27 147 | (-) 56839 | 0.005429 |
| 4 1 1 1 | 1 35 3 3 | 33 147 | (+) 56845 | -0.005353 |
| 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | 0.007260 |
| 4 1 1 1 | 11 35 3 3 | 43 147 | (-) 56855 | 0.006504 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.007502 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.009681 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.018523 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | 0.007433 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | -0.017807 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.016671 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.007901 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | 0.005575 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | -0.007074 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | (-) 56961 | 0.006777 |
| 4 1 1 1 | 8 36 2 3 | 24 148 | (-) 56962 | -0.005903 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.006011 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.007872 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.011024 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.015002 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | 0.005993 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | 0.011346 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | -0.014071 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.010517 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.012869 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.005996 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | (-) 56990 | -0.005422 |
| 4 1 1 1 | 6 36 4 3 | 54 148 | (-) 56992 | 0.005114 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | 0.006635 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | -0.008006 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.006450 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.012187 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.005349 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.012116 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | 0.010565 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.005528 |
| 4 1 1 1 | 7 38 4 3 | 55 150 | (-) 57245 | 0.005084 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | -0.005535 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | 0.008057 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | -0.009490 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | -0.010370 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | 0.012368 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | (+) 65768 | 0.007000 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | (-) 65768 | -0.008300 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.008155 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.009968 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.009383 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.011354 |
| 4 1 1 1 | 8 50 2 4 | 24 218 | (-) 65782 | -0.005760 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.006011 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.007872 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.015002 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.005993 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.014071 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.012869 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.005996 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | (+) 66048 | -0.005744 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | 0.006973 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | 0.006773 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | -0.008277 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | (+) 66054 | -0.005571 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | (-) 66054 | 0.006539 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | 0.005553 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | -0.006827 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | 0.006634 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | -0.008006 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | -0.005528 |
| 4 1 1 1 | 6 53 1 4 | 6 221 | (-) 66142 | 0.005084 |
| 4 1 1 1 | 1 55 1 4 | 1 223 | (-) 66389 | -0.005127 |
| 4 1 1 1 | 12 55 2 4 | 28 223 | (-) 66416 | 0.006152 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | -0.006321 |
| 4 1 1 1 | 2 55 3 4 | 34 223 | (-) 66422 | -0.005879 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | (+) 56892 | 0.005594 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | (-) 56892 | -0.006638 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | -0.005535 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | 0.008057 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | -0.009490 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.010369 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.012368 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | (+) 56902 | 0.007000 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | (-) 56902 | -0.008300 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.008155 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.009968 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.009383 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.011354 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.005315 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.006128 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.009827 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.007583 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.009726 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | (+) 57270 | -0.006305 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | 0.007934 |
| 3 1 2 1 | 13 40 1 3 | 77 152 | (-) 57519 | 0.006152 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | -0.006321 |
| 3 1 2 1 | 19 40 1 3 | 83 152 | (-) 57525 | -0.005879 |
| 3 1 2 1 | 9 49 1 4 | 73 217 | (-) 65705 | 0.005429 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | (+) 65711 | -0.005353 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | 0.007260 |
| 3 1 2 1 | 25 49 1 4 | 89 217 | (-) 65721 | 0.006504 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | (-) 65825 | -0.005422 |
| 3 1 2 1 | 5 50 1 4 | 69 218 | (-) 65827 | 0.005114 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.007502 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.009681 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.018523 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.007433 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.017807 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.016671 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.007901 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.005315 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | -0.009827 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.009726 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | 0.007934 |
| 2 1 3 1 | 9 35 1 3 | 104 147 | (-) 56916 | -0.005760 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | (+) 57182 | -0.005744 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | 0.006973 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.006773 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.008277 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | (+) 57188 | -0.005571 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | (-) 57188 | 0.006539 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | 0.005553 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | -0.006827 |
| 2 1 3 1 | 17 40 1 3 | 112 152 | (-) 57554 | -0.005127 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | (+) 65758 | 0.005594 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | (-) 65758 | -0.006638 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | 0.005575 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | -0.007074 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | (-) 65858 | 0.006777 |
| 2 1 3 1 | 6 50 1 4 | 101 218 | (-) 65859 | -0.005903 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.006450 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | -0.012187 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.005349 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.012116 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | 0.010565 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.011024 |
| 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | -0.006128 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.011346 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.007583 |
| 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.010517 |
| 3 2 2 2 | 10 12 1 1 | 74 236 | (+) 68100 | 0.006304 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.198405
Printed all double excitations greater than 0.005042
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7358 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3446 %
Double Excitation Contribution (+/-): 0.3959 % / 1.2595 %
||T1||/||T2|| : 7.7076
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 96 | | -0.553989 |
| 2 3 | 2 1 | 97 | | 0.363637 |
| 3 2 | 1 1 | 65 | | 0.553988 |
| 3 2 | 2 1 | 66 | | -0.363630 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 13 1 1 3 | 153 63 | (-) 12305 | 0.005605 |
| 1 2 3 1 | 49 1 1 3 | 189 63 | (-) 12341 | -0.005605 |
| 3 1 1 2 | 1 9 3 1 | 63 133 | (-) 25935 | -0.005605 |
| 3 1 1 2 | 1 45 3 1 | 63 169 | (-) 32991 | -0.005605 |
| 4 1 1 1 | 11 35 2 3 | 27 147 | (-) 56839 | 0.005545 |
| 4 1 1 1 | 1 35 3 3 | 33 147 | (+) 56845 | -0.005461 |
| 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | 0.007400 |
| 4 1 1 1 | 11 35 3 3 | 43 147 | (-) 56855 | 0.006623 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.008966 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.010741 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.019385 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | 0.007856 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | -0.018311 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.017050 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.008102 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | 0.005705 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | -0.007236 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | (-) 56961 | 0.006928 |
| 4 1 1 1 | 8 36 2 3 | 24 148 | (-) 56962 | -0.006029 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.006239 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.008153 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.011573 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.015419 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | 0.006156 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | 0.011855 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | -0.014347 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.010873 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.013083 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.006099 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | (-) 56990 | -0.005498 |
| 4 1 1 1 | 6 36 4 3 | 54 148 | (-) 56992 | 0.005196 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | 0.006515 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | -0.007870 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.006257 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.007447 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.012655 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.005614 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.012159 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | 0.010482 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.005519 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | 0.005629 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | -0.008191 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | 0.009644 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | 0.010544 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | -0.012579 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | (+) 65768 | -0.007098 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | (-) 65768 | 0.008424 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.008288 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.010139 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.009530 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.011541 |
| 4 1 1 1 | 8 50 2 4 | 24 218 | (-) 65782 | 0.005855 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | -0.006239 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | 0.008153 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.015420 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.006156 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.014347 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | 0.013083 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.006098 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | (+) 66048 | 0.005659 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | -0.006864 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | -0.006655 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | 0.008138 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | (+) 66054 | 0.005478 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | (-) 66054 | -0.006433 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | -0.005455 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.006717 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | -0.006516 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | 0.007870 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.005519 |
| 4 1 1 1 | 12 55 2 4 | 28 223 | (-) 66416 | -0.006817 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | 0.006192 |
| 4 1 1 1 | 2 55 3 4 | 34 223 | (-) 66422 | 0.005505 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | (+) 56892 | 0.005691 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | (-) 56892 | -0.006751 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | -0.005629 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | 0.008191 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | -0.009644 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.010544 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.012580 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | (+) 56902 | 0.007098 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | (-) 56902 | -0.008424 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.008288 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.010139 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.009530 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.011541 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.005452 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.006308 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.009855 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.007814 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.009634 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | (+) 57270 | -0.006328 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | 0.007770 |
| 3 1 2 1 | 13 40 1 3 | 77 152 | (-) 57519 | 0.006817 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | -0.006191 |
| 3 1 2 1 | 19 40 1 3 | 83 152 | (-) 57525 | -0.005504 |
| 3 1 2 1 | 9 49 1 4 | 73 217 | (-) 65705 | -0.005545 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | (+) 65711 | 0.005461 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | -0.007400 |
| 3 1 2 1 | 25 49 1 4 | 89 217 | (-) 65721 | -0.006623 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | (-) 65825 | 0.005498 |
| 3 1 2 1 | 5 50 1 4 | 69 218 | (-) 65827 | -0.005196 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | -0.008966 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | 0.010741 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.019386 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.007856 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.018311 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | 0.017050 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.008102 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.005452 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.009855 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.009634 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | -0.007770 |
| 2 1 3 1 | 9 35 1 3 | 104 147 | (-) 56916 | -0.005855 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | (+) 57182 | -0.005659 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | 0.006864 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.006655 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.008138 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | (+) 57188 | -0.005478 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | (-) 57188 | 0.006433 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | 0.005455 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | -0.006717 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | (+) 65758 | -0.005691 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | (-) 65758 | 0.006751 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | -0.005705 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | 0.007236 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | (-) 65858 | -0.006928 |
| 2 1 3 1 | 6 50 1 4 | 101 218 | (-) 65859 | 0.006029 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.006257 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.007447 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.012654 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.005614 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.012159 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | -0.010482 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.011573 |
| 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.006308 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.011855 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.007814 |
| 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | 0.010873 |
| 3 2 2 2 | 10 12 1 1 | 74 236 | (+) 68100 | -0.006328 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9431
Printed all single excitations greater than 0.198338
Printed all double excitations greater than 0.005147
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.7364 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3213 %
Double Excitation Contribution (+/-): 0.4377 % / 1.2410 %
||T1||/||T2|| : 7.6531
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 96 | | 0.421300 |
| 2 3 | 2 1 | 97 | | 0.521179 |
| 3 2 | 1 1 | 65 | | 0.422224 |
| 3 2 | 2 1 | 66 | | 0.522485 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 13 2 1 3 | 153 64 | (-) 12501 | 0.005276 |
| 1 2 3 1 | 49 2 1 3 | 189 64 | (-) 12537 | -0.005308 |
| 3 1 1 2 | 2 9 3 1 | 64 133 | (-) 25936 | 0.005294 |
| 3 1 1 2 | 2 45 3 1 | 64 169 | (-) 32992 | 0.005262 |
| 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | 0.005748 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.005840 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.008322 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.014869 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | 0.005685 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | -0.013857 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.013779 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.005999 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | -0.005226 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | (-) 56961 | 0.005699 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.011026 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.006956 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.010974 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.012073 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | -0.005371 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | 0.009266 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | -0.010773 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.009164 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.010866 |
| 4 1 1 1 | 13 37 4 3 | 61 149 | (-) 57125 | 0.005220 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | -0.009130 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | 0.011082 |
| 4 1 1 1 | 12 38 1 3 | 12 150 | (-) 57202 | -0.005646 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | 0.008481 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | -0.008906 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.017897 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.007035 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.017114 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | -0.015944 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | 0.007652 |
| 4 1 1 1 | 5 38 4 3 | 53 150 | (-) 57243 | 0.005396 |
| 4 1 1 1 | 7 38 4 3 | 55 150 | (-) 57245 | -0.006855 |
| 4 1 1 1 | 9 38 4 3 | 57 150 | (-) 57247 | 0.006494 |
| 4 1 1 1 | 10 38 4 3 | 58 150 | (-) 57248 | -0.005716 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | 0.005905 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | -0.006748 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | -0.008306 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | 0.009714 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | (-) 65768 | -0.005473 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.006344 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.007712 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.007021 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.008532 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.006941 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.012047 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.010750 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.010841 |
| 4 1 1 1 | 2 52 3 4 | 34 220 | (+) 66044 | 0.005371 |
| 4 1 1 1 | 2 52 3 4 | 34 220 | (-) 66044 | -0.006382 |
| 4 1 1 1 | 4 52 3 4 | 36 220 | (-) 66046 | -0.005333 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | (+) 66048 | 0.007660 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | -0.009201 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | -0.009880 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | 0.011876 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | (+) 66054 | 0.006862 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | (-) 66054 | -0.008198 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | -0.007885 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.009688 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | -0.009107 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | 0.011054 |
| 4 1 1 1 | 10 52 4 4 | 58 220 | (-) 66068 | -0.005631 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.007632 |
| 4 1 1 1 | 4 53 1 4 | 4 221 | (-) 66140 | 0.005382 |
| 4 1 1 1 | 6 53 1 4 | 6 221 | (-) 66142 | -0.006838 |
| 4 1 1 1 | 8 53 1 4 | 8 221 | (-) 66144 | 0.006477 |
| 4 1 1 1 | 9 53 1 4 | 9 221 | (-) 66145 | -0.005702 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | 0.005917 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | -0.006762 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.008324 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.009734 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | (-) 56902 | -0.005484 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.006358 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.007729 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.007036 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.008551 |
| 3 1 2 1 | 3 37 1 3 | 67 149 | (-) 57131 | 0.006978 |
| 3 1 2 1 | 13 37 1 3 | 77 149 | (-) 57141 | 0.006292 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | 0.007368 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | -0.007063 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | -0.011656 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.014510 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.005674 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.010867 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.013532 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | (+) 57270 | 0.010020 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | -0.012269 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | 0.005865 |
| 3 1 2 1 | 22 38 1 3 | 86 150 | (-) 57276 | -0.005286 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | 0.005735 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.005826 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.008305 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.014837 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.005674 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.013827 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.013749 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.005987 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.011001 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | 0.007350 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.007045 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.014474 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.005660 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.013496 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | -0.012238 |
| 2 1 3 1 | 19 37 1 3 | 114 149 | (+) 57178 | 0.005385 |
| 2 1 3 1 | 19 37 1 3 | 114 149 | (-) 57178 | -0.006397 |
| 2 1 3 1 | 21 37 1 3 | 116 149 | (-) 57180 | -0.005346 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | (+) 57182 | 0.007679 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | -0.009223 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | -0.009905 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | 0.011906 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | (+) 57188 | 0.006880 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | (-) 57188 | -0.008219 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | -0.007905 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.009713 |
| 2 1 3 1 | 16 42 1 3 | 111 154 | (-) 57805 | -0.005989 |
| 2 1 3 1 | 20 42 1 3 | 115 154 | (-) 57809 | 0.006054 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | -0.005215 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | (-) 65858 | 0.005686 |
| 2 1 3 1 | 12 51 1 4 | 107 219 | (-) 65991 | 0.005207 |
| 2 1 3 1 | 18 51 1 4 | 113 219 | (-) 65997 | 0.006961 |
| 2 1 3 1 | 28 51 1 4 | 123 219 | (-) 66007 | 0.006276 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.005850 |
| 2 1 3 1 | 6 52 1 4 | 101 220 | (-) 66111 | -0.005272 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.008465 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.008881 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.017854 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.007017 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.017069 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | -0.015903 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.010953 |
| 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.011624 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.005359 |
| 4 2 1 2 | 14 1 4 1 | 62 225 | (-) 66702 | -0.005974 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.009246 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.010839 |
| 3 2 2 2 | 2 1 1 1 | 66 225 | (-) 66706 | 0.006040 |
| 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.009143 |
| 3 2 2 2 | 10 12 1 1 | 74 236 | (+) 68100 | -0.009995 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9550
Printed all single excitations greater than 0.198314
Printed all double excitations greater than 0.005183
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 286
Number of t2 amplitudes : 87654
Total number of amplitudes in ccsd : 87940
Iter. 1: Coupled cluster RSTAR energy : -107.3560669242457806
Iter. 1: Coupled cluster CC3 energy : -107.3681743308068945
Iter. 2: Coupled cluster CC3 energy : -107.3674307279153481
Iter. 3: Coupled cluster CC3 energy : -107.3675619282116855
Iter. 4: Coupled cluster CC3 energy : -107.3676721873167139
Iter. 5: Coupled cluster CC3 energy : -107.3676896477389420
Iter. 6: Coupled cluster CC3 energy : -107.3676769291316191
Iter. 7: Coupled cluster CC3 energy : -107.3676774806857139
Iter. 8: Coupled cluster CC3 energy : -107.3676789563366327
Iter. 9: Coupled cluster CC3 energy : -107.3676785608109299
Iter. 10: Coupled cluster CC3 energy : -107.3676786942451997
Iter. 11: Coupled cluster CC3 energy : -107.3676787419559702
Iter. 12: Coupled cluster CC3 energy : -107.3676786956066280
Iter. 13: Coupled cluster CC3 energy : -107.3676786935914720
CC3 energy converged to within 0.10D-07 is -107.367678693591
Final 2-norm of the CC vector function: 2.82226392D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9824892127
Total RSTAR energy: -107.3560669242
Total CC3 energy: -107.3676786936
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 87940
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.297700
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2360964161 6.4245102891
2 0.2802698972 7.6265318551
3 0.2904152482 7.9026008979
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.131582277491248
@@ 1 2 -107.087408796396787
@@ 1 3 -107.077263445439257
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4245 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9332 %
Double Excitation Contribution : 10.0668 %
||T1||/||T2|| : 2.9889
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | 0.814472 |
| 1 1 | 2 4 | 170 | | 0.416469 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 11 1 4 4 | 179 169 | 16100 | -0.068841 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | 25820 | -0.086160 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | 26734 | 0.065300 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | 33322 | -0.086160 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | 34360 | 0.065300 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9300
Printed all single excitations greater than 0.189666
Printed all double excitations greater than 0.063457
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6265 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8153 %
Double Excitation Contribution : 9.1847 %
||T1||/||T2|| : 3.1445
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 225 | | 0.530180 |
| 2 2 | 2 1 | 226 | | -0.353655 |
| 3 3 | 1 1 | 256 | | -0.530180 |
| 3 3 | 2 1 | 257 | | 0.353655 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | -0.068675 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | 0.068675 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9065
Printed all single excitations greater than 0.190594
Printed all double excitations greater than 0.060612
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.9026 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.1022 %
Double Excitation Contribution : 10.8978 %
||T1||/||T2|| : 2.8594
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 225 | | 0.561533 |
| 2 2 | 2 1 | 226 | | -0.326163 |
| 3 3 | 1 1 | 256 | | 0.561533 |
| 3 3 | 2 1 | 257 | | -0.326163 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | -0.070850 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | -0.070850 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9238
Printed all single excitations greater than 0.188788
Printed all double excitations greater than 0.066024
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= 0.290415
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.236129 6.425387
2 0.280287 7.627001
3 0.290457 7.903731
Converged root to diff. -0.000042 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -107.077221928944240
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4254 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9717 %
Double Excitation Contribution : 10.0283 %
||T1||/||T2|| : 2.9953
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | 0.814651 |
| 1 1 | 2 4 | 170 | | 0.416544 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 11 1 4 4 | 179 169 | 16100 | -0.068738 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | 25820 | -0.085892 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | 26734 | 0.065197 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | 33322 | -0.085892 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | 34360 | 0.065197 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9301
Printed all single excitations greater than 0.189707
Printed all double excitations greater than 0.063335
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6270 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8417 %
Double Excitation Contribution : 9.1583 %
||T1||/||T2|| : 3.1495
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 225 | | 0.530267 |
| 2 2 | 2 1 | 226 | | -0.353705 |
| 3 3 | 1 1 | 256 | | -0.530267 |
| 3 3 | 2 1 | 257 | | 0.353705 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | -0.068534 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | 0.068534 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9066
Printed all single excitations greater than 0.190622
Printed all double excitations greater than 0.060525
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.9037 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.1458 %
Double Excitation Contribution : 10.8542 %
||T1||/||T2|| : 2.8658
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 225 | | 0.561679 |
| 2 2 | 2 1 | 226 | | -0.326228 |
| 3 3 | 1 1 | 256 | | 0.561679 |
| 3 3 | 2 1 | 257 | | -0.326228 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | -0.070681 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | -0.070681 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9240
Printed all single excitations greater than 0.188834
Printed all double excitations greater than 0.065891
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= 0.280287
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.236176 6.426673
2 0.280310 7.627616
Converged root to diff. -0.000023 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -107.087368965880870
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4267 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0241 %
Double Excitation Contribution : 9.9759 %
||T1||/||T2|| : 3.0040
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | 0.814899 |
| 1 1 | 2 4 | 170 | | 0.416651 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 11 1 4 4 | 179 169 | 16100 | -0.068602 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | 25820 | -0.085524 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | 26734 | 0.065054 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | 33322 | -0.085524 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | 34360 | 0.065054 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9303
Printed all single excitations greater than 0.189762
Printed all double excitations greater than 0.063169
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6276 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8779 %
Double Excitation Contribution : 9.1221 %
||T1||/||T2|| : 3.1563
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 225 | | 0.530387 |
| 2 2 | 2 1 | 226 | | -0.353767 |
| 3 3 | 1 1 | 256 | | -0.530387 |
| 3 3 | 2 1 | 257 | | 0.353767 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | -0.068339 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | 0.068339 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9068
Printed all single excitations greater than 0.190660
Printed all double excitations greater than 0.060406
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.236176
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.236378 6.432182
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.236378
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.236378 6.432181
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 -107.131300382617184
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4322 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2401 %
Double Excitation Contribution : 9.7599 %
||T1||/||T2|| : 3.0407
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | 0.815723 |
| 1 1 | 2 4 | 170 | | 0.417165 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 11 1 4 4 | 179 169 | 16100 | -0.068034 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | 25820 | -0.083973 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | 26734 | 0.064434 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | 33322 | -0.083973 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | 34360 | 0.064434 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9308
Printed all single excitations greater than 0.189990
Printed all double excitations greater than 0.062482
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 175594
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.280748
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2336903035 6.3590366342
2 0.2746977339 7.4749055799
3 0.2785582924 7.5799567194
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.133988390108442
@@ 1 2 -107.092980959650319
@@ 1 3 -107.089120401188566
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3590 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2026 %
Double Excitation Contribution (+/-): 1.3500 % / 2.4474 %
||T1||/||T2|| : 5.0333
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | 0.827768 |
| 1 1 | 2 4 | 170 | | 0.434316 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | -0.040316 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | -0.043324 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | -0.040316 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | -0.043324 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9385
Printed all single excitations greater than 0.196166
Printed all double excitations greater than 0.038974
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4749 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9264 %
Double Excitation Contribution (+/-): 1.3117 % / 1.7618 %
||T1||/||T2|| : 5.6156
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 225 | | 0.525414 |
| 2 2 | 2 1 | 226 | | -0.368484 |
| 2 2 | 3 1 | 227 | | 0.214186 |
| 3 3 | 1 1 | 256 | | 0.525414 |
| 3 3 | 2 1 | 257 | | -0.368484 |
| 3 3 | 3 1 | 258 | | 0.214186 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 13 1 3 | 225 125 | (-) 25325 | 0.008066 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | 0.010569 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | -0.008310 |
| 2 1 2 1 | 1 2 1 4 | 225 170 | (-) 25370 | 0.007029 |
| 2 1 2 1 | 1 4 1 4 | 225 172 | (+) 25372 | 0.011572 |
| 2 1 2 1 | 1 4 1 4 | 225 172 | (-) 25372 | -0.011899 |
| 2 1 2 1 | 2 4 1 4 | 226 172 | (+) 25597 | -0.007869 |
| 2 1 2 1 | 2 4 1 4 | 226 172 | (-) 25597 | 0.008328 |
| 2 1 2 1 | 1 6 1 4 | 225 174 | (+) 25374 | 0.009269 |
| 2 1 2 1 | 1 6 1 4 | 225 174 | (-) 25374 | -0.010060 |
| 2 1 2 1 | 1 8 1 4 | 225 176 | (+) 25376 | 0.014158 |
| 2 1 2 1 | 1 8 1 4 | 225 176 | (-) 25376 | -0.014800 |
| 2 1 2 1 | 2 8 1 4 | 226 176 | (+) 25601 | -0.010254 |
| 2 1 2 1 | 2 8 1 4 | 226 176 | (-) 25601 | 0.010667 |
| 2 1 2 1 | 1 11 1 4 | 225 179 | (+) 25379 | -0.016290 |
| 2 1 2 1 | 1 11 1 4 | 225 179 | (-) 25379 | 0.017859 |
| 2 1 2 1 | 2 11 1 4 | 226 179 | (+) 25604 | 0.010844 |
| 2 1 2 1 | 2 11 1 4 | 226 179 | (-) 25604 | -0.011924 |
| 2 1 2 1 | 1 14 1 4 | 225 182 | (+) 25382 | 0.010137 |
| 2 1 2 1 | 1 14 1 4 | 225 182 | (-) 25382 | -0.011068 |
| 2 1 2 1 | 2 14 1 4 | 226 182 | (+) 25607 | -0.008284 |
| 2 1 2 1 | 2 14 1 4 | 226 182 | (-) 25607 | 0.008767 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | -0.010804 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | 0.012520 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | 0.007543 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | -0.008661 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | -0.011354 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | 0.013118 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | (+) 25611 | 0.008373 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | (-) 25611 | -0.009480 |
| 3 1 3 1 | 1 13 1 3 | 256 125 | (-) 32765 | 0.008066 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | 0.010569 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | -0.008310 |
| 3 1 3 1 | 1 2 1 4 | 256 170 | (-) 32810 | 0.007029 |
| 3 1 3 1 | 1 4 1 4 | 256 172 | (+) 32812 | 0.011572 |
| 3 1 3 1 | 1 4 1 4 | 256 172 | (-) 32812 | -0.011899 |
| 3 1 3 1 | 2 4 1 4 | 257 172 | (+) 33068 | -0.007869 |
| 3 1 3 1 | 2 4 1 4 | 257 172 | (-) 33068 | 0.008328 |
| 3 1 3 1 | 1 6 1 4 | 256 174 | (+) 32814 | 0.009269 |
| 3 1 3 1 | 1 6 1 4 | 256 174 | (-) 32814 | -0.010060 |
| 3 1 3 1 | 1 8 1 4 | 256 176 | (+) 32816 | 0.014158 |
| 3 1 3 1 | 1 8 1 4 | 256 176 | (-) 32816 | -0.014800 |
| 3 1 3 1 | 2 8 1 4 | 257 176 | (+) 33072 | -0.010254 |
| 3 1 3 1 | 2 8 1 4 | 257 176 | (-) 33072 | 0.010667 |
| 3 1 3 1 | 1 11 1 4 | 256 179 | (+) 32819 | -0.016290 |
| 3 1 3 1 | 1 11 1 4 | 256 179 | (-) 32819 | 0.017859 |
| 3 1 3 1 | 2 11 1 4 | 257 179 | (+) 33075 | 0.010844 |
| 3 1 3 1 | 2 11 1 4 | 257 179 | (-) 33075 | -0.011924 |
| 3 1 3 1 | 1 14 1 4 | 256 182 | (+) 32822 | 0.010137 |
| 3 1 3 1 | 1 14 1 4 | 256 182 | (-) 32822 | -0.011068 |
| 3 1 3 1 | 2 14 1 4 | 257 182 | (+) 33078 | -0.008284 |
| 3 1 3 1 | 2 14 1 4 | 257 182 | (-) 33078 | 0.008767 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | -0.010804 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | 0.012520 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | 0.007543 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | -0.008661 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | -0.011354 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | 0.013118 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | (+) 33082 | 0.008373 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | (-) 33082 | -0.009480 |
| 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | 0.007687 |
| 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | -0.024630 |
| 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | -0.009115 |
| 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | 0.022632 |
| 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | 0.019154 |
| 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | -0.009114 |
| 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | 0.007449 |
| 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | 0.013948 |
| 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | -0.015208 |
| 2 2 2 2 | 9 2 1 1 | 233 226 | (-) 27254 | -0.012310 |
| 3 2 3 2 | 1 1 1 1 | 256 225 | (+) 32865 | -0.026508 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | (+) 33121 | 0.024277 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | (-) 33121 | 0.007060 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | -0.028654 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | -0.022074 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | -0.012707 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | -0.008066 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | 0.018470 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | 0.019020 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | (+) 34941 | 0.013236 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | 0.015313 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | (-) 35205 | -0.007157 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | (+) 32866 | 0.024277 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | (-) 32866 | -0.007060 |
| 3 2 3 2 | 2 2 1 1 | 257 226 | (+) 33122 | -0.021241 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | 0.021026 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | 0.012372 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | (+) 33637 | 0.010886 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | -0.013301 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | -0.012736 |
| 3 2 3 2 | 9 2 1 1 | 264 226 | (+) 34942 | -0.008179 |
| 3 2 3 2 | 9 2 1 1 | 264 226 | (-) 34942 | -0.009588 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | -0.028654 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | 0.022074 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | 0.021026 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | -0.012372 |
| 3 2 3 2 | 3 3 1 1 | 258 227 | (+) 33380 | -0.015668 |
| 3 2 3 2 | 4 3 1 1 | 259 227 | (+) 33638 | -0.007857 |
| 3 2 3 2 | 7 3 1 1 | 262 227 | (+) 34418 | 0.007432 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | -0.012707 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | 0.008066 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | (+) 33124 | 0.010886 |
| 3 2 3 2 | 3 4 1 1 | 258 228 | (+) 33381 | -0.007857 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | 0.018470 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | -0.019020 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | -0.013301 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | 0.012736 |
| 3 2 3 2 | 3 7 1 1 | 258 231 | (+) 33384 | 0.007432 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | (+) 32873 | 0.013236 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | -0.015313 |
| 3 2 3 2 | 2 9 1 1 | 257 233 | (+) 33129 | -0.008179 |
| 3 2 3 2 | 2 9 1 1 | 257 233 | (-) 33129 | 0.009588 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | (-) 32874 | 0.007157 |
| 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | 0.007687 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | -0.024630 |
| 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | -0.009115 |
| 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | 0.022632 |
| 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | 0.019154 |
| 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | -0.009114 |
| 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | 0.007449 |
| 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | 0.013948 |
| 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | -0.015208 |
| 3 3 3 3 | 9 2 1 1 | 264 257 | (-) 34973 | -0.012310 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.196902
Printed all double excitations greater than 0.007013
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.5800 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7746 %
Double Excitation Contribution (+/-): 0.8444 % / 2.3809 %
||T1||/||T2|| : 5.4776
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 225 | | -0.539664 |
| 2 2 | 2 1 | 226 | | 0.366650 |
| 3 3 | 1 1 | 256 | | 0.539664 |
| 3 3 | 2 1 | 257 | | -0.366650 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 13 1 3 | 225 125 | (-) 25325 | -0.008452 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (+) 25369 | 0.008276 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | -0.008739 |
| 2 1 2 1 | 1 4 1 4 | 225 172 | (+) 25372 | -0.011632 |
| 2 1 2 1 | 1 4 1 4 | 225 172 | (-) 25372 | 0.012487 |
| 2 1 2 1 | 2 4 1 4 | 226 172 | (+) 25597 | 0.007536 |
| 2 1 2 1 | 2 4 1 4 | 226 172 | (-) 25597 | -0.008602 |
| 2 1 2 1 | 1 6 1 4 | 225 174 | (+) 25374 | -0.009587 |
| 2 1 2 1 | 1 6 1 4 | 225 174 | (-) 25374 | 0.010300 |
| 2 1 2 1 | 1 8 1 4 | 225 176 | (+) 25376 | -0.014205 |
| 2 1 2 1 | 1 8 1 4 | 225 176 | (-) 25376 | 0.015518 |
| 2 1 2 1 | 2 8 1 4 | 226 176 | (+) 25601 | 0.009823 |
| 2 1 2 1 | 2 8 1 4 | 226 176 | (-) 25601 | -0.011006 |
| 2 1 2 1 | 1 11 1 4 | 225 179 | (+) 25379 | 0.016541 |
| 2 1 2 1 | 1 11 1 4 | 225 179 | (-) 25379 | -0.018576 |
| 2 1 2 1 | 2 11 1 4 | 226 179 | (+) 25604 | -0.010552 |
| 2 1 2 1 | 2 11 1 4 | 226 179 | (-) 25604 | 0.012117 |
| 2 1 2 1 | 1 14 1 4 | 225 182 | (+) 25382 | -0.010199 |
| 2 1 2 1 | 1 14 1 4 | 225 182 | (-) 25382 | 0.011538 |
| 2 1 2 1 | 2 14 1 4 | 226 182 | (+) 25607 | 0.008004 |
| 2 1 2 1 | 2 14 1 4 | 226 182 | (-) 25607 | -0.008961 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | 0.010998 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | -0.012970 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | -0.007377 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | 0.008746 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | 0.011512 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | -0.013594 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | (+) 25611 | -0.008150 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | (-) 25611 | 0.009583 |
| 3 1 3 1 | 1 13 1 3 | 256 125 | (-) 32765 | 0.008452 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (+) 32809 | -0.008276 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | 0.008739 |
| 3 1 3 1 | 1 4 1 4 | 256 172 | (+) 32812 | 0.011632 |
| 3 1 3 1 | 1 4 1 4 | 256 172 | (-) 32812 | -0.012487 |
| 3 1 3 1 | 2 4 1 4 | 257 172 | (+) 33068 | -0.007536 |
| 3 1 3 1 | 2 4 1 4 | 257 172 | (-) 33068 | 0.008602 |
| 3 1 3 1 | 1 6 1 4 | 256 174 | (+) 32814 | 0.009587 |
| 3 1 3 1 | 1 6 1 4 | 256 174 | (-) 32814 | -0.010300 |
| 3 1 3 1 | 1 8 1 4 | 256 176 | (+) 32816 | 0.014205 |
| 3 1 3 1 | 1 8 1 4 | 256 176 | (-) 32816 | -0.015518 |
| 3 1 3 1 | 2 8 1 4 | 257 176 | (+) 33072 | -0.009823 |
| 3 1 3 1 | 2 8 1 4 | 257 176 | (-) 33072 | 0.011006 |
| 3 1 3 1 | 1 11 1 4 | 256 179 | (+) 32819 | -0.016541 |
| 3 1 3 1 | 1 11 1 4 | 256 179 | (-) 32819 | 0.018576 |
| 3 1 3 1 | 2 11 1 4 | 257 179 | (+) 33075 | 0.010552 |
| 3 1 3 1 | 2 11 1 4 | 257 179 | (-) 33075 | -0.012117 |
| 3 1 3 1 | 1 14 1 4 | 256 182 | (+) 32822 | 0.010199 |
| 3 1 3 1 | 1 14 1 4 | 256 182 | (-) 32822 | -0.011538 |
| 3 1 3 1 | 2 14 1 4 | 257 182 | (+) 33078 | -0.008004 |
| 3 1 3 1 | 2 14 1 4 | 257 182 | (-) 33078 | 0.008961 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | -0.010998 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | 0.012970 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | 0.007377 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | -0.008746 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | -0.011512 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | 0.013594 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | (+) 33082 | 0.008150 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | (-) 33082 | -0.009583 |
| 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | -0.008218 |
| 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | 0.025946 |
| 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | 0.009575 |
| 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | -0.023557 |
| 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | -0.019831 |
| 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | 0.009442 |
| 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | -0.007703 |
| 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | -0.014441 |
| 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | 0.015468 |
| 2 2 2 2 | 9 2 1 1 | 233 226 | (-) 27254 | 0.012401 |
| 3 2 3 2 | 1 1 1 1 | 256 225 | (-) 32865 | 0.028594 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | (-) 33121 | -0.026136 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | 0.021671 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | 0.031436 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | 0.007860 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | 0.013968 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | -0.017724 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | -0.021342 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | (+) 34941 | -0.013575 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | -0.015957 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | (-) 35205 | 0.007782 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | (-) 32866 | -0.026136 |
| 3 2 3 2 | 2 2 1 1 | 257 226 | (-) 33122 | 0.022535 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | -0.011871 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | -0.022503 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | (-) 33637 | -0.011592 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | 0.011688 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | 0.014878 |
| 3 2 3 2 | 9 2 1 1 | 264 226 | (+) 34942 | 0.008075 |
| 3 2 3 2 | 9 2 1 1 | 264 226 | (-) 34942 | 0.009709 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | -0.021671 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | 0.031436 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | 0.011871 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | -0.022503 |
| 3 2 3 2 | 3 3 1 1 | 258 227 | (-) 33380 | 0.016073 |
| 3 2 3 2 | 4 3 1 1 | 259 227 | (-) 33638 | 0.008299 |
| 3 2 3 2 | 7 3 1 1 | 262 227 | (-) 34418 | -0.007798 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | -0.007860 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | 0.013968 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | (-) 33124 | -0.011592 |
| 3 2 3 2 | 3 4 1 1 | 258 228 | (-) 33381 | 0.008299 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | 0.017724 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | -0.021342 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | -0.011688 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | 0.014878 |
| 3 2 3 2 | 3 7 1 1 | 258 231 | (-) 33384 | -0.007798 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | (+) 32873 | 0.013575 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | -0.015957 |
| 3 2 3 2 | 2 9 1 1 | 257 233 | (+) 33129 | -0.008075 |
| 3 2 3 2 | 2 9 1 1 | 257 233 | (-) 33129 | 0.009709 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | (-) 32874 | 0.007782 |
| 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | 0.008218 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | -0.025946 |
| 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | -0.009575 |
| 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | 0.023557 |
| 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | 0.019831 |
| 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | -0.009442 |
| 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | 0.007703 |
| 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | 0.014441 |
| 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | -0.015468 |
| 3 3 3 3 | 9 2 1 1 | 264 257 | (-) 34973 | -0.012401 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9357
Printed all single excitations greater than 0.196748
Printed all double excitations greater than 0.007184
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= 0.278558
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.233702 6.359349
2 0.274700 7.474957
3 0.278567 7.580191
Converged root to diff. -0.000009 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -107.089111786927376
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3593 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2075 %
Double Excitation Contribution (+/-): 1.3480 % / 2.4446 %
||T1||/||T2|| : 5.0366
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | 0.827801 |
| 1 1 | 2 4 | 170 | | 0.434300 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | -0.040279 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | -0.043285 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | -0.040279 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | -0.043285 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9385
Printed all single excitations greater than 0.196171
Printed all double excitations greater than 0.038949
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4750 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9294 %
Double Excitation Contribution (+/-): 1.3101 % / 1.7605 %
||T1||/||T2|| : 5.6185
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 225 | | 0.525436 |
| 2 2 | 2 1 | 226 | | -0.368475 |
| 2 2 | 3 1 | 227 | | 0.214195 |
| 3 3 | 1 1 | 256 | | 0.525436 |
| 3 3 | 2 1 | 257 | | -0.368475 |
| 3 3 | 3 1 | 258 | | 0.214195 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 13 1 3 | 225 125 | (-) 25325 | 0.008064 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | 0.010559 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | -0.008303 |
| 2 1 2 1 | 1 2 1 4 | 225 170 | (-) 25370 | 0.007024 |
| 2 1 2 1 | 1 4 1 4 | 225 172 | (+) 25372 | 0.011561 |
| 2 1 2 1 | 1 4 1 4 | 225 172 | (-) 25372 | -0.011888 |
| 2 1 2 1 | 2 4 1 4 | 226 172 | (+) 25597 | -0.007863 |
| 2 1 2 1 | 2 4 1 4 | 226 172 | (-) 25597 | 0.008321 |
| 2 1 2 1 | 1 6 1 4 | 225 174 | (+) 25374 | 0.009263 |
| 2 1 2 1 | 1 6 1 4 | 225 174 | (-) 25374 | -0.010053 |
| 2 1 2 1 | 1 8 1 4 | 225 176 | (+) 25376 | 0.014148 |
| 2 1 2 1 | 1 8 1 4 | 225 176 | (-) 25376 | -0.014790 |
| 2 1 2 1 | 2 8 1 4 | 226 176 | (+) 25601 | -0.010248 |
| 2 1 2 1 | 2 8 1 4 | 226 176 | (-) 25601 | 0.010660 |
| 2 1 2 1 | 1 11 1 4 | 225 179 | (+) 25379 | -0.016282 |
| 2 1 2 1 | 1 11 1 4 | 225 179 | (-) 25379 | 0.017851 |
| 2 1 2 1 | 2 11 1 4 | 226 179 | (+) 25604 | 0.010839 |
| 2 1 2 1 | 2 11 1 4 | 226 179 | (-) 25604 | -0.011919 |
| 2 1 2 1 | 1 14 1 4 | 225 182 | (+) 25382 | 0.010133 |
| 2 1 2 1 | 1 14 1 4 | 225 182 | (-) 25382 | -0.011064 |
| 2 1 2 1 | 2 14 1 4 | 226 182 | (+) 25607 | -0.008280 |
| 2 1 2 1 | 2 14 1 4 | 226 182 | (-) 25607 | 0.008763 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | -0.010801 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | 0.012516 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | 0.007540 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | -0.008659 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | -0.011352 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | 0.013116 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | (+) 25611 | 0.008371 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | (-) 25611 | -0.009477 |
| 3 1 3 1 | 1 13 1 3 | 256 125 | (-) 32765 | 0.008064 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | 0.010559 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | -0.008303 |
| 3 1 3 1 | 1 2 1 4 | 256 170 | (-) 32810 | 0.007024 |
| 3 1 3 1 | 1 4 1 4 | 256 172 | (+) 32812 | 0.011561 |
| 3 1 3 1 | 1 4 1 4 | 256 172 | (-) 32812 | -0.011888 |
| 3 1 3 1 | 2 4 1 4 | 257 172 | (+) 33068 | -0.007863 |
| 3 1 3 1 | 2 4 1 4 | 257 172 | (-) 33068 | 0.008321 |
| 3 1 3 1 | 1 6 1 4 | 256 174 | (+) 32814 | 0.009263 |
| 3 1 3 1 | 1 6 1 4 | 256 174 | (-) 32814 | -0.010053 |
| 3 1 3 1 | 1 8 1 4 | 256 176 | (+) 32816 | 0.014148 |
| 3 1 3 1 | 1 8 1 4 | 256 176 | (-) 32816 | -0.014790 |
| 3 1 3 1 | 2 8 1 4 | 257 176 | (+) 33072 | -0.010248 |
| 3 1 3 1 | 2 8 1 4 | 257 176 | (-) 33072 | 0.010660 |
| 3 1 3 1 | 1 11 1 4 | 256 179 | (+) 32819 | -0.016282 |
| 3 1 3 1 | 1 11 1 4 | 256 179 | (-) 32819 | 0.017851 |
| 3 1 3 1 | 2 11 1 4 | 257 179 | (+) 33075 | 0.010839 |
| 3 1 3 1 | 2 11 1 4 | 257 179 | (-) 33075 | -0.011919 |
| 3 1 3 1 | 1 14 1 4 | 256 182 | (+) 32822 | 0.010133 |
| 3 1 3 1 | 1 14 1 4 | 256 182 | (-) 32822 | -0.011064 |
| 3 1 3 1 | 2 14 1 4 | 257 182 | (+) 33078 | -0.008280 |
| 3 1 3 1 | 2 14 1 4 | 257 182 | (-) 33078 | 0.008763 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | -0.010801 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | 0.012516 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | 0.007540 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | -0.008659 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | -0.011352 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | 0.013116 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | (+) 33082 | 0.008371 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | (-) 33082 | -0.009477 |
| 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | 0.007679 |
| 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | -0.024613 |
| 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | -0.009110 |
| 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | 0.022624 |
| 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | 0.019150 |
| 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | -0.009114 |
| 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | 0.007451 |
| 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | 0.013937 |
| 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | -0.015202 |
| 2 2 2 2 | 9 2 1 1 | 233 226 | (-) 27254 | -0.012308 |
| 3 2 3 2 | 1 1 1 1 | 256 225 | (+) 32865 | -0.026481 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | (+) 33121 | 0.024254 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | (-) 33121 | 0.007054 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | -0.028632 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | -0.022057 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | -0.012696 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | -0.008061 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | 0.018459 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | 0.019013 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | (+) 34941 | 0.013231 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | 0.015309 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | (-) 35205 | -0.007156 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | (+) 32866 | 0.024254 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | (-) 32866 | -0.007054 |
| 3 2 3 2 | 2 2 1 1 | 257 226 | (+) 33122 | -0.021221 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | 0.021010 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | 0.012362 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | (+) 33637 | 0.010877 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | -0.013293 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | -0.012731 |
| 3 2 3 2 | 9 2 1 1 | 264 226 | (+) 34942 | -0.008176 |
| 3 2 3 2 | 9 2 1 1 | 264 226 | (-) 34942 | -0.009585 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | -0.028632 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | 0.022057 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | 0.021010 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | -0.012362 |
| 3 2 3 2 | 3 3 1 1 | 258 227 | (+) 33380 | -0.015660 |
| 3 2 3 2 | 4 3 1 1 | 259 227 | (+) 33638 | -0.007852 |
| 3 2 3 2 | 7 3 1 1 | 262 227 | (+) 34418 | 0.007428 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | -0.012696 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | 0.008061 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | (+) 33124 | 0.010877 |
| 3 2 3 2 | 3 4 1 1 | 258 228 | (+) 33381 | -0.007852 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | 0.018459 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | -0.019013 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | -0.013293 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | 0.012731 |
| 3 2 3 2 | 3 7 1 1 | 258 231 | (+) 33384 | 0.007428 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | (+) 32873 | 0.013231 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | -0.015309 |
| 3 2 3 2 | 2 9 1 1 | 257 233 | (+) 33129 | -0.008176 |
| 3 2 3 2 | 2 9 1 1 | 257 233 | (-) 33129 | 0.009585 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | (-) 32874 | 0.007156 |
| 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | 0.007679 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | -0.024613 |
| 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | -0.009110 |
| 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | 0.022624 |
| 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | 0.019150 |
| 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | -0.009114 |
| 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | 0.007451 |
| 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | 0.013937 |
| 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | -0.015202 |
| 3 3 3 3 | 9 2 1 1 | 264 257 | (-) 34973 | -0.012308 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.196905
Printed all double excitations greater than 0.007009
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.5802 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7778 %
Double Excitation Contribution (+/-): 0.8435 % / 2.3787 %
||T1||/||T2|| : 5.4804
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 225 | | -0.539691 |
| 2 2 | 2 1 | 226 | | 0.366640 |
| 3 3 | 1 1 | 256 | | 0.539691 |
| 3 3 | 2 1 | 257 | | -0.366640 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 13 1 3 | 225 125 | (-) 25325 | -0.008451 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (+) 25369 | 0.008266 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | -0.008729 |
| 2 1 2 1 | 1 4 1 4 | 225 172 | (+) 25372 | -0.011622 |
| 2 1 2 1 | 1 4 1 4 | 225 172 | (-) 25372 | 0.012476 |
| 2 1 2 1 | 2 4 1 4 | 226 172 | (+) 25597 | 0.007530 |
| 2 1 2 1 | 2 4 1 4 | 226 172 | (-) 25597 | -0.008595 |
| 2 1 2 1 | 1 6 1 4 | 225 174 | (+) 25374 | -0.009579 |
| 2 1 2 1 | 1 6 1 4 | 225 174 | (-) 25374 | 0.010292 |
| 2 1 2 1 | 1 8 1 4 | 225 176 | (+) 25376 | -0.014196 |
| 2 1 2 1 | 1 8 1 4 | 225 176 | (-) 25376 | 0.015509 |
| 2 1 2 1 | 2 8 1 4 | 226 176 | (+) 25601 | 0.009816 |
| 2 1 2 1 | 2 8 1 4 | 226 176 | (-) 25601 | -0.010999 |
| 2 1 2 1 | 1 11 1 4 | 225 179 | (+) 25379 | 0.016533 |
| 2 1 2 1 | 1 11 1 4 | 225 179 | (-) 25379 | -0.018569 |
| 2 1 2 1 | 2 11 1 4 | 226 179 | (+) 25604 | -0.010546 |
| 2 1 2 1 | 2 11 1 4 | 226 179 | (-) 25604 | 0.012111 |
| 2 1 2 1 | 1 14 1 4 | 225 182 | (+) 25382 | -0.010196 |
| 2 1 2 1 | 1 14 1 4 | 225 182 | (-) 25382 | 0.011534 |
| 2 1 2 1 | 2 14 1 4 | 226 182 | (+) 25607 | 0.008000 |
| 2 1 2 1 | 2 14 1 4 | 226 182 | (-) 25607 | -0.008957 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | 0.010994 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | -0.012967 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | -0.007374 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | 0.008742 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | 0.011510 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | -0.013592 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | (+) 25611 | -0.008148 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | (-) 25611 | 0.009580 |
| 3 1 3 1 | 1 13 1 3 | 256 125 | (-) 32765 | 0.008451 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (+) 32809 | -0.008266 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | 0.008729 |
| 3 1 3 1 | 1 4 1 4 | 256 172 | (+) 32812 | 0.011622 |
| 3 1 3 1 | 1 4 1 4 | 256 172 | (-) 32812 | -0.012476 |
| 3 1 3 1 | 2 4 1 4 | 257 172 | (+) 33068 | -0.007530 |
| 3 1 3 1 | 2 4 1 4 | 257 172 | (-) 33068 | 0.008595 |
| 3 1 3 1 | 1 6 1 4 | 256 174 | (+) 32814 | 0.009579 |
| 3 1 3 1 | 1 6 1 4 | 256 174 | (-) 32814 | -0.010292 |
| 3 1 3 1 | 1 8 1 4 | 256 176 | (+) 32816 | 0.014196 |
| 3 1 3 1 | 1 8 1 4 | 256 176 | (-) 32816 | -0.015509 |
| 3 1 3 1 | 2 8 1 4 | 257 176 | (+) 33072 | -0.009816 |
| 3 1 3 1 | 2 8 1 4 | 257 176 | (-) 33072 | 0.010999 |
| 3 1 3 1 | 1 11 1 4 | 256 179 | (+) 32819 | -0.016533 |
| 3 1 3 1 | 1 11 1 4 | 256 179 | (-) 32819 | 0.018569 |
| 3 1 3 1 | 2 11 1 4 | 257 179 | (+) 33075 | 0.010546 |
| 3 1 3 1 | 2 11 1 4 | 257 179 | (-) 33075 | -0.012111 |
| 3 1 3 1 | 1 14 1 4 | 256 182 | (+) 32822 | 0.010196 |
| 3 1 3 1 | 1 14 1 4 | 256 182 | (-) 32822 | -0.011534 |
| 3 1 3 1 | 2 14 1 4 | 257 182 | (+) 33078 | -0.008000 |
| 3 1 3 1 | 2 14 1 4 | 257 182 | (-) 33078 | 0.008957 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | -0.010994 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | 0.012967 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | 0.007374 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | -0.008742 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | -0.011510 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | 0.013592 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | (+) 33082 | 0.008148 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | (-) 33082 | -0.009580 |
| 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | -0.008214 |
| 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | 0.025929 |
| 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | 0.009569 |
| 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | -0.023549 |
| 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | -0.019827 |
| 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | 0.009440 |
| 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | -0.007703 |
| 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | -0.014431 |
| 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | 0.015461 |
| 2 2 2 2 | 9 2 1 1 | 233 226 | (-) 27254 | 0.012398 |
| 3 2 3 2 | 1 1 1 1 | 256 225 | (-) 32865 | 0.028565 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | (-) 33121 | -0.026111 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | 0.021652 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | 0.031414 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | 0.007853 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | 0.013957 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | -0.017715 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | -0.021335 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | (+) 34941 | -0.013571 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | -0.015955 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | (-) 35205 | 0.007780 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | (-) 32866 | -0.026111 |
| 3 2 3 2 | 2 2 1 1 | 257 226 | (-) 33122 | 0.022515 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | -0.011859 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | -0.022488 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | (-) 33637 | -0.011584 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | 0.011681 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | 0.014873 |
| 3 2 3 2 | 9 2 1 1 | 264 226 | (+) 34942 | 0.008071 |
| 3 2 3 2 | 9 2 1 1 | 264 226 | (-) 34942 | 0.009706 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | -0.021652 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | 0.031414 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | 0.011859 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | -0.022488 |
| 3 2 3 2 | 3 3 1 1 | 258 227 | (-) 33380 | 0.016067 |
| 3 2 3 2 | 4 3 1 1 | 259 227 | (-) 33638 | 0.008295 |
| 3 2 3 2 | 7 3 1 1 | 262 227 | (-) 34418 | -0.007797 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | -0.007853 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | 0.013957 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | (-) 33124 | -0.011584 |
| 3 2 3 2 | 3 4 1 1 | 258 228 | (-) 33381 | 0.008295 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | 0.017715 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | -0.021335 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | -0.011681 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | 0.014873 |
| 3 2 3 2 | 3 7 1 1 | 258 231 | (-) 33384 | -0.007797 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | (+) 32873 | 0.013571 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | -0.015955 |
| 3 2 3 2 | 2 9 1 1 | 257 233 | (+) 33129 | -0.008071 |
| 3 2 3 2 | 2 9 1 1 | 257 233 | (-) 33129 | 0.009706 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | (-) 32874 | 0.007780 |
| 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | 0.008214 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | -0.025929 |
| 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | -0.009569 |
| 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | 0.023549 |
| 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | 0.019827 |
| 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | -0.009440 |
| 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | 0.007703 |
| 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | 0.014431 |
| 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | -0.015461 |
| 3 3 3 3 | 9 2 1 1 | 264 257 | (-) 34973 | -0.012398 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9357
Printed all single excitations greater than 0.196751
Printed all double excitations greater than 0.007180
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= 0.274700
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.233722 6.359888
2 0.274708 7.475176
Converged root to diff. -0.000008 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -107.092971040236179
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3599 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2164 %
Double Excitation Contribution (+/-): 1.3441 % / 2.4395 %
||T1||/||T2|| : 5.0428
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | 0.827841 |
| 1 1 | 2 4 | 170 | | 0.434305 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | -0.040205 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | -0.043213 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | -0.040205 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | -0.043213 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9386
Printed all single excitations greater than 0.196180
Printed all double excitations greater than 0.038903
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4752 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9350 %
Double Excitation Contribution (+/-): 1.3070 % / 1.7580 %
||T1||/||T2|| : 5.6237
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 225 | | 0.525467 |
| 2 2 | 2 1 | 226 | | -0.368466 |
| 2 2 | 3 1 | 227 | | 0.214197 |
| 3 3 | 1 1 | 256 | | 0.525467 |
| 3 3 | 2 1 | 257 | | -0.368466 |
| 3 3 | 3 1 | 258 | | 0.214197 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 13 1 3 | 225 125 | (-) 25325 | 0.008062 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | 0.010537 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | -0.008289 |
| 2 1 2 1 | 1 2 1 4 | 225 170 | (-) 25370 | 0.007011 |
| 2 1 2 1 | 1 4 1 4 | 225 172 | (+) 25372 | 0.011541 |
| 2 1 2 1 | 1 4 1 4 | 225 172 | (-) 25372 | -0.011869 |
| 2 1 2 1 | 2 4 1 4 | 226 172 | (+) 25597 | -0.007850 |
| 2 1 2 1 | 2 4 1 4 | 226 172 | (-) 25597 | 0.008309 |
| 2 1 2 1 | 1 6 1 4 | 225 174 | (+) 25374 | 0.009247 |
| 2 1 2 1 | 1 6 1 4 | 225 174 | (-) 25374 | -0.010038 |
| 2 1 2 1 | 1 8 1 4 | 225 176 | (+) 25376 | 0.014131 |
| 2 1 2 1 | 1 8 1 4 | 225 176 | (-) 25376 | -0.014773 |
| 2 1 2 1 | 2 8 1 4 | 226 176 | (+) 25601 | -0.010237 |
| 2 1 2 1 | 2 8 1 4 | 226 176 | (-) 25601 | 0.010649 |
| 2 1 2 1 | 1 11 1 4 | 225 179 | (+) 25379 | -0.016266 |
| 2 1 2 1 | 1 11 1 4 | 225 179 | (-) 25379 | 0.017836 |
| 2 1 2 1 | 2 11 1 4 | 226 179 | (+) 25604 | 0.010829 |
| 2 1 2 1 | 2 11 1 4 | 226 179 | (-) 25604 | -0.011909 |
| 2 1 2 1 | 1 14 1 4 | 225 182 | (+) 25382 | 0.010125 |
| 2 1 2 1 | 1 14 1 4 | 225 182 | (-) 25382 | -0.011057 |
| 2 1 2 1 | 2 14 1 4 | 226 182 | (+) 25607 | -0.008275 |
| 2 1 2 1 | 2 14 1 4 | 226 182 | (-) 25607 | 0.008757 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | -0.010795 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | 0.012510 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | 0.007536 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | -0.008654 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | -0.011349 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | 0.013112 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | (+) 25611 | 0.008368 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | (-) 25611 | -0.009475 |
| 3 1 3 1 | 1 13 1 3 | 256 125 | (-) 32765 | 0.008062 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | 0.010537 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | -0.008289 |
| 3 1 3 1 | 1 2 1 4 | 256 170 | (-) 32810 | 0.007011 |
| 3 1 3 1 | 1 4 1 4 | 256 172 | (+) 32812 | 0.011541 |
| 3 1 3 1 | 1 4 1 4 | 256 172 | (-) 32812 | -0.011869 |
| 3 1 3 1 | 2 4 1 4 | 257 172 | (+) 33068 | -0.007850 |
| 3 1 3 1 | 2 4 1 4 | 257 172 | (-) 33068 | 0.008309 |
| 3 1 3 1 | 1 6 1 4 | 256 174 | (+) 32814 | 0.009247 |
| 3 1 3 1 | 1 6 1 4 | 256 174 | (-) 32814 | -0.010038 |
| 3 1 3 1 | 1 8 1 4 | 256 176 | (+) 32816 | 0.014131 |
| 3 1 3 1 | 1 8 1 4 | 256 176 | (-) 32816 | -0.014773 |
| 3 1 3 1 | 2 8 1 4 | 257 176 | (+) 33072 | -0.010237 |
| 3 1 3 1 | 2 8 1 4 | 257 176 | (-) 33072 | 0.010649 |
| 3 1 3 1 | 1 11 1 4 | 256 179 | (+) 32819 | -0.016266 |
| 3 1 3 1 | 1 11 1 4 | 256 179 | (-) 32819 | 0.017836 |
| 3 1 3 1 | 2 11 1 4 | 257 179 | (+) 33075 | 0.010829 |
| 3 1 3 1 | 2 11 1 4 | 257 179 | (-) 33075 | -0.011909 |
| 3 1 3 1 | 1 14 1 4 | 256 182 | (+) 32822 | 0.010125 |
| 3 1 3 1 | 1 14 1 4 | 256 182 | (-) 32822 | -0.011057 |
| 3 1 3 1 | 2 14 1 4 | 257 182 | (+) 33078 | -0.008275 |
| 3 1 3 1 | 2 14 1 4 | 257 182 | (-) 33078 | 0.008757 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | -0.010795 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | 0.012510 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | 0.007536 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | -0.008654 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | -0.011349 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | 0.013112 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | (+) 33082 | 0.008368 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | (-) 33082 | -0.009475 |
| 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | 0.007669 |
| 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | -0.024582 |
| 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | -0.009100 |
| 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | 0.022610 |
| 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | 0.019144 |
| 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | -0.009111 |
| 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | 0.007450 |
| 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | 0.013921 |
| 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | -0.015192 |
| 2 2 2 2 | 9 2 1 1 | 233 226 | (-) 27254 | -0.012304 |
| 3 2 3 2 | 1 1 1 1 | 256 225 | (+) 32865 | -0.026423 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | (+) 33121 | 0.024206 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | (-) 33121 | 0.007042 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | -0.028587 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | -0.022023 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | -0.012676 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | -0.008050 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | 0.018443 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | 0.018998 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | (+) 34941 | 0.013226 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | 0.015304 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | (-) 35205 | -0.007154 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | (+) 32866 | 0.024206 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | (-) 32866 | -0.007042 |
| 3 2 3 2 | 2 2 1 1 | 257 226 | (+) 33122 | -0.021183 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | 0.020980 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | 0.012344 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | (+) 33637 | 0.010863 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | -0.013282 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | -0.012721 |
| 3 2 3 2 | 9 2 1 1 | 264 226 | (+) 34942 | -0.008172 |
| 3 2 3 2 | 9 2 1 1 | 264 226 | (-) 34942 | -0.009581 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | -0.028587 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | 0.022023 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | 0.020980 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | -0.012344 |
| 3 2 3 2 | 3 3 1 1 | 258 227 | (+) 33380 | -0.015646 |
| 3 2 3 2 | 4 3 1 1 | 259 227 | (+) 33638 | -0.007844 |
| 3 2 3 2 | 7 3 1 1 | 262 227 | (+) 34418 | 0.007425 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | -0.012676 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | 0.008050 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | (+) 33124 | 0.010863 |
| 3 2 3 2 | 3 4 1 1 | 258 228 | (+) 33381 | -0.007844 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | 0.018443 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | -0.018998 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | -0.013282 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | 0.012721 |
| 3 2 3 2 | 3 7 1 1 | 258 231 | (+) 33384 | 0.007425 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | (+) 32873 | 0.013226 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | -0.015304 |
| 3 2 3 2 | 2 9 1 1 | 257 233 | (+) 33129 | -0.008172 |
| 3 2 3 2 | 2 9 1 1 | 257 233 | (-) 33129 | 0.009581 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | (-) 32874 | 0.007154 |
| 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | 0.007669 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | -0.024582 |
| 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | -0.009100 |
| 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | 0.022610 |
| 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | 0.019144 |
| 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | -0.009111 |
| 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | 0.007450 |
| 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | 0.013921 |
| 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | -0.015192 |
| 3 3 3 3 | 9 2 1 1 | 264 257 | (-) 34973 | -0.012304 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.196911
Printed all double excitations greater than 0.007003
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.233722
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.233850 6.363380
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.233850
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.233851 6.363422
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 -107.133827213570754
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3634 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3061 %
Double Excitation Contribution (+/-): 1.3032 % / 2.3906 %
||T1||/||T2|| : 5.1061
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | 0.828026 |
| 1 1 | 2 4 | 170 | | 0.434497 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | -0.039420 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | -0.042480 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | -0.039420 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | -0.042480 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9387
Printed all single excitations greater than 0.196271
Printed all double excitations greater than 0.038439
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 80948
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.305181
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2196125308 5.9759609530
2 0.2972507263 8.0886037196
3 0.3020894016 8.2202707729
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.148066162788624
@@ 2 2 -107.070427967307367
@@ 2 3 -107.065589291984338
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9760 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8374 %
Double Excitation Contribution : 10.1626 %
||T1||/||T2|| : 2.9732
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 125 | | 0.812389 |
| 1 2 | 2 1 | 126 | | 0.413100 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 15 1 4 | 19 183 | 35691 | -0.095871 |
| 2 1 1 1 | 23 15 1 4 | 23 183 | 35695 | 0.076132 |
| 2 1 1 1 | 19 15 2 4 | 50 183 | 35722 | -0.086526 |
| 2 1 1 1 | 23 15 2 4 | 54 183 | 35726 | 0.064904 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9259
Printed all single excitations greater than 0.189565
Printed all double excitations greater than 0.063758
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0886 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6446 %
Double Excitation Contribution : 9.3554 %
||T1||/||T2|| : 3.1127
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.740622 |
| 2 1 | 2 4 | 95 | | -0.510414 |
| 2 1 | 3 4 | 96 | | 0.244112 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 26 1 3 | 4 138 | 26856 | -0.075879 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | 26825 | -0.076952 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9383
Printed all single excitations greater than 0.190415
Printed all double excitations greater than 0.061173
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2203 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5885 %
Double Excitation Contribution : 9.4115 %
||T1||/||T2|| : 3.1025
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 125 | | 0.224092 |
| 1 2 | 3 1 | 127 | | 0.781867 |
| 1 2 | 4 1 | 128 | | 0.320142 |
| 1 2 | 7 1 | 131 | | 0.293668 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 18 1 4 | 3 186 | 36263 | -0.090243 |
| 2 1 1 1 | 7 18 1 4 | 7 186 | 36267 | 0.070114 |
| 2 1 1 1 | 3 18 2 4 | 34 186 | 36294 | -0.079875 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9326
Printed all single excitations greater than 0.190356
Printed all double excitations greater than 0.061356
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= 0.302089
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.219625 5.976287
2 0.297262 8.088907
3 0.302095 8.220436
Converged root to diff. -0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -107.065583211442998
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9763 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8530 %
Double Excitation Contribution : 10.1470 %
||T1||/||T2|| : 2.9758
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 125 | | 0.812454 |
| 1 2 | 2 1 | 126 | | 0.413147 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 15 1 4 | 19 183 | 35691 | -0.095771 |
| 2 1 1 1 | 23 15 1 4 | 23 183 | 35695 | 0.076090 |
| 2 1 1 1 | 19 15 2 4 | 50 183 | 35722 | -0.086414 |
| 2 1 1 1 | 23 15 2 4 | 54 183 | 35726 | 0.064861 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9260
Printed all single excitations greater than 0.189582
Printed all double excitations greater than 0.063709
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0889 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6571 %
Double Excitation Contribution : 9.3429 %
||T1||/||T2|| : 3.1150
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.740689 |
| 2 1 | 2 4 | 95 | | -0.510439 |
| 2 1 | 3 4 | 96 | | 0.244111 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 26 1 3 | 4 138 | 26856 | -0.075800 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | 26825 | -0.076873 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9383
Printed all single excitations greater than 0.190428
Printed all double excitations greater than 0.061132
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2204 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6014 %
Double Excitation Contribution : 9.3986 %
||T1||/||T2|| : 3.1048
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 125 | | 0.224149 |
| 1 2 | 3 1 | 127 | | 0.781912 |
| 1 2 | 4 1 | 128 | | 0.320140 |
| 1 2 | 7 1 | 131 | | 0.293706 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 18 1 4 | 3 186 | 36263 | -0.090157 |
| 2 1 1 1 | 7 18 1 4 | 7 186 | 36267 | 0.070080 |
| 2 1 1 1 | 3 18 2 4 | 34 186 | 36294 | -0.079778 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9326
Printed all single excitations greater than 0.190370
Printed all double excitations greater than 0.061314
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= 0.297262
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.219643 5.976796
2 0.297271 8.089147
Converged root to diff. -0.000009 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -107.070408013798456
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9768 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8768 %
Double Excitation Contribution : 10.1232 %
||T1||/||T2|| : 2.9797
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 125 | | 0.812569 |
| 1 2 | 2 1 | 126 | | 0.413198 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 15 1 4 | 19 183 | 35691 | -0.095619 |
| 2 1 1 1 | 23 15 1 4 | 23 183 | 35695 | 0.076028 |
| 2 1 1 1 | 19 15 2 4 | 50 183 | 35722 | -0.086240 |
| 2 1 1 1 | 23 15 2 4 | 54 183 | 35726 | 0.064793 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9260
Printed all single excitations greater than 0.189607
Printed all double excitations greater than 0.063634
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0891 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6768 %
Double Excitation Contribution : 9.3232 %
||T1||/||T2|| : 3.1186
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.740772 |
| 2 1 | 2 4 | 95 | | -0.510482 |
| 2 1 | 3 4 | 96 | | 0.244158 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 26 1 3 | 4 138 | 26856 | -0.075649 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | 26825 | -0.076728 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9384
Printed all single excitations greater than 0.190449
Printed all double excitations greater than 0.061068
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.219643
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.219926 5.984500
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.219926
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.219926 5.984494
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 -107.147752568787922
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9845 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2310 %
Double Excitation Contribution : 9.7690 %
||T1||/||T2|| : 3.0391
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 125 | | 0.814090 |
| 1 2 | 2 1 | 126 | | 0.413970 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 15 1 4 | 19 183 | 35691 | -0.093331 |
| 2 1 1 1 | 23 15 1 4 | 23 183 | 35695 | 0.075091 |
| 2 1 1 1 | 19 15 2 4 | 50 183 | 35722 | -0.083603 |
| 2 1 1 1 | 23 15 2 4 | 54 183 | 35726 | 0.063734 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9271
Printed all single excitations greater than 0.189980
Printed all double excitations greater than 0.062511
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 161700
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.301322
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2182935070 5.9400684908
2 0.2956941529 8.0462472021
3 0.2989443733 8.1346901987
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.149385186544947
@@ 2 2 -107.071984540732586
@@ 2 3 -107.068734320314249
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9401 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2595 %
Double Excitation Contribution (+/-): 1.1181 % / 2.6224 %
||T1||/||T2|| : 5.0729
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 125 | | 0.831041 |
| 1 2 | 2 1 | 126 | | 0.430658 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 15 1 4 | 19 183 | (-) 35691 | 0.048224 |
| 2 1 1 1 | 19 15 2 4 | 50 183 | (+) 35722 | -0.040698 |
| 2 1 1 1 | 19 15 2 4 | 50 183 | (-) 35722 | 0.044164 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9392
Printed all single excitations greater than 0.196224
Printed all double excitations greater than 0.038681
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0462 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5937 %
Double Excitation Contribution (+/-): 1.0363 % / 2.3700 %
||T1||/||T2|| : 5.3252
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.743182 |
| 2 1 | 2 4 | 95 | | -0.524568 |
| 2 1 | 3 4 | 96 | | 0.258725 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | 0.037941 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | (-) 26825 | 0.037699 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9473
Printed all single excitations greater than 0.196564
Printed all double excitations greater than 0.036912
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1347 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5775 %
Double Excitation Contribution (+/-): 1.0261 % / 2.3965 %
||T1||/||T2|| : 5.3121
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 125 | | 0.253606 |
| 1 2 | 3 1 | 127 | | 0.770062 |
| 1 2 | 4 1 | 128 | | 0.337385 |
| 1 2 | 7 1 | 131 | | 0.324348 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 18 1 4 | 3 186 | (-) 36263 | 0.042882 |
| 2 1 1 1 | 3 18 2 4 | 34 186 | (-) 36294 | 0.039365 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9379
Printed all single excitations greater than 0.196548
Printed all double excitations greater than 0.037000
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= 0.298944
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.218308 5.940474
2 0.295705 8.046530
3 0.298954 8.134956
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 -107.068724538205728
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9405 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2645 %
Double Excitation Contribution (+/-): 1.1164 % / 2.6191 %
||T1||/||T2|| : 5.0765
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 125 | | 0.831058 |
| 1 2 | 2 1 | 126 | | 0.430676 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 15 1 4 | 19 183 | (-) 35691 | 0.048183 |
| 2 1 1 1 | 19 15 2 4 | 50 183 | (+) 35722 | -0.040655 |
| 2 1 1 1 | 19 15 2 4 | 50 183 | (-) 35722 | 0.044121 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9392
Printed all single excitations greater than 0.196229
Printed all double excitations greater than 0.038655
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0465 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5977 %
Double Excitation Contribution (+/-): 1.0349 % / 2.3673 %
||T1||/||T2|| : 5.3284
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.743215 |
| 2 1 | 2 4 | 95 | | -0.524578 |
| 2 1 | 3 4 | 96 | | 0.258717 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | 0.037907 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | (-) 26825 | 0.037664 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9473
Printed all single excitations greater than 0.196568
Printed all double excitations greater than 0.036891
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1350 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5816 %
Double Excitation Contribution (+/-): 1.0246 % / 2.3938 %
||T1||/||T2|| : 5.3154
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 125 | | 0.253646 |
| 1 2 | 3 1 | 127 | | 0.770085 |
| 1 2 | 4 1 | 128 | | 0.337380 |
| 1 2 | 7 1 | 131 | | 0.324339 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 18 1 4 | 3 186 | (-) 36263 | 0.042846 |
| 2 1 1 1 | 3 18 2 4 | 34 186 | (-) 36294 | 0.039329 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9380
Printed all single excitations greater than 0.196552
Printed all double excitations greater than 0.036978
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= 0.295705
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.218321 5.940818
2 0.295714 8.046779
Converged root to diff. -0.000009 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -107.071965005381301
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9408 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2716 %
Double Excitation Contribution (+/-): 1.1140 % / 2.6145 %
||T1||/||T2|| : 5.0814
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 125 | | 0.831096 |
| 1 2 | 2 1 | 126 | | 0.430693 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 15 1 4 | 19 183 | (-) 35691 | 0.048125 |
| 2 1 1 1 | 19 15 2 4 | 50 183 | (+) 35722 | -0.040590 |
| 2 1 1 1 | 19 15 2 4 | 50 183 | (-) 35722 | 0.044059 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9392
Printed all single excitations greater than 0.196236
Printed all double excitations greater than 0.038618
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0468 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6035 %
Double Excitation Contribution (+/-): 1.0329 % / 2.3637 %
||T1||/||T2|| : 5.3331
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.743245 |
| 2 1 | 2 4 | 95 | | -0.524591 |
| 2 1 | 3 4 | 96 | | 0.258717 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | 0.037857 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | (-) 26825 | 0.037615 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9473
Printed all single excitations greater than 0.196574
Printed all double excitations greater than 0.036859
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.218321
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.218549 5.947020
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.218549
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.218552 5.947093
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 -107.149127025926504
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9471 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4251 %
Double Excitation Contribution (+/-): 1.0597 % / 2.5152 %
||T1||/||T2|| : 5.1935
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 125 | | 0.831515 |
| 1 2 | 2 1 | 126 | | 0.431033 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 15 1 4 | 19 183 | (-) 35691 | 0.046896 |
| 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | -0.038006 |
| 2 1 1 1 | 19 15 2 4 | 50 183 | (+) 35722 | -0.039112 |
| 2 1 1 1 | 19 15 2 4 | 50 183 | (-) 35722 | 0.042681 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9403
Printed all single excitations greater than 0.196393
Printed all double excitations greater than 0.037815
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 80948
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.305181
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2196125308 5.9759609530
2 0.2972507263 8.0886037196
3 0.3020894016 8.2202707729
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.148066162788595
@@ 3 2 -107.070427967307367
@@ 3 3 -107.065589291984296
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9760 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8374 %
Double Excitation Contribution : 10.1626 %
||T1||/||T2|| : 2.9732
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 141 | | 0.812389 |
| 1 3 | 2 1 | 142 | | 0.413100 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 25 38 3 4 | 87 206 | 40267 | -0.086526 |
| 3 1 1 1 | 29 38 3 4 | 91 206 | 40271 | 0.064904 |
| 3 1 1 1 | 25 38 4 4 | 118 206 | 40298 | -0.095871 |
| 3 1 1 1 | 29 38 4 4 | 122 206 | 40302 | 0.076132 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9259
Printed all single excitations greater than 0.189565
Printed all double excitations greater than 0.063758
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0886 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6446 %
Double Excitation Contribution : 9.3554 %
||T1||/||T2|| : 3.1127
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.740622 |
| 3 1 | 2 4 | 95 | | -0.510414 |
| 3 1 | 3 4 | 96 | | 0.244112 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 26 1 3 | 4 138 | 26856 | -0.076952 |
| 1 1 3 1 | 29 25 1 3 | 169 137 | 26825 | -0.075879 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9383
Printed all single excitations greater than 0.190415
Printed all double excitations greater than 0.061173
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2203 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5885 %
Double Excitation Contribution : 9.4115 %
||T1||/||T2|| : 3.1025
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 141 | | 0.224092 |
| 1 3 | 3 1 | 143 | | 0.781867 |
| 1 3 | 4 1 | 144 | | 0.320142 |
| 1 3 | 7 1 | 147 | | 0.293668 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 9 41 3 4 | 71 209 | 40839 | -0.079875 |
| 3 1 1 1 | 9 41 4 4 | 102 209 | 40870 | -0.090243 |
| 3 1 1 1 | 13 41 4 4 | 106 209 | 40874 | 0.070114 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9326
Printed all single excitations greater than 0.190356
Printed all double excitations greater than 0.061356
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= 0.302089
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.219625 5.976287
2 0.297262 8.088907
3 0.302095 8.220436
Converged root to diff. -0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -107.065583211442970
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9763 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8530 %
Double Excitation Contribution : 10.1470 %
||T1||/||T2|| : 2.9758
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 141 | | 0.812454 |
| 1 3 | 2 1 | 142 | | 0.413147 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 25 38 3 4 | 87 206 | 40267 | -0.086414 |
| 3 1 1 1 | 29 38 3 4 | 91 206 | 40271 | 0.064861 |
| 3 1 1 1 | 25 38 4 4 | 118 206 | 40298 | -0.095771 |
| 3 1 1 1 | 29 38 4 4 | 122 206 | 40302 | 0.076090 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9260
Printed all single excitations greater than 0.189582
Printed all double excitations greater than 0.063709
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0889 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6571 %
Double Excitation Contribution : 9.3429 %
||T1||/||T2|| : 3.1150
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.740689 |
| 3 1 | 2 4 | 95 | | -0.510439 |
| 3 1 | 3 4 | 96 | | 0.244111 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 26 1 3 | 4 138 | 26856 | -0.076873 |
| 1 1 3 1 | 29 25 1 3 | 169 137 | 26825 | -0.075800 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9383
Printed all single excitations greater than 0.190428
Printed all double excitations greater than 0.061132
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2204 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6014 %
Double Excitation Contribution : 9.3986 %
||T1||/||T2|| : 3.1048
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 141 | | 0.224149 |
| 1 3 | 3 1 | 143 | | 0.781912 |
| 1 3 | 4 1 | 144 | | 0.320140 |
| 1 3 | 7 1 | 147 | | 0.293706 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 9 41 3 4 | 71 209 | 40839 | -0.079778 |
| 3 1 1 1 | 9 41 4 4 | 102 209 | 40870 | -0.090157 |
| 3 1 1 1 | 13 41 4 4 | 106 209 | 40874 | 0.070080 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9326
Printed all single excitations greater than 0.190370
Printed all double excitations greater than 0.061314
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= 0.297262
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.219643 5.976796
2 0.297271 8.089147
Converged root to diff. -0.000009 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -107.070408013798456
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9768 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8768 %
Double Excitation Contribution : 10.1232 %
||T1||/||T2|| : 2.9797
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 141 | | 0.812569 |
| 1 3 | 2 1 | 142 | | 0.413198 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 25 38 3 4 | 87 206 | 40267 | -0.086240 |
| 3 1 1 1 | 29 38 3 4 | 91 206 | 40271 | 0.064793 |
| 3 1 1 1 | 25 38 4 4 | 118 206 | 40298 | -0.095619 |
| 3 1 1 1 | 29 38 4 4 | 122 206 | 40302 | 0.076028 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9260
Printed all single excitations greater than 0.189607
Printed all double excitations greater than 0.063634
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0891 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6768 %
Double Excitation Contribution : 9.3232 %
||T1||/||T2|| : 3.1186
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.740772 |
| 3 1 | 2 4 | 95 | | -0.510482 |
| 3 1 | 3 4 | 96 | | 0.244158 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 26 1 3 | 4 138 | 26856 | -0.076728 |
| 1 1 3 1 | 29 25 1 3 | 169 137 | 26825 | -0.075649 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9384
Printed all single excitations greater than 0.190449
Printed all double excitations greater than 0.061068
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.219643
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.219926 5.984500
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.219926
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.219926 5.984494
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 -107.147752568787894
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9845 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2310 %
Double Excitation Contribution : 9.7690 %
||T1||/||T2|| : 3.0391
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 141 | | 0.814090 |
| 1 3 | 2 1 | 142 | | 0.413970 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 25 38 3 4 | 87 206 | 40267 | -0.083603 |
| 3 1 1 1 | 29 38 3 4 | 91 206 | 40271 | 0.063734 |
| 3 1 1 1 | 25 38 4 4 | 118 206 | 40298 | -0.093331 |
| 3 1 1 1 | 29 38 4 4 | 122 206 | 40302 | 0.075091 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9271
Printed all single excitations greater than 0.189980
Printed all double excitations greater than 0.062511
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 161700
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.301322
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2182935070 5.9400684908
2 0.2956941529 8.0462472021
3 0.2989443733 8.1346901987
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.149385186544919
@@ 3 2 -107.071984540732586
@@ 3 3 -107.068734320314221
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9401 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2595 %
Double Excitation Contribution (+/-): 1.1181 % / 2.6224 %
||T1||/||T2|| : 5.0729
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 141 | | 0.831041 |
| 1 3 | 2 1 | 142 | | 0.430658 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 25 38 3 4 | 87 206 | (-) 40267 | 0.044164 |
| 3 1 1 1 | 25 38 4 4 | 118 206 | (-) 40298 | 0.048224 |
| 2 1 3 2 | 16 28 1 1 | 111 152 | (+) 75193 | 0.040698 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9392
Printed all single excitations greater than 0.196224
Printed all double excitations greater than 0.038681
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0462 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5937 %
Double Excitation Contribution (+/-): 1.0363 % / 2.3700 %
||T1||/||T2|| : 5.3252
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.743182 |
| 3 1 | 2 4 | 95 | | -0.524568 |
| 3 1 | 3 4 | 96 | | 0.258725 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | 0.037699 |
| 1 1 3 1 | 29 25 1 3 | 169 137 | (-) 26825 | 0.037941 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9473
Printed all single excitations greater than 0.196564
Printed all double excitations greater than 0.036912
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1347 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5775 %
Double Excitation Contribution (+/-): 1.0261 % / 2.3965 %
||T1||/||T2|| : 5.3121
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 141 | | 0.253606 |
| 1 3 | 3 1 | 143 | | 0.770062 |
| 1 3 | 4 1 | 144 | | 0.337385 |
| 1 3 | 7 1 | 147 | | 0.324348 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 9 41 3 4 | 71 209 | (-) 40839 | 0.039365 |
| 3 1 1 1 | 9 41 4 4 | 102 209 | (-) 40870 | 0.042882 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9379
Printed all single excitations greater than 0.196548
Printed all double excitations greater than 0.037000
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= 0.298944
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.218308 5.940474
2 0.295705 8.046530
3 0.298954 8.134956
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 -107.068724538205700
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9405 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2645 %
Double Excitation Contribution (+/-): 1.1164 % / 2.6191 %
||T1||/||T2|| : 5.0765
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 141 | | 0.831058 |
| 1 3 | 2 1 | 142 | | 0.430676 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 25 38 3 4 | 87 206 | (-) 40267 | 0.044121 |
| 3 1 1 1 | 25 38 4 4 | 118 206 | (-) 40298 | 0.048183 |
| 2 1 3 2 | 16 28 1 1 | 111 152 | (+) 75193 | 0.040655 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9392
Printed all single excitations greater than 0.196229
Printed all double excitations greater than 0.038655
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0465 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5977 %
Double Excitation Contribution (+/-): 1.0349 % / 2.3673 %
||T1||/||T2|| : 5.3284
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.743215 |
| 3 1 | 2 4 | 95 | | -0.524578 |
| 3 1 | 3 4 | 96 | | 0.258717 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | 0.037664 |
| 1 1 3 1 | 29 25 1 3 | 169 137 | (-) 26825 | 0.037907 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9473
Printed all single excitations greater than 0.196568
Printed all double excitations greater than 0.036891
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1350 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5816 %
Double Excitation Contribution (+/-): 1.0246 % / 2.3938 %
||T1||/||T2|| : 5.3154
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 141 | | 0.253646 |
| 1 3 | 3 1 | 143 | | 0.770085 |
| 1 3 | 4 1 | 144 | | 0.337380 |
| 1 3 | 7 1 | 147 | | 0.324339 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 9 41 3 4 | 71 209 | (-) 40839 | 0.039329 |
| 3 1 1 1 | 9 41 4 4 | 102 209 | (-) 40870 | 0.042846 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9380
Printed all single excitations greater than 0.196552
Printed all double excitations greater than 0.036978
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= 0.295705
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.218321 5.940818
2 0.295714 8.046779
Converged root to diff. -0.000009 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -107.071965005381301
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9408 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2716 %
Double Excitation Contribution (+/-): 1.1140 % / 2.6145 %
||T1||/||T2|| : 5.0814
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 141 | | 0.831096 |
| 1 3 | 2 1 | 142 | | 0.430693 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 25 38 3 4 | 87 206 | (-) 40267 | 0.044059 |
| 3 1 1 1 | 25 38 4 4 | 118 206 | (-) 40298 | 0.048125 |
| 2 1 3 2 | 16 28 1 1 | 111 152 | (+) 75193 | 0.040590 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9392
Printed all single excitations greater than 0.196236
Printed all double excitations greater than 0.038618
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0468 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6035 %
Double Excitation Contribution (+/-): 1.0329 % / 2.3637 %
||T1||/||T2|| : 5.3331
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.743245 |
| 3 1 | 2 4 | 95 | | -0.524591 |
| 3 1 | 3 4 | 96 | | 0.258717 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | 0.037615 |
| 1 1 3 1 | 29 25 1 3 | 169 137 | (-) 26825 | 0.037857 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9473
Printed all single excitations greater than 0.196574
Printed all double excitations greater than 0.036859
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.218321
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.218549 5.947020
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.218549
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.218552 5.947093
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 -107.149127025926475
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9471 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4251 %
Double Excitation Contribution (+/-): 1.0597 % / 2.5152 %
||T1||/||T2|| : 5.1935
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 141 | | 0.831515 |
| 1 3 | 2 1 | 142 | | 0.431033 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 25 38 3 4 | 87 206 | (-) 40267 | 0.042681 |
| 3 1 1 1 | 25 38 4 4 | 118 206 | (-) 40298 | 0.046896 |
| 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | -0.038006 |
| 2 1 3 2 | 16 28 1 1 | 111 152 | (+) 75193 | 0.039112 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9403
Printed all single excitations greater than 0.196393
Printed all double excitations greater than 0.037815
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 74578
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.358322
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2801175665 7.6223867265
2 0.2814171791 7.6577509846
3 0.3545856574 9.6487665590
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.087561127071638
@@ 4 2 -107.086261514460517
@@ 4 3 -107.013093036185595
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6224 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2344 %
Double Excitation Contribution : 9.7656 %
||T1||/||T2|| : 3.0397
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 96 | | 0.528477 |
| 2 3 | 2 1 | 97 | | -0.352602 |
| 3 2 | 1 1 | 65 | | 0.528477 |
| 3 2 | 2 1 | 66 | | -0.352602 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 35 2 3 | 27 147 | 56839 | -0.013798 |
| 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | -0.016664 |
| 4 1 1 1 | 11 35 3 3 | 43 147 | 56855 | -0.013192 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.031246 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.037059 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.061413 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | -0.025311 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | 0.048404 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.039116 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.018991 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | 0.014972 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.012859 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.030447 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.035308 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.056205 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | -0.023179 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | 0.041691 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.031640 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.015220 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | 0.018503 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.020540 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.024597 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.039551 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.017496 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.032184 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | -0.024076 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.013123 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | 0.020880 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | 0.031137 |
| 4 1 1 1 | 5 50 1 4 | 5 218 | 65763 | -0.013953 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | -0.037118 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | 65768 | 0.022888 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.025670 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | -0.026759 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.030447 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.035308 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.056205 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | -0.023179 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.041691 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.031640 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.015220 |
| 4 1 1 1 | 2 52 3 4 | 34 220 | 66044 | -0.016874 |
| 4 1 1 1 | 4 52 3 4 | 36 220 | 66046 | -0.013449 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | 66048 | -0.021537 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | 0.023687 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | 66054 | -0.017414 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.016961 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | 0.018503 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | 0.013123 |
| 4 1 1 1 | 1 55 1 4 | 1 223 | 66389 | 0.012750 |
| 4 1 1 1 | 12 55 2 4 | 28 223 | 66416 | -0.018079 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | 0.014534 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | 56889 | -0.017896 |
| 3 1 2 1 | 14 35 1 3 | 78 147 | 56890 | -0.013345 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | 56892 | 0.025290 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | 0.020880 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | 0.031137 |
| 3 1 2 1 | 21 35 1 3 | 85 147 | 56897 | -0.013953 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | -0.037118 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | 56902 | 0.022888 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | -0.025670 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.026759 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.020328 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.023763 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.036053 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.016501 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.028014 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | -0.018850 |
| 3 1 2 1 | 13 40 1 3 | 77 152 | 57519 | -0.018079 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | 0.014534 |
| 3 1 2 1 | 9 49 1 4 | 73 217 | 65705 | -0.013798 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | -0.016664 |
| 3 1 2 1 | 25 49 1 4 | 89 217 | 65721 | -0.013192 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.031246 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.037059 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.061413 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | -0.025311 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.048404 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.039116 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.018991 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.020328 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.023763 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | 0.036053 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.016501 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.028014 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | -0.018850 |
| 2 1 3 1 | 19 37 1 3 | 114 149 | 57178 | -0.016874 |
| 2 1 3 1 | 21 37 1 3 | 116 149 | 57180 | -0.013449 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | 57182 | -0.021537 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | 0.023687 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | 57188 | -0.017414 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | 0.016961 |
| 2 1 3 1 | 13 40 1 3 | 108 152 | 57550 | -0.016642 |
| 2 1 3 1 | 17 40 1 3 | 112 152 | 57554 | 0.012750 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | 65755 | -0.017896 |
| 2 1 3 1 | 29 49 1 4 | 124 217 | 65756 | -0.013345 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | 65758 | 0.025290 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.014972 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.012859 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | 0.020540 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.024597 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | 0.039551 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.017496 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.032184 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | -0.024076 |
| 2 1 3 1 | 28 54 1 4 | 123 222 | 66385 | -0.016642 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9405
Printed all single excitations greater than 0.189984
Printed all double excitations greater than 0.012500
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6578 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3989 %
Double Excitation Contribution : 9.6011 %
||T1||/||T2|| : 3.0685
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 96 | | -0.531015 |
| 2 3 | 2 1 | 97 | | 0.351433 |
| 3 2 | 1 1 | 65 | | 0.531015 |
| 3 2 | 2 1 | 66 | | -0.351433 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 35 2 3 | 27 147 | 56839 | -0.013843 |
| 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | -0.016726 |
| 4 1 1 1 | 11 35 3 3 | 43 147 | 56855 | -0.013243 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.030559 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.036578 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.061195 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | -0.025161 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | 0.048404 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.039210 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.019001 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | 0.014983 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.012890 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.030559 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.035430 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.056455 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | -0.023263 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | 0.041899 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.031849 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.015294 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | 0.018428 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.018997 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.023515 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.038636 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.017123 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.031773 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | -0.023852 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.012985 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | -0.020962 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.012466 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | -0.031257 |
| 4 1 1 1 | 5 50 1 4 | 5 218 | 65763 | 0.014001 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | 0.037279 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | 65768 | -0.022973 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | 0.025785 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.026869 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | 0.030559 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | -0.035430 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.056455 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.023263 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.041899 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | -0.031849 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | 0.015294 |
| 4 1 1 1 | 2 52 3 4 | 34 220 | 66044 | 0.016777 |
| 4 1 1 1 | 4 52 3 4 | 36 220 | 66046 | 0.013369 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | 66048 | 0.021431 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | -0.023575 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | 66054 | 0.017344 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.016893 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | -0.018428 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.012985 |
| 4 1 1 1 | 1 55 1 4 | 1 223 | 66389 | -0.012491 |
| 4 1 1 1 | 12 55 2 4 | 28 223 | 66416 | 0.016047 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | -0.013622 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | 56889 | -0.017953 |
| 3 1 2 1 | 14 35 1 3 | 78 147 | 56890 | -0.013387 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | 56892 | 0.025387 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | 0.020962 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.012466 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | 0.031257 |
| 3 1 2 1 | 21 35 1 3 | 85 147 | 56897 | -0.014001 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | -0.037279 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | 56902 | 0.022973 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | -0.025785 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.026869 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.020145 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.023515 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.035827 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.016327 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.027893 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | -0.018864 |
| 3 1 2 1 | 13 40 1 3 | 77 152 | 57519 | -0.016047 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | 0.013622 |
| 3 1 2 1 | 9 49 1 4 | 73 217 | 65705 | 0.013843 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | 0.016726 |
| 3 1 2 1 | 25 49 1 4 | 89 217 | 65721 | 0.013243 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | 0.030559 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | -0.036578 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.061195 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.025161 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.048404 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | -0.039210 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | 0.019001 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.020145 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | 0.023515 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.035827 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.016327 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.027893 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | 0.018864 |
| 2 1 3 1 | 19 37 1 3 | 114 149 | 57178 | -0.016777 |
| 2 1 3 1 | 21 37 1 3 | 116 149 | 57180 | -0.013369 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | 57182 | -0.021431 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | 0.023575 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | 57188 | -0.017344 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | 0.016893 |
| 2 1 3 1 | 13 40 1 3 | 108 152 | 57550 | -0.016047 |
| 2 1 3 1 | 17 40 1 3 | 112 152 | 57554 | 0.012491 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | 65755 | 0.017953 |
| 2 1 3 1 | 29 49 1 4 | 124 217 | 65756 | 0.013387 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | 65758 | -0.025387 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | -0.014983 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | 0.012890 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.018997 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | 0.023515 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.038636 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.017123 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.031773 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | 0.023852 |
| 2 1 3 1 | 28 54 1 4 | 123 222 | 66385 | 0.016047 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9422
Printed all single excitations greater than 0.190157
Printed all double excitations greater than 0.012394
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.6488 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2157 %
Double Excitation Contribution : 9.7843 %
||T1||/||T2|| : 3.0365
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 96 | | 0.393144 |
| 2 3 | 2 1 | 97 | | 0.508915 |
| 3 2 | 1 1 | 65 | | 0.393210 |
| 3 2 | 2 1 | 66 | | 0.509002 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | -0.012696 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.023926 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.027123 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.047110 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | -0.017791 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | 0.036010 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.031384 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.013655 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.023422 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.024762 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.043186 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | -0.015425 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | 0.030534 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.026051 |
| 4 1 1 1 | 13 37 4 3 | 61 149 | 57125 | -0.013190 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | -0.026090 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | -0.028445 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | 0.035544 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.057897 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.024434 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.046274 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | 0.037227 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | -0.018408 |
| 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | 0.014577 |
| 4 1 1 1 | 15 43 1 3 | 15 155 | 57835 | -0.012866 |
| 4 1 1 1 | 16 43 1 3 | 16 155 | 57836 | 0.017050 |
| 4 1 1 1 | 4 43 2 3 | 20 155 | 57840 | -0.014282 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | 0.015960 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | 0.022115 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | -0.028802 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | 65768 | 0.014642 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.019391 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | -0.019311 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.023418 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.024757 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.043178 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | -0.015422 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.030528 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.026046 |
| 4 1 1 1 | 15 52 2 4 | 31 220 | 66041 | -0.016720 |
| 4 1 1 1 | 16 52 2 4 | 32 220 | 66042 | -0.012529 |
| 4 1 1 1 | 2 52 3 4 | 34 220 | 66044 | 0.023950 |
| 4 1 1 1 | 4 52 3 4 | 36 220 | 66046 | 0.019640 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | 66048 | 0.029841 |
| 4 1 1 1 | 7 52 3 4 | 39 220 | 66049 | -0.013525 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | -0.035302 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | 66054 | 0.022533 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.024825 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | -0.026085 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.018404 |
| 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | 0.014574 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | 56889 | -0.013571 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | 56892 | 0.018539 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | 0.015963 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | 0.022119 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | -0.028807 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | 56902 | 0.014645 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | -0.019394 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.019314 |
| 3 1 2 1 | 3 37 1 3 | 67 149 | 57131 | -0.015989 |
| 3 1 2 1 | 13 37 1 3 | 77 149 | 57141 | -0.012782 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | -0.026319 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | 0.034209 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.052503 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.022579 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.039747 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | 0.029882 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | -0.014840 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | -0.012694 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.023922 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.027118 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.047102 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | -0.017788 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.036004 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.031379 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.013653 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.026315 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | 0.034203 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.052494 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.022575 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.039741 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | 0.029877 |
| 2 1 3 1 | 16 37 1 3 | 111 149 | 57175 | -0.016722 |
| 2 1 3 1 | 17 37 1 3 | 112 149 | 57176 | -0.012531 |
| 2 1 3 1 | 19 37 1 3 | 114 149 | 57178 | 0.023954 |
| 2 1 3 1 | 21 37 1 3 | 116 149 | 57180 | 0.019644 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | 57182 | 0.029846 |
| 2 1 3 1 | 24 37 1 3 | 119 149 | 57183 | -0.013527 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | -0.035308 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | 57188 | 0.022537 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.024829 |
| 2 1 3 1 | 15 42 1 3 | 110 154 | 57804 | -0.012859 |
| 2 1 3 1 | 16 42 1 3 | 111 154 | 57805 | 0.019067 |
| 2 1 3 1 | 20 42 1 3 | 115 154 | 57809 | -0.016258 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | 65755 | -0.013569 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | 65758 | 0.018536 |
| 2 1 3 1 | 12 51 1 4 | 107 219 | 65991 | -0.013188 |
| 2 1 3 1 | 18 51 1 4 | 113 219 | 65997 | -0.015986 |
| 2 1 3 1 | 28 51 1 4 | 123 219 | 66007 | -0.012780 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.014838 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.028440 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | 0.035538 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.057887 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.024430 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.046266 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | 0.037221 |
| 4 2 1 2 | 14 1 2 1 | 30 225 | 66670 | -0.012864 |
| 4 2 1 2 | 15 1 2 1 | 31 225 | 66671 | 0.017047 |
| 4 2 1 2 | 3 1 3 1 | 35 225 | 66675 | -0.014280 |
| 4 2 1 2 | 13 1 4 1 | 61 225 | 66701 | -0.012857 |
| 4 2 1 2 | 14 1 4 1 | 62 225 | 66702 | 0.019064 |
| 3 2 2 2 | 2 1 1 1 | 66 225 | 66706 | -0.016256 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9524
Printed all single excitations greater than 0.189964
Printed all double excitations greater than 0.012512
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= 0.354586
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.280128 7.622681
2 0.281427 7.658011
3 0.354595 9.649033
Converged root to diff. -0.000010 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -107.013083261806699
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6227 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2504 %
Double Excitation Contribution : 9.7496 %
||T1||/||T2|| : 3.0425
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 96 | | 0.528527 |
| 2 3 | 2 1 | 97 | | -0.352636 |
| 3 2 | 1 1 | 65 | | 0.528527 |
| 3 2 | 2 1 | 66 | | -0.352636 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 35 2 3 | 27 147 | 56839 | -0.013792 |
| 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | -0.016662 |
| 4 1 1 1 | 11 35 3 3 | 43 147 | 56855 | -0.013195 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.031199 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.037007 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.061340 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | -0.025282 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | 0.048375 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.039107 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.018986 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | 0.014973 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.012863 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.030391 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.035247 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.056124 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | -0.023146 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | 0.041659 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.031632 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.015215 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | 0.018499 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.020515 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.024569 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.039508 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.017480 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.032166 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | -0.024072 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.013119 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | 0.020847 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | 0.031101 |
| 4 1 1 1 | 5 50 1 4 | 5 218 | 65763 | -0.013937 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | -0.037084 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | 65768 | 0.022874 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.025659 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | -0.026753 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.030391 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.035247 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.056124 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | -0.023146 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.041659 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.031632 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.015215 |
| 4 1 1 1 | 2 52 3 4 | 34 220 | 66044 | -0.016851 |
| 4 1 1 1 | 4 52 3 4 | 36 220 | 66046 | -0.013430 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | 66048 | -0.021517 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | 0.023668 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | 66054 | -0.017405 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.016955 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | 0.018499 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | 0.013119 |
| 4 1 1 1 | 1 55 1 4 | 1 223 | 66389 | 0.012743 |
| 4 1 1 1 | 12 55 2 4 | 28 223 | 66416 | -0.018067 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | 0.014529 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | 56889 | -0.017856 |
| 3 1 2 1 | 14 35 1 3 | 78 147 | 56890 | -0.013318 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | 56892 | 0.025249 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | 0.020847 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | 0.031101 |
| 3 1 2 1 | 21 35 1 3 | 85 147 | 56897 | -0.013937 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | -0.037084 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | 56902 | 0.022874 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | -0.025659 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.026753 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.020299 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.023731 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.036009 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.016482 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.027995 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | -0.018848 |
| 3 1 2 1 | 13 40 1 3 | 77 152 | 57519 | -0.018067 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | 0.014529 |
| 3 1 2 1 | 9 49 1 4 | 73 217 | 65705 | -0.013792 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | -0.016662 |
| 3 1 2 1 | 25 49 1 4 | 89 217 | 65721 | -0.013195 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.031199 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.037007 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.061340 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | -0.025282 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.048375 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.039107 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.018986 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.020299 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.023731 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | 0.036009 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.016482 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.027995 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | -0.018848 |
| 2 1 3 1 | 19 37 1 3 | 114 149 | 57178 | -0.016851 |
| 2 1 3 1 | 21 37 1 3 | 116 149 | 57180 | -0.013430 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | 57182 | -0.021517 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | 0.023668 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | 57188 | -0.017405 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | 0.016955 |
| 2 1 3 1 | 13 40 1 3 | 108 152 | 57550 | -0.016632 |
| 2 1 3 1 | 17 40 1 3 | 112 152 | 57554 | 0.012743 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | 65755 | -0.017856 |
| 2 1 3 1 | 29 49 1 4 | 124 217 | 65756 | -0.013318 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | 65758 | 0.025249 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.014973 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.012863 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | 0.020515 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.024569 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | 0.039508 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.017480 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.032166 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | -0.024072 |
| 2 1 3 1 | 28 54 1 4 | 123 222 | 66385 | -0.016632 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9405
Printed all single excitations greater than 0.190000
Printed all double excitations greater than 0.012490
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6580 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4153 %
Double Excitation Contribution : 9.5847 %
||T1||/||T2|| : 3.0714
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 96 | | -0.531084 |
| 2 3 | 2 1 | 97 | | 0.351443 |
| 3 2 | 1 1 | 65 | | 0.531084 |
| 3 2 | 2 1 | 66 | | -0.351443 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 35 2 3 | 27 147 | 56839 | -0.013838 |
| 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | -0.016724 |
| 4 1 1 1 | 11 35 3 3 | 43 147 | 56855 | -0.013246 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.030501 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.036520 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.061123 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | -0.025131 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | 0.048377 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.039204 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.018996 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | 0.014983 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.012894 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.030501 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.035367 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.056374 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | -0.023229 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | 0.041867 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.031842 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.015289 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | 0.018423 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.018962 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.023480 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.038592 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.017106 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.031754 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | -0.023846 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.012981 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | -0.020929 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.012448 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | -0.031223 |
| 4 1 1 1 | 5 50 1 4 | 5 218 | 65763 | 0.013986 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | 0.037247 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | 65768 | -0.022961 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | 0.025775 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.026864 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | 0.030501 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | -0.035367 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.056374 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.023229 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.041867 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | -0.031842 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | 0.015289 |
| 4 1 1 1 | 2 52 3 4 | 34 220 | 66044 | 0.016753 |
| 4 1 1 1 | 4 52 3 4 | 36 220 | 66046 | 0.013351 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | 66048 | 0.021409 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | -0.023555 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | 66054 | 0.017334 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.016886 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | -0.018423 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.012981 |
| 4 1 1 1 | 1 55 1 4 | 1 223 | 66389 | -0.012486 |
| 4 1 1 1 | 12 55 2 4 | 28 223 | 66416 | 0.016036 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | -0.013618 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | 56889 | -0.017912 |
| 3 1 2 1 | 14 35 1 3 | 78 147 | 56890 | -0.013360 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | 56892 | 0.025346 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | 0.020929 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.012448 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | 0.031223 |
| 3 1 2 1 | 21 35 1 3 | 85 147 | 56897 | -0.013986 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | -0.037247 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | 56902 | 0.022961 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | -0.025775 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.026864 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.020115 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.023480 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.035779 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.016308 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.027873 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | -0.018858 |
| 3 1 2 1 | 13 40 1 3 | 77 152 | 57519 | -0.016036 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | 0.013618 |
| 3 1 2 1 | 9 49 1 4 | 73 217 | 65705 | 0.013838 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | 0.016724 |
| 3 1 2 1 | 25 49 1 4 | 89 217 | 65721 | 0.013246 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | 0.030501 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | -0.036520 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.061123 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.025131 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.048377 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | -0.039204 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | 0.018996 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.020115 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | 0.023480 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.035779 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.016308 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.027873 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | 0.018858 |
| 2 1 3 1 | 19 37 1 3 | 114 149 | 57178 | -0.016753 |
| 2 1 3 1 | 21 37 1 3 | 116 149 | 57180 | -0.013351 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | 57182 | -0.021409 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | 0.023555 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | 57188 | -0.017334 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | 0.016886 |
| 2 1 3 1 | 13 40 1 3 | 108 152 | 57550 | -0.016036 |
| 2 1 3 1 | 17 40 1 3 | 112 152 | 57554 | 0.012486 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | 65755 | 0.017912 |
| 2 1 3 1 | 29 49 1 4 | 124 217 | 65756 | 0.013360 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | 65758 | -0.025346 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | -0.014983 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | 0.012894 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.018962 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | 0.023480 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.038592 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.017106 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.031754 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | 0.023846 |
| 2 1 3 1 | 28 54 1 4 | 123 222 | 66385 | 0.016036 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9422
Printed all single excitations greater than 0.190174
Printed all double excitations greater than 0.012384
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.6490 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2336 %
Double Excitation Contribution : 9.7664 %
||T1||/||T2|| : 3.0396
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 96 | | 0.393181 |
| 2 3 | 2 1 | 97 | | 0.508963 |
| 3 2 | 1 1 | 65 | | 0.393247 |
| 3 2 | 2 1 | 66 | | 0.509049 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | -0.012693 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.023884 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.027069 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.047048 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | -0.017763 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | 0.035986 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.031376 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.013650 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.023372 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.024702 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.043115 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | -0.015398 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | 0.030509 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.026041 |
| 4 1 1 1 | 13 37 4 3 | 61 149 | 57125 | -0.013186 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | -0.026084 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | -0.028393 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | 0.035496 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.057830 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.024408 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.046246 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | 0.037221 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | -0.018401 |
| 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | 0.014575 |
| 4 1 1 1 | 15 43 1 3 | 15 155 | 57835 | -0.012854 |
| 4 1 1 1 | 16 43 1 3 | 16 155 | 57836 | 0.017032 |
| 4 1 1 1 | 4 43 2 3 | 20 155 | 57840 | -0.014275 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | 0.015931 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | 0.022087 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | -0.028775 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | 65768 | 0.014632 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.019381 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | -0.019307 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.023368 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.024698 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.043108 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | -0.015395 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.030504 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.026037 |
| 4 1 1 1 | 15 52 2 4 | 31 220 | 66041 | -0.016686 |
| 4 1 1 1 | 16 52 2 4 | 32 220 | 66042 | -0.012506 |
| 4 1 1 1 | 2 52 3 4 | 34 220 | 66044 | 0.023915 |
| 4 1 1 1 | 4 52 3 4 | 36 220 | 66046 | 0.019610 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | 66048 | 0.029810 |
| 4 1 1 1 | 7 52 3 4 | 39 220 | 66049 | -0.013510 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | -0.035272 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | 66054 | 0.022521 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.024815 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | -0.026080 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.018398 |
| 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | 0.014573 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | 56889 | -0.013532 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | 56892 | 0.018503 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | 0.015933 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | 0.022091 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | -0.028780 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | 56902 | 0.014634 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | -0.019385 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.019310 |
| 3 1 2 1 | 3 37 1 3 | 67 149 | 57131 | -0.015988 |
| 3 1 2 1 | 13 37 1 3 | 77 149 | 57141 | -0.012784 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | -0.026263 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | 0.034154 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.052430 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.022548 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.039718 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | 0.029877 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | -0.014836 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | -0.012691 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.023880 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.027064 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.047040 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | -0.017760 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.035980 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.031371 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.013648 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.026259 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | 0.034148 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.052421 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.022544 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.039711 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | 0.029872 |
| 2 1 3 1 | 16 37 1 3 | 111 149 | 57175 | -0.016688 |
| 2 1 3 1 | 17 37 1 3 | 112 149 | 57176 | -0.012508 |
| 2 1 3 1 | 19 37 1 3 | 114 149 | 57178 | 0.023919 |
| 2 1 3 1 | 21 37 1 3 | 116 149 | 57180 | 0.019613 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | 57182 | 0.029815 |
| 2 1 3 1 | 24 37 1 3 | 119 149 | 57183 | -0.013513 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | -0.035278 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | 57188 | 0.022525 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.024819 |
| 2 1 3 1 | 15 42 1 3 | 110 154 | 57804 | -0.012848 |
| 2 1 3 1 | 16 42 1 3 | 111 154 | 57805 | 0.019046 |
| 2 1 3 1 | 20 42 1 3 | 115 154 | 57809 | -0.016251 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | 65755 | -0.013530 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | 65758 | 0.018500 |
| 2 1 3 1 | 12 51 1 4 | 107 219 | 65991 | -0.013184 |
| 2 1 3 1 | 18 51 1 4 | 113 219 | 65997 | -0.015985 |
| 2 1 3 1 | 28 51 1 4 | 123 219 | 66007 | -0.012782 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.014833 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.028388 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | 0.035491 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.057820 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.024404 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.046238 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | 0.037214 |
| 4 2 1 2 | 14 1 2 1 | 30 225 | 66670 | -0.012852 |
| 4 2 1 2 | 15 1 2 1 | 31 225 | 66671 | 0.017029 |
| 4 2 1 2 | 3 1 3 1 | 35 225 | 66675 | -0.014273 |
| 4 2 1 2 | 13 1 4 1 | 61 225 | 66701 | -0.012846 |
| 4 2 1 2 | 14 1 4 1 | 62 225 | 66702 | 0.019043 |
| 3 2 2 2 | 2 1 1 1 | 66 225 | 66706 | -0.016248 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9524
Printed all single excitations greater than 0.189983
Printed all double excitations greater than 0.012500
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= 0.281427
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.280308 7.627572
2 0.281597 7.662642
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= 0.281597
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.280308 7.627569
2 0.281597 7.662640
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 -107.086081837453662
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6276 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5438 %
Double Excitation Contribution : 9.4562 %
||T1||/||T2|| : 3.0944
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 96 | | 0.529391 |
| 2 3 | 2 1 | 97 | | -0.353103 |
| 3 2 | 1 1 | 65 | | 0.529391 |
| 3 2 | 2 1 | 66 | | -0.353103 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 35 2 3 | 27 147 | 56839 | -0.013688 |
| 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | -0.016614 |
| 4 1 1 1 | 11 35 3 3 | 43 147 | 56855 | -0.013229 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.030311 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.036018 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.060009 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | -0.024736 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | 0.047825 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.038939 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.018884 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | 0.014975 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.012925 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.029375 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.034122 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.054634 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | -0.022534 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | 0.041050 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.031455 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.015106 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | 0.018424 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.020043 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.024031 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.038746 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.017177 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.031834 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | -0.023976 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.013051 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | 0.020214 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | 0.030429 |
| 4 1 1 1 | 5 50 1 4 | 5 218 | 65763 | -0.013632 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | -0.036475 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | 65768 | 0.022611 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.025453 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | -0.026651 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.029375 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.034122 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.054634 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | -0.022534 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.041050 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.031455 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.015106 |
| 4 1 1 1 | 2 52 3 4 | 34 220 | 66044 | -0.016383 |
| 4 1 1 1 | 4 52 3 4 | 36 220 | 66046 | -0.013081 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | 66048 | -0.021107 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | 0.023315 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | 66054 | -0.017225 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.016832 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | 0.018424 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | 0.013051 |
| 4 1 1 1 | 1 55 1 4 | 1 223 | 66389 | 0.012680 |
| 4 1 1 1 | 12 55 2 4 | 28 223 | 66416 | -0.017909 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | 0.014470 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | 56889 | -0.017062 |
| 3 1 2 1 | 14 35 1 3 | 78 147 | 56890 | -0.012775 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | 56892 | 0.024456 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | 0.020214 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | 0.030429 |
| 3 1 2 1 | 21 35 1 3 | 85 147 | 56897 | -0.013632 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | -0.036475 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | 56902 | 0.022611 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | -0.025453 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.026651 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.019771 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.023135 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.035170 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.016152 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.027630 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | -0.018751 |
| 3 1 2 1 | 13 40 1 3 | 77 152 | 57519 | -0.017909 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | 0.014470 |
| 3 1 2 1 | 9 49 1 4 | 73 217 | 65705 | -0.013688 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | -0.016614 |
| 3 1 2 1 | 25 49 1 4 | 89 217 | 65721 | -0.013229 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.030311 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.036018 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.060009 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | -0.024736 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.047825 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.038939 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.018884 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.019771 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.023135 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | 0.035170 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.016152 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.027630 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | -0.018751 |
| 2 1 3 1 | 19 37 1 3 | 114 149 | 57178 | -0.016383 |
| 2 1 3 1 | 21 37 1 3 | 116 149 | 57180 | -0.013081 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | 57182 | -0.021107 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | 0.023315 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | 57188 | -0.017225 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | 0.016832 |
| 2 1 3 1 | 13 40 1 3 | 108 152 | 57550 | -0.016469 |
| 2 1 3 1 | 17 40 1 3 | 112 152 | 57554 | 0.012680 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | 65755 | -0.017062 |
| 2 1 3 1 | 29 49 1 4 | 124 217 | 65756 | -0.012775 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | 65758 | 0.024456 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.014975 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.012925 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | 0.020043 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.024031 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | 0.038746 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.017177 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.031834 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | -0.023976 |
| 2 1 3 1 | 28 54 1 4 | 123 222 | 66385 | -0.016469 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9404
Printed all single excitations greater than 0.190309
Printed all double excitations greater than 0.012300
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6626 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7169 %
Double Excitation Contribution : 9.2831 %
||T1||/||T2|| : 3.1261
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 96 | | -0.531973 |
| 2 3 | 2 1 | 97 | | 0.351901 |
| 3 2 | 1 1 | 65 | | 0.531973 |
| 3 2 | 2 1 | 66 | | -0.351901 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 35 2 3 | 27 147 | 56839 | -0.013733 |
| 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | -0.016676 |
| 4 1 1 1 | 11 35 3 3 | 43 147 | 56855 | -0.013279 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.029458 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.035442 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.059758 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | -0.024562 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | 0.047822 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.039036 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.018892 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | -0.012260 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | 0.014984 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.012956 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.029458 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.034216 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.054861 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | -0.022609 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | 0.041256 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.031665 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.015180 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | 0.018350 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.018342 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.022862 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.037805 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.016783 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.031417 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | -0.023750 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.012911 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | -0.020297 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | -0.030551 |
| 4 1 1 1 | 5 50 1 4 | 5 218 | 65763 | 0.013681 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | 0.036640 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | 65768 | -0.022698 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | 0.025570 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.026764 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | 0.029458 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | -0.034216 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.054861 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.022609 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.041256 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | -0.031665 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | 0.015180 |
| 4 1 1 1 | 2 52 3 4 | 34 220 | 66044 | 0.016289 |
| 4 1 1 1 | 4 52 3 4 | 36 220 | 66046 | 0.013005 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | 66048 | 0.021003 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | -0.023207 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | 66054 | 0.017155 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.016764 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | -0.018350 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.012911 |
| 4 1 1 1 | 1 55 1 4 | 1 223 | 66389 | -0.012423 |
| 4 1 1 1 | 12 55 2 4 | 28 223 | 66416 | 0.015859 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | -0.013560 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | 56889 | -0.017116 |
| 3 1 2 1 | 14 35 1 3 | 78 147 | 56890 | -0.012815 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | 56892 | 0.024552 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | 0.020297 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | 0.030551 |
| 3 1 2 1 | 21 35 1 3 | 85 147 | 56897 | -0.013681 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | -0.036640 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | 56902 | 0.022698 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | -0.025570 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.026764 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.019568 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.022862 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.034926 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.015969 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.027507 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | -0.018761 |
| 3 1 2 1 | 13 40 1 3 | 77 152 | 57519 | -0.015859 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | 0.013560 |
| 3 1 2 1 | 9 49 1 4 | 73 217 | 65705 | 0.013733 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | 0.016676 |
| 3 1 2 1 | 25 49 1 4 | 89 217 | 65721 | 0.013279 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | 0.029458 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | -0.035442 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.059758 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.024562 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.047822 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | -0.039036 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | 0.018892 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.019568 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | 0.022862 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.034926 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.015969 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.027507 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | 0.018761 |
| 2 1 3 1 | 19 37 1 3 | 114 149 | 57178 | -0.016289 |
| 2 1 3 1 | 21 37 1 3 | 116 149 | 57180 | -0.013005 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | 57182 | -0.021003 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | 0.023207 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | 57188 | -0.017155 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | 0.016764 |
| 2 1 3 1 | 13 40 1 3 | 108 152 | 57550 | -0.015859 |
| 2 1 3 1 | 17 40 1 3 | 112 152 | 57554 | 0.012423 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | 65755 | 0.017116 |
| 2 1 3 1 | 29 49 1 4 | 124 217 | 65756 | 0.012815 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | 65758 | -0.024552 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | 0.012260 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | -0.014984 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | 0.012956 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.018342 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | 0.022862 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.037805 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.016783 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.031417 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | 0.023750 |
| 2 1 3 1 | 28 54 1 4 | 123 222 | 66385 | 0.015859 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9421
Printed all single excitations greater than 0.190491
Printed all double excitations greater than 0.012187
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.280308
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.280309 7.627590
Converged root to diff. -0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -107.087369902884930
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6276 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5438 %
Double Excitation Contribution : 9.4562 %
||T1||/||T2|| : 3.0944
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 96 | | 0.529391 |
| 2 3 | 2 1 | 97 | | -0.353103 |
| 3 2 | 1 1 | 65 | | 0.529391 |
| 3 2 | 2 1 | 66 | | -0.353103 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 35 2 3 | 27 147 | 56839 | -0.013688 |
| 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | -0.016614 |
| 4 1 1 1 | 11 35 3 3 | 43 147 | 56855 | -0.013229 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.030311 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.036018 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.060009 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | -0.024736 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | 0.047825 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.038939 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.018884 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | 0.014975 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.012925 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.029375 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.034122 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.054634 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | -0.022534 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | 0.041050 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.031455 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.015106 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | 0.018424 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.020043 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.024031 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.038746 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.017177 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.031834 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | -0.023976 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.013051 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | 0.020214 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | 0.030429 |
| 4 1 1 1 | 5 50 1 4 | 5 218 | 65763 | -0.013632 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | -0.036475 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | 65768 | 0.022611 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.025453 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | -0.026651 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.029375 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.034122 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.054634 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | -0.022534 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.041050 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.031455 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.015106 |
| 4 1 1 1 | 2 52 3 4 | 34 220 | 66044 | -0.016383 |
| 4 1 1 1 | 4 52 3 4 | 36 220 | 66046 | -0.013081 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | 66048 | -0.021107 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | 0.023315 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | 66054 | -0.017225 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.016832 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | 0.018424 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | 0.013051 |
| 4 1 1 1 | 1 55 1 4 | 1 223 | 66389 | 0.012680 |
| 4 1 1 1 | 12 55 2 4 | 28 223 | 66416 | -0.017909 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | 0.014470 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | 56889 | -0.017062 |
| 3 1 2 1 | 14 35 1 3 | 78 147 | 56890 | -0.012775 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | 56892 | 0.024456 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | 0.020214 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | 0.030429 |
| 3 1 2 1 | 21 35 1 3 | 85 147 | 56897 | -0.013632 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | -0.036475 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | 56902 | 0.022611 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | -0.025453 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.026651 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.019771 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.023135 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.035170 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.016152 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.027630 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | -0.018751 |
| 3 1 2 1 | 13 40 1 3 | 77 152 | 57519 | -0.017909 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | 0.014470 |
| 3 1 2 1 | 9 49 1 4 | 73 217 | 65705 | -0.013688 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | -0.016614 |
| 3 1 2 1 | 25 49 1 4 | 89 217 | 65721 | -0.013229 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.030311 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.036018 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.060009 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | -0.024736 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.047825 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.038939 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.018884 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.019771 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.023135 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | 0.035170 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.016152 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.027630 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | -0.018751 |
| 2 1 3 1 | 19 37 1 3 | 114 149 | 57178 | -0.016383 |
| 2 1 3 1 | 21 37 1 3 | 116 149 | 57180 | -0.013081 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | 57182 | -0.021107 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | 0.023315 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | 57188 | -0.017225 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | 0.016832 |
| 2 1 3 1 | 13 40 1 3 | 108 152 | 57550 | -0.016469 |
| 2 1 3 1 | 17 40 1 3 | 112 152 | 57554 | 0.012680 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | 65755 | -0.017062 |
| 2 1 3 1 | 29 49 1 4 | 124 217 | 65756 | -0.012775 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | 65758 | 0.024456 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.014975 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.012925 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | 0.020043 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.024031 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | 0.038746 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.017177 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.031834 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | -0.023976 |
| 2 1 3 1 | 28 54 1 4 | 123 222 | 66385 | -0.016469 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9404
Printed all single excitations greater than 0.190309
Printed all double excitations greater than 0.012300
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 149030
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.357804
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2784221414 7.5762518611
2 0.2812853646 7.6541641300
3 0.3542693214 9.6401586175
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.089256552231362
@@ 4 2 -107.086393328944439
@@ 4 3 -107.013409372223876
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5763 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6489 %
Double Excitation Contribution (+/-): 0.8808 % / 2.4703 %
||T1||/||T2|| : 5.3704
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 96 | | 0.539550 |
| 2 3 | 2 1 | 97 | | -0.366295 |
| 3 2 | 1 1 | 65 | | 0.539555 |
| 3 2 | 2 1 | 66 | | -0.366292 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | 0.008489 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.015457 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.018500 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.030990 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | 0.012735 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | -0.024565 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.019941 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.009662 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | -0.007638 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.014403 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.007491 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.017158 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.022474 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.028038 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | -0.008141 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | 0.011492 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | 0.018087 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | -0.021029 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.013697 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.016086 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.007702 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | 0.008192 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | -0.009625 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.009816 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.012124 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.020034 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.008817 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.016518 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | 0.012492 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (+) 65760 | 0.009970 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | -0.010651 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | 0.014616 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | -0.015895 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | -0.016909 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | 0.018929 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | (+) 65768 | 0.010361 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | (-) 65768 | -0.011694 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.011124 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.013099 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.011584 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.013668 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.014402 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.017158 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.028038 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.011492 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.021029 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.016086 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.007702 |
| 4 1 1 1 | 2 52 3 4 | 34 220 | (+) 66044 | -0.007817 |
| 4 1 1 1 | 2 52 3 4 | 34 220 | (-) 66044 | 0.008851 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | (+) 66048 | -0.010065 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | 0.011225 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | 0.010752 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | -0.012308 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | (+) 66054 | -0.008109 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | (-) 66054 | 0.009059 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | 0.007445 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | -0.008813 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | 0.008192 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | -0.009625 |
| 4 1 1 1 | 12 55 2 4 | 28 223 | (-) 66416 | 0.008927 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | -0.007680 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | (+) 56889 | -0.008771 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | (-) 56889 | 0.009168 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | (+) 56892 | 0.012119 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | (-) 56892 | -0.012923 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (+) 56894 | 0.009970 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | -0.010651 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | 0.014616 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | -0.015895 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.016909 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.018929 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | (+) 56902 | 0.010361 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | (-) 56902 | -0.011694 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.011125 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.013099 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.011584 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.013668 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | -0.008845 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.011153 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.012264 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.017838 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.008153 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.011894 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.014223 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | (+) 57270 | -0.008134 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | 0.009729 |
| 3 1 2 1 | 13 40 1 3 | 77 152 | (-) 57519 | 0.008927 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | -0.007680 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | 0.008489 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.015457 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.018500 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.030990 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.012734 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.024565 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.019941 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.009662 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.007490 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | -0.008845 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.011153 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | -0.017838 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.008153 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.014223 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | 0.009729 |
| 2 1 3 1 | 19 37 1 3 | 114 149 | (+) 57178 | -0.007817 |
| 2 1 3 1 | 19 37 1 3 | 114 149 | (-) 57178 | 0.008851 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | (+) 57182 | -0.010065 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | 0.011225 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.010751 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.012308 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | (+) 57188 | -0.008109 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | (-) 57188 | 0.009059 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | 0.007445 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | -0.008813 |
| 2 1 3 1 | 13 40 1 3 | 108 152 | (-) 57550 | 0.007391 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | (+) 65755 | -0.008771 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | (-) 65755 | 0.009168 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | (+) 65758 | 0.012119 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | (-) 65758 | -0.012922 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | -0.007638 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | -0.009816 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.012124 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | -0.020035 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.008817 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.016519 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | 0.012492 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.022474 |
| 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | -0.012264 |
| 2 1 3 1 | 28 54 1 4 | 123 222 | (-) 66385 | 0.007391 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.008141 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.018087 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.011894 |
| 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.013697 |
| 3 2 2 2 | 10 12 1 1 | 74 236 | (+) 68100 | 0.008134 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9358
Printed all single excitations greater than 0.196620
Printed all double excitations greater than 0.007322
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6542 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5361 %
Double Excitation Contribution (+/-): 0.9164 % / 2.5475 %
||T1||/||T2|| : 5.2791
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 96 | | -0.548539 |
| 2 3 | 2 1 | 97 | | 0.362816 |
| 3 2 | 1 1 | 65 | | 0.548539 |
| 3 2 | 2 1 | 66 | | -0.362816 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | 0.008641 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.016209 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.019221 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.031884 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | 0.013127 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | -0.025141 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.020344 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.009867 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | -0.007786 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.014730 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.007898 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.017551 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.023399 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.028642 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | -0.008494 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | 0.011741 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | 0.018819 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | -0.021423 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.014140 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.016337 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.007827 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | 0.008110 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | -0.009528 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.010529 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.012591 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.020330 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.008951 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.016566 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | 0.012438 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (+) 65760 | -0.010178 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | 0.010863 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | -0.014899 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | 0.016188 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | 0.017230 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | -0.019277 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | (+) 65768 | -0.010529 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | (-) 65768 | 0.011882 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.011318 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.013325 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.011768 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.013886 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | -0.014730 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | 0.017551 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.028642 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.011741 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.021423 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | 0.016337 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.007827 |
| 4 1 1 1 | 2 52 3 4 | 34 220 | (+) 66044 | 0.007803 |
| 4 1 1 1 | 2 52 3 4 | 34 220 | (-) 66044 | -0.008822 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | (+) 66048 | 0.010031 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | -0.011163 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | -0.010683 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | 0.012218 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | (+) 66054 | 0.008054 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | (-) 66054 | -0.008989 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.008736 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | -0.008110 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | 0.009528 |
| 4 1 1 1 | 12 55 2 4 | 28 223 | (-) 66416 | -0.009175 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | 0.007479 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | (+) 56889 | -0.008969 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | (-) 56889 | 0.009367 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | (+) 56892 | 0.012375 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | (-) 56892 | -0.013181 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (+) 56894 | 0.010178 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | -0.010863 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | 0.014899 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | -0.016188 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.017230 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.019277 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | (+) 56902 | 0.010529 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | (-) 56902 | -0.011882 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.011318 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.013325 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.011768 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.013886 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | -0.008859 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.011203 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.012589 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.017814 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.008199 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.012253 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.014155 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | (+) 57270 | -0.008213 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | 0.009575 |
| 3 1 2 1 | 13 40 1 3 | 77 152 | (-) 57519 | 0.009175 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | -0.007479 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | -0.008641 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | -0.016209 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | 0.019221 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.031884 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.013127 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.025141 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | 0.020344 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.009867 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | 0.007898 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | 0.008859 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.011203 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.017814 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.008199 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.014155 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | -0.009575 |
| 2 1 3 1 | 19 37 1 3 | 114 149 | (+) 57178 | -0.007803 |
| 2 1 3 1 | 19 37 1 3 | 114 149 | (-) 57178 | 0.008822 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | (+) 57182 | -0.010031 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | 0.011163 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.010683 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.012218 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | (+) 57188 | -0.008054 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | (-) 57188 | 0.008989 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | -0.008736 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | (+) 65755 | 0.008969 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | (-) 65755 | -0.009367 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | (+) 65758 | -0.012375 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | (-) 65758 | 0.013181 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | 0.007785 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.010529 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.012591 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.020330 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.008951 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.016566 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | -0.012438 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.023399 |
| 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.012589 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.008494 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.018819 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.012253 |
| 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | 0.014140 |
| 3 2 2 2 | 10 12 1 1 | 74 236 | (+) 68100 | -0.008213 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9439
Printed all single excitations greater than 0.196506
Printed all double excitations greater than 0.007445
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.6402 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2734 %
Double Excitation Contribution (+/-): 1.1413 % / 2.5853 %
||T1||/||T2|| : 5.0827
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 96 | | 0.413582 |
| 2 3 | 2 1 | 97 | | 0.517703 |
| 3 2 | 1 1 | 65 | | 0.414510 |
| 3 2 | 2 1 | 66 | | 0.518914 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.012353 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.014836 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.024926 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | 0.009657 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | -0.019082 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.016512 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.011634 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.026450 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.014235 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.022322 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.022939 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | -0.012096 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | 0.008651 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | 0.014954 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | -0.016273 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.011837 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.013701 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | -0.011247 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | 0.013305 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | 0.015016 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | -0.017237 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.029356 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.012060 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.023436 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | -0.018984 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | 0.009323 |
| 4 1 1 1 | 16 43 1 3 | 16 155 | (-) 57836 | -0.008630 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (+) 65760 | 0.008124 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | -0.008370 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | 0.010896 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | -0.011636 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | -0.013761 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | 0.015141 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | (-) 65768 | -0.007727 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.008703 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.010199 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.008564 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.010162 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.011608 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.014203 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.022887 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.008632 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.016236 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.013670 |
| 4 1 1 1 | 15 52 2 4 | 31 220 | (+) 66041 | -0.008118 |
| 4 1 1 1 | 15 52 2 4 | 31 220 | (-) 66041 | 0.008548 |
| 4 1 1 1 | 2 52 3 4 | 34 220 | (+) 66044 | 0.011335 |
| 4 1 1 1 | 2 52 3 4 | 34 220 | (-) 66044 | -0.012212 |
| 4 1 1 1 | 4 52 3 4 | 36 220 | (+) 66046 | 0.009091 |
| 4 1 1 1 | 4 52 3 4 | 36 220 | (-) 66046 | -0.010050 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | (+) 66048 | 0.013736 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | -0.015218 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | -0.015892 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | 0.017964 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | (+) 66054 | 0.010089 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | (-) 66054 | -0.011470 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | -0.010675 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.012631 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | -0.011220 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | 0.013274 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.009301 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | (+) 56892 | 0.009474 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | (-) 56892 | -0.009772 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (+) 56894 | 0.008142 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | -0.008389 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | 0.010920 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | -0.011662 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.013792 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.015175 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | (-) 56902 | -0.007744 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.008723 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.010221 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.008583 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.010185 |
| 3 1 2 1 | 3 37 1 3 | 67 149 | (-) 57131 | 0.008143 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | 0.014608 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | -0.015748 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | -0.023482 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.026535 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.010861 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.017037 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.020035 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | (+) 57270 | 0.012954 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | -0.015243 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.012325 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.014803 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.024870 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.009636 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.019040 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.016475 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.026389 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | 0.014574 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.015711 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.026472 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.010835 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.019988 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | -0.015207 |
| 2 1 3 1 | 16 37 1 3 | 111 149 | (+) 57175 | -0.008137 |
| 2 1 3 1 | 16 37 1 3 | 111 149 | (-) 57175 | 0.008569 |
| 2 1 3 1 | 19 37 1 3 | 114 149 | (+) 57178 | 0.011362 |
| 2 1 3 1 | 19 37 1 3 | 114 149 | (-) 57178 | -0.012240 |
| 2 1 3 1 | 21 37 1 3 | 116 149 | (+) 57180 | 0.009112 |
| 2 1 3 1 | 21 37 1 3 | 116 149 | (-) 57180 | -0.010074 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | (+) 57182 | 0.013769 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | -0.015254 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | -0.015930 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | 0.018006 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | (+) 57188 | 0.010113 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | (-) 57188 | -0.011497 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | -0.010700 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.012660 |
| 2 1 3 1 | 16 42 1 3 | 111 154 | (-) 57805 | -0.009686 |
| 2 1 3 1 | 20 42 1 3 | 115 154 | (-) 57809 | 0.008234 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | (+) 65758 | 0.009453 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | (-) 65758 | -0.009750 |
| 2 1 3 1 | 18 51 1 4 | 113 219 | (-) 65997 | 0.008124 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.014982 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.017195 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.029287 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.012031 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.023381 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | -0.018940 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.022272 |
| 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.023426 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.012068 |
| 4 2 1 2 | 15 1 2 1 | 31 225 | (-) 66671 | -0.008610 |
| 4 2 1 2 | 14 1 4 1 | 62 225 | (-) 66702 | -0.009664 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.014921 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.016997 |
| 3 2 2 2 | 2 1 1 1 | 66 225 | (-) 66706 | 0.008215 |
| 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.011810 |
| 3 2 2 2 | 10 12 1 1 | 74 236 | (+) 68100 | -0.012923 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9534
Printed all single excitations greater than 0.196238
Printed all double excitations greater than 0.007722
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= 0.354269
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.278437 7.576652
2 0.281302 7.654616
3 0.354290 9.640710
Converged root to diff. -0.000020 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -107.013389103415818
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5767 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6548 %
Double Excitation Contribution (+/-): 0.8791 % / 2.4661 %
||T1||/||T2|| : 5.3753
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 96 | | 0.539558 |
| 2 3 | 2 1 | 97 | | -0.366332 |
| 3 2 | 1 1 | 65 | | 0.539562 |
| 3 2 | 2 1 | 66 | | -0.366330 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | 0.008487 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.015428 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.018470 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.030953 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | 0.012720 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | -0.024550 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.019934 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.009659 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | -0.007638 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.014374 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.007476 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.017129 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.022435 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.027999 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | -0.008130 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | 0.011478 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | 0.018070 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | -0.021014 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.013690 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.016078 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.007700 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | 0.008190 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | -0.009622 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.009802 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.012109 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.020014 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.008808 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.016511 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | 0.012489 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (+) 65760 | 0.009954 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | -0.010634 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | 0.014596 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | -0.015877 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | -0.016891 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | 0.018911 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | (+) 65768 | 0.010352 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | (-) 65768 | -0.011686 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.011118 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.013091 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.011579 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.013663 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.014374 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.017128 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.027999 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.011478 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.021014 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.016078 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.007700 |
| 4 1 1 1 | 2 52 3 4 | 34 220 | (+) 66044 | -0.007808 |
| 4 1 1 1 | 2 52 3 4 | 34 220 | (-) 66044 | 0.008841 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | (+) 66048 | -0.010057 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | 0.011216 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | 0.010744 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | -0.012299 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | (+) 66054 | -0.008104 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | (-) 66054 | 0.009055 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | 0.007442 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | -0.008809 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | 0.008190 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | -0.009622 |
| 4 1 1 1 | 12 55 2 4 | 28 223 | (-) 66416 | 0.008921 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | -0.007678 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | (+) 56889 | -0.008753 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | (-) 56889 | 0.009149 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | (+) 56892 | 0.012097 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | (-) 56892 | -0.012902 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (+) 56894 | 0.009954 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | -0.010634 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | 0.014596 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | -0.015877 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.016891 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.018911 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | (+) 56902 | 0.010352 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | (-) 56902 | -0.011686 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.011118 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.013092 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.011579 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.013663 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | -0.008831 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.011136 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.012248 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.017819 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.008144 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.011885 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.014215 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | (+) 57270 | -0.008132 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | 0.009726 |
| 3 1 2 1 | 13 40 1 3 | 77 152 | (-) 57519 | 0.008921 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | -0.007678 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | 0.008487 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.015428 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.018470 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.030953 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.012720 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.024550 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.019934 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.009659 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.007476 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | -0.008831 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.011136 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | -0.017819 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.008144 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.014215 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | 0.009726 |
| 2 1 3 1 | 19 37 1 3 | 114 149 | (+) 57178 | -0.007807 |
| 2 1 3 1 | 19 37 1 3 | 114 149 | (-) 57178 | 0.008841 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | (+) 57182 | -0.010057 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | 0.011216 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.010744 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.012299 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | (+) 57188 | -0.008104 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | (-) 57188 | 0.009054 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | 0.007442 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | -0.008809 |
| 2 1 3 1 | 13 40 1 3 | 108 152 | (-) 57550 | 0.007386 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | (+) 65755 | -0.008753 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | (-) 65755 | 0.009149 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | (+) 65758 | 0.012097 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | (-) 65758 | -0.012902 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | -0.007638 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | -0.009803 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.012109 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | -0.020015 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.008808 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.016512 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | 0.012489 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.022435 |
| 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | -0.012248 |
| 2 1 3 1 | 28 54 1 4 | 123 222 | (-) 66385 | 0.007386 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.008130 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.018070 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.011885 |
| 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.013689 |
| 3 2 2 2 | 10 12 1 1 | 74 236 | (+) 68100 | 0.008132 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9358
Printed all single excitations greater than 0.196626
Printed all double excitations greater than 0.007316
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6546 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5421 %
Double Excitation Contribution (+/-): 0.9146 % / 2.5433 %
||T1||/||T2|| : 5.2839
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 96 | | -0.548569 |
| 2 3 | 2 1 | 97 | | 0.362822 |
| 3 2 | 1 1 | 65 | | 0.548569 |
| 3 2 | 2 1 | 66 | | -0.362822 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | 0.008638 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.016183 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.019192 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.031845 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | 0.013113 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | -0.025126 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.020337 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.009863 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | -0.007784 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.014701 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.007883 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.017521 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.023362 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.028603 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | -0.008481 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | 0.011726 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | 0.018802 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | -0.021408 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.014133 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.016331 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.007823 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | 0.008107 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | -0.009525 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.010515 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.012576 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.020310 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.008942 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.016557 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | 0.012435 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (+) 65760 | -0.010162 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | 0.010847 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | -0.014882 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | 0.016171 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | 0.017214 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | -0.019261 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | (+) 65768 | -0.010522 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | (-) 65768 | 0.011874 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.011311 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.013318 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.011764 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.013881 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | -0.014701 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | 0.017521 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.028603 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.011726 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.021408 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | 0.016331 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.007824 |
| 4 1 1 1 | 2 52 3 4 | 34 220 | (+) 66044 | 0.007792 |
| 4 1 1 1 | 2 52 3 4 | 34 220 | (-) 66044 | -0.008811 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | (+) 66048 | 0.010021 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | -0.011153 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | -0.010674 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | 0.012209 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | (+) 66054 | 0.008048 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | (-) 66054 | -0.008984 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.008732 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | -0.008107 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | 0.009525 |
| 4 1 1 1 | 12 55 2 4 | 28 223 | (-) 66416 | -0.009170 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | 0.007475 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | (+) 56889 | -0.008950 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | (-) 56889 | 0.009348 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | (+) 56892 | 0.012355 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | (-) 56892 | -0.013162 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (+) 56894 | 0.010162 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | -0.010847 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | 0.014882 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | -0.016171 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.017214 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.019261 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | (+) 56902 | 0.010522 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | (-) 56902 | -0.011874 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.011311 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.013318 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.011764 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.013881 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | -0.008844 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.011187 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.012570 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.017794 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.008191 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.012242 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.014147 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | (+) 57270 | -0.008209 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | 0.009572 |
| 3 1 2 1 | 13 40 1 3 | 77 152 | (-) 57519 | 0.009170 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | -0.007475 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | -0.008638 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | -0.016183 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | 0.019192 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.031845 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.013113 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.025126 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | 0.020337 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.009863 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | 0.007883 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | 0.008844 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.011187 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.017794 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.008191 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.014147 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | -0.009572 |
| 2 1 3 1 | 19 37 1 3 | 114 149 | (+) 57178 | -0.007792 |
| 2 1 3 1 | 19 37 1 3 | 114 149 | (-) 57178 | 0.008811 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | (+) 57182 | -0.010021 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | 0.011153 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.010674 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.012209 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | (+) 57188 | -0.008048 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | (-) 57188 | 0.008984 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | -0.008732 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | (+) 65755 | 0.008951 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | (-) 65755 | -0.009348 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | (+) 65758 | -0.012355 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | (-) 65758 | 0.013162 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | 0.007784 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.010515 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.012576 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.020310 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.008942 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.016557 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | -0.012435 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.023362 |
| 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.012570 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.008481 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.018802 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.012242 |
| 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | 0.014133 |
| 3 2 2 2 | 10 12 1 1 | 74 236 | (+) 68100 | -0.008209 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9439
Printed all single excitations greater than 0.196512
Printed all double excitations greater than 0.007438
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.6407 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2808 %
Double Excitation Contribution (+/-): 1.1388 % / 2.5804 %
||T1||/||T2|| : 5.0879
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 96 | | 0.413633 |
| 2 3 | 2 1 | 97 | | 0.517706 |
| 3 2 | 1 1 | 65 | | 0.414558 |
| 3 2 | 2 1 | 66 | | 0.518914 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.012329 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.014813 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.024891 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | 0.009644 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | -0.019070 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.016506 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.011608 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.026399 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.014210 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.022289 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.022903 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | -0.012079 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | 0.008639 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | 0.014944 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | -0.016259 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.011832 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.013695 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | -0.011242 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | 0.013300 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | 0.014994 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | -0.017210 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.029321 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.012045 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.023421 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | -0.018977 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | 0.009318 |
| 4 1 1 1 | 16 43 1 3 | 16 155 | (-) 57836 | -0.008621 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (+) 65760 | 0.008110 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | -0.008357 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | 0.010883 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | -0.011622 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | -0.013747 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | 0.015127 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | (-) 65768 | -0.007721 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.008698 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.010193 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.008561 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.010159 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.011582 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.014178 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.022852 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.008620 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.016223 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.013664 |
| 4 1 1 1 | 15 52 2 4 | 31 220 | (+) 66041 | -0.008103 |
| 4 1 1 1 | 15 52 2 4 | 31 220 | (-) 66041 | 0.008533 |
| 4 1 1 1 | 2 52 3 4 | 34 220 | (+) 66044 | 0.011319 |
| 4 1 1 1 | 2 52 3 4 | 34 220 | (-) 66044 | -0.012194 |
| 4 1 1 1 | 4 52 3 4 | 36 220 | (+) 66046 | 0.009077 |
| 4 1 1 1 | 4 52 3 4 | 36 220 | (-) 66046 | -0.010036 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | (+) 66048 | 0.013722 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | -0.015202 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | -0.015878 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | 0.017949 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | (+) 66054 | 0.010082 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | (-) 66054 | -0.011463 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | -0.010668 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.012623 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | -0.011216 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | 0.013269 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.009296 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | (+) 56892 | 0.009457 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | (-) 56892 | -0.009756 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (+) 56894 | 0.008128 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | -0.008376 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | 0.010907 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | -0.011648 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.013778 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.015161 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | (-) 56902 | -0.007738 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.008717 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.010216 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.008580 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.010181 |
| 3 1 2 1 | 3 37 1 3 | 67 149 | (-) 57131 | 0.008140 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | 0.014584 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | -0.015721 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | -0.023448 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.026500 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.010847 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.017023 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.020021 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | (+) 57270 | 0.012947 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | -0.015236 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.012301 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.014781 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.024835 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.009623 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.019028 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.016469 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.026339 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | 0.014550 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.015684 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.026438 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.010822 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.019974 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | -0.015201 |
| 2 1 3 1 | 16 37 1 3 | 111 149 | (+) 57175 | -0.008122 |
| 2 1 3 1 | 16 37 1 3 | 111 149 | (-) 57175 | 0.008553 |
| 2 1 3 1 | 19 37 1 3 | 114 149 | (+) 57178 | 0.011346 |
| 2 1 3 1 | 19 37 1 3 | 114 149 | (-) 57178 | -0.012223 |
| 2 1 3 1 | 21 37 1 3 | 116 149 | (+) 57180 | 0.009099 |
| 2 1 3 1 | 21 37 1 3 | 116 149 | (-) 57180 | -0.010060 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | (+) 57182 | 0.013754 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | -0.015237 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | -0.015915 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | 0.017991 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | (+) 57188 | 0.010106 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | (-) 57188 | -0.011489 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | -0.010693 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.012653 |
| 2 1 3 1 | 16 42 1 3 | 111 154 | (-) 57805 | -0.009678 |
| 2 1 3 1 | 20 42 1 3 | 115 154 | (-) 57809 | 0.008230 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | (+) 65758 | 0.009436 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | (-) 65758 | -0.009734 |
| 2 1 3 1 | 18 51 1 4 | 113 219 | (-) 65997 | 0.008121 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.014960 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.017168 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.029252 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.012017 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.023366 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | -0.018932 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.022239 |
| 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.023393 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.012052 |
| 4 2 1 2 | 15 1 2 1 | 31 225 | (-) 66671 | -0.008601 |
| 4 2 1 2 | 14 1 4 1 | 62 225 | (-) 66702 | -0.009656 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.014911 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.016982 |
| 3 2 2 2 | 2 1 1 1 | 66 225 | (-) 66706 | 0.008211 |
| 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.011805 |
| 3 2 2 2 | 10 12 1 1 | 74 236 | (+) 68100 | -0.012917 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9534
Printed all single excitations greater than 0.196246
Printed all double excitations greater than 0.007714
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= 0.281302
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.278559 7.579963
2 0.281462 7.658959
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= 0.281462
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.278560 7.580011
2 0.281463 7.659007
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 -107.086215358088140
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5800 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7737 %
Double Excitation Contribution (+/-): 0.8448 % / 2.3816 %
||T1||/||T2|| : 5.4768
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 96 | | 0.539800 |
| 2 3 | 2 1 | 97 | | -0.366479 |
| 3 2 | 1 1 | 65 | | 0.539801 |
| 3 2 | 2 1 | 66 | | -0.366479 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | 0.008454 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.014875 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.017897 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.030223 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | 0.012417 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | -0.024243 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.019829 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.009596 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | -0.007632 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.013735 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.016476 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.021686 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.027186 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | -0.007867 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | 0.011139 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | 0.017733 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | -0.020676 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.013579 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.015971 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.007634 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | 0.008146 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | -0.009578 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.009465 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.011769 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.019585 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.008630 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.016324 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | 0.012430 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (+) 65760 | 0.009593 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | -0.010306 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | 0.014211 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | -0.015524 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | -0.016549 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | 0.018585 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | (+) 65768 | 0.010202 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | (-) 65768 | -0.011542 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.011002 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.012975 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.011515 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.013598 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.013735 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.016476 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.027186 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.011139 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.020676 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.015971 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.007634 |
| 4 1 1 1 | 2 52 3 4 | 34 220 | (+) 66044 | -0.007533 |
| 4 1 1 1 | 2 52 3 4 | 34 220 | (-) 66044 | 0.008599 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | (+) 66048 | -0.009819 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | 0.011002 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | 0.010548 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | -0.012112 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | (+) 66054 | -0.008001 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | (-) 66054 | 0.008957 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | 0.007374 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | -0.008741 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | 0.008146 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | -0.009579 |
| 4 1 1 1 | 12 55 2 4 | 28 223 | (-) 66416 | 0.008804 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | -0.007639 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | (+) 56889 | -0.008281 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | (-) 56889 | 0.008744 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | (+) 56892 | 0.011637 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | (-) 56892 | -0.012492 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (+) 56894 | 0.009593 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | -0.010306 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | 0.014211 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | -0.015524 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.016549 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.018585 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | (+) 56902 | 0.010202 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | (-) 56902 | -0.011542 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.011002 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.012975 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.011515 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.013598 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | -0.008447 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.010759 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.011867 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.017347 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.007951 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.011684 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.014010 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | (+) 57270 | -0.008070 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | 0.009668 |
| 3 1 2 1 | 13 40 1 3 | 77 152 | (-) 57519 | 0.008804 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | -0.007639 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | 0.008454 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.014875 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.017897 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.030223 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.012417 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.024243 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.019829 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.009596 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | -0.008447 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.010759 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | -0.017347 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.007951 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.014010 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | 0.009668 |
| 2 1 3 1 | 19 37 1 3 | 114 149 | (+) 57178 | -0.007533 |
| 2 1 3 1 | 19 37 1 3 | 114 149 | (-) 57178 | 0.008599 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | (+) 57182 | -0.009819 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | 0.011002 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.010548 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.012112 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | (+) 57188 | -0.008001 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | (-) 57188 | 0.008957 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | 0.007374 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | -0.008741 |
| 2 1 3 1 | 13 40 1 3 | 108 152 | (-) 57550 | 0.007267 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | (+) 65755 | -0.008281 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | (-) 65755 | 0.008744 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | (+) 65758 | 0.011637 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | (-) 65758 | -0.012492 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | -0.007632 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | -0.009465 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.011769 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | -0.019585 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.008630 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.016324 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | 0.012430 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.021686 |
| 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | -0.011867 |
| 2 1 3 1 | 28 54 1 4 | 123 222 | (-) 66385 | 0.007267 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.007867 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.017733 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.011684 |
| 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.013579 |
| 3 2 2 2 | 10 12 1 1 | 74 236 | (+) 68100 | 0.008070 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9356
Printed all single excitations greater than 0.196747
Printed all double excitations greater than 0.007185
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6590 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6632 %
Double Excitation Contribution (+/-): 0.8785 % / 2.4583 %
||T1||/||T2|| : 5.3823
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 96 | | -0.548865 |
| 2 3 | 2 1 | 97 | | 0.362982 |
| 3 2 | 1 1 | 65 | | 0.548865 |
| 3 2 | 2 1 | 66 | | -0.362982 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | 0.008604 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.015697 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.018651 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.031115 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | 0.012813 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | -0.024814 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.020230 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.009800 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | -0.007778 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.014059 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.007560 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.016864 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.022592 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.027781 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | -0.008208 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | 0.011381 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | 0.018455 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | -0.021064 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.014019 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.016222 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.007757 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | 0.008062 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | -0.009480 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.010256 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.012278 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.019892 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.008773 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.016370 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | 0.012375 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (+) 65760 | -0.009790 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | 0.010509 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | -0.014487 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | 0.015808 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | 0.016863 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | -0.018927 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | (+) 65768 | -0.010368 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | (-) 65768 | 0.011727 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.011192 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.013199 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.011699 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.013816 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | -0.014059 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | 0.016864 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.027781 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.011381 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.021064 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | 0.016222 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.007757 |
| 4 1 1 1 | 2 52 3 4 | 34 220 | (+) 66044 | 0.007514 |
| 4 1 1 1 | 2 52 3 4 | 34 220 | (-) 66044 | -0.008566 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | (+) 66048 | 0.009780 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | -0.010936 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | -0.010474 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | 0.012019 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | (+) 66054 | 0.007943 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | (-) 66054 | -0.008885 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.008663 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | -0.008062 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | 0.009480 |
| 4 1 1 1 | 12 55 2 4 | 28 223 | (-) 66416 | -0.009071 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | 0.007437 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | (+) 56889 | -0.008463 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | (-) 56889 | 0.008930 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | (+) 56892 | 0.011883 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | (-) 56892 | -0.012740 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (+) 56894 | 0.009790 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | -0.010509 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | 0.014487 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | -0.015808 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.016863 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.018927 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | (+) 56902 | 0.010368 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | (-) 56902 | -0.011727 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.011192 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.013199 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.011699 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.013816 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | -0.008468 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.010822 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.012184 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.017330 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.008002 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.012038 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.013942 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | (+) 57270 | -0.008145 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | 0.009514 |
| 3 1 2 1 | 13 40 1 3 | 77 152 | (-) 57519 | 0.009071 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | -0.007437 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | -0.008604 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | -0.015697 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | 0.018651 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.031115 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.012813 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.024814 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | 0.020230 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.009800 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | 0.007560 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | 0.008468 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.010822 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.017330 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.008002 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.013942 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | -0.009514 |
| 2 1 3 1 | 19 37 1 3 | 114 149 | (+) 57178 | -0.007514 |
| 2 1 3 1 | 19 37 1 3 | 114 149 | (-) 57178 | 0.008566 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | (+) 57182 | -0.009780 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | 0.010936 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.010474 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.012019 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | (+) 57188 | -0.007943 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | (-) 57188 | 0.008885 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | -0.008663 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | (+) 65755 | 0.008463 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | (-) 65755 | -0.008930 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | (+) 65758 | -0.011883 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | (-) 65758 | 0.012740 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | 0.007778 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.010256 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.012278 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.019892 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.008773 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.016370 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | -0.012375 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.022592 |
| 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.012184 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.008208 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.018455 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.012038 |
| 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | 0.014019 |
| 3 2 2 2 | 10 12 1 1 | 74 236 | (+) 68100 | -0.008145 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9438
Printed all single excitations greater than 0.196635
Printed all double excitations greater than 0.007307
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.278560
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.278567 7.580199
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 -107.089111481417433
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5802 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7776 %
Double Excitation Contribution (+/-): 0.8436 % / 2.3788 %
||T1||/||T2|| : 5.4802
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 96 | | 0.539811 |
| 2 3 | 2 1 | 97 | | -0.366496 |
| 3 2 | 1 1 | 65 | | 0.539812 |
| 3 2 | 2 1 | 66 | | -0.366496 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | 0.008453 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.014858 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.017879 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.030198 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | 0.012405 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | -0.024230 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.019824 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.009593 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | -0.007631 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.013715 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.016456 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.021660 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.027161 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | -0.007857 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | 0.011128 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | 0.017720 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | -0.020666 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.013574 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.015967 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.007632 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | 0.008144 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | -0.009576 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.009454 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.011758 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.019569 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.008625 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.016316 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | 0.012427 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (+) 65760 | 0.009582 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | -0.010295 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | 0.014200 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | -0.015513 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | -0.016538 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | 0.018573 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | (+) 65768 | 0.010198 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | (-) 65768 | -0.011537 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.010997 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.012970 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.011512 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.013595 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.013715 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.016456 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.027161 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.011128 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.020666 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.015967 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.007632 |
| 4 1 1 1 | 2 52 3 4 | 34 220 | (+) 66044 | -0.007527 |
| 4 1 1 1 | 2 52 3 4 | 34 220 | (-) 66044 | 0.008591 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | (+) 66048 | -0.009812 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | 0.010995 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | 0.010541 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | -0.012105 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | (+) 66054 | -0.007997 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | (-) 66054 | 0.008954 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | 0.007371 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | -0.008739 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | 0.008144 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | -0.009576 |
| 4 1 1 1 | 12 55 2 4 | 28 223 | (-) 66416 | 0.008800 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | -0.007638 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | (+) 56889 | -0.008269 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | (-) 56889 | 0.008731 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | (+) 56892 | 0.011625 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | (-) 56892 | -0.012480 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (+) 56894 | 0.009582 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | -0.010295 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | 0.014200 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | -0.015513 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.016538 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.018574 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | (+) 56902 | 0.010198 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | (-) 56902 | -0.011537 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.010997 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.012970 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.011512 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.013595 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | -0.008436 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.010748 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.011853 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.017334 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.007945 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.011676 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.014005 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | (+) 57270 | -0.008067 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | 0.009666 |
| 3 1 2 1 | 13 40 1 3 | 77 152 | (-) 57519 | 0.008800 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | -0.007638 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | 0.008453 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.014858 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.017879 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.030198 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.012405 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.024230 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.019824 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.009593 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | -0.008436 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.010748 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | -0.017334 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.007945 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.014005 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | 0.009666 |
| 2 1 3 1 | 19 37 1 3 | 114 149 | (+) 57178 | -0.007527 |
| 2 1 3 1 | 19 37 1 3 | 114 149 | (-) 57178 | 0.008591 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | (+) 57182 | -0.009812 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | 0.010995 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.010541 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.012105 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | (+) 57188 | -0.007997 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | (-) 57188 | 0.008954 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | 0.007371 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | -0.008739 |
| 2 1 3 1 | 13 40 1 3 | 108 152 | (-) 57550 | 0.007265 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | (+) 65755 | -0.008269 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | (-) 65755 | 0.008731 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | (+) 65758 | 0.011625 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | (-) 65758 | -0.012480 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | -0.007631 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | -0.009454 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.011758 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | -0.019569 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.008625 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.016316 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | 0.012427 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.021660 |
| 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | -0.011854 |
| 2 1 3 1 | 28 54 1 4 | 123 222 | (-) 66385 | 0.007265 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.007857 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.017720 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.011676 |
| 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.013574 |
| 3 2 2 2 | 10 12 1 1 | 74 236 | (+) 68100 | 0.008067 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9356
Printed all single excitations greater than 0.196751
Printed all double excitations greater than 0.007180
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -106.9824892127
Total MP2 energy: -107.3572755289
Total CC2 energy: -107.3622668860
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2005291 | 5.45667 | 44011.044 | 91.26 |
| ^1A1 | 2 | 0.2470740 | 6.72323 | 54226.478 | 91.48 |
| ^1A1 | 3 | 0.2508449 | 6.82584 | 55054.091 | 90.31 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1993206 | 5.42379 | 43745.813 | 96.63 |
| ^3A1 | 2 | 0.2436545 | 6.63018 | 53475.979 | 97.01 |
| ^3A1 | 3 | 0.2463812 | 6.70437 | 54074.414 | 96.87 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1846700 | 5.02513 | 40530.375 | 91.04 |
| ^1B1 | 2 | 0.2634766 | 7.16956 | 57826.439 | 91.43 |
| ^1B1 | 3 | 0.2664149 | 7.24952 | 58471.321 | 91.38 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1843249 | 5.01574 | 40454.634 | 96.66 |
| ^3B1 | 2 | 0.2627432 | 7.14961 | 57665.464 | 96.77 |
| ^3B1 | 3 | 0.2643656 | 7.19375 | 58021.548 | 96.77 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1846700 | 5.02513 | 40530.375 | 91.04 |
| ^1B2 | 2 | 0.2634766 | 7.16956 | 57826.439 | 91.43 |
| ^1B2 | 3 | 0.2664149 | 7.24952 | 58471.321 | 91.38 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1843249 | 5.01574 | 40454.634 | 96.66 |
| ^3B2 | 2 | 0.2627432 | 7.14961 | 57665.464 | 96.77 |
| ^3B2 | 3 | 0.2643656 | 7.19375 | 58021.548 | 96.77 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2470742 | 6.72323 | 54226.516 | 91.13 |
| ^1A2 | 2 | 0.2482973 | 6.75651 | 54494.948 | 91.39 |
| ^1A2 | 3 | 0.3137747 | 8.53824 | 68865.578 | 90.80 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2463794 | 6.70432 | 54074.017 | 96.87 |
| ^3A2 | 2 | 0.2481069 | 6.75133 | 54453.167 | 96.74 |
| ^3A2 | 3 | 0.3136624 | 8.53519 | 68840.936 | 96.45 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -107.1617378133
2 ^1A1 -107.1151928692
3 ^1A1 -107.1114219891
1 ^3A1 -107.1629462932
2 ^3A1 -107.1186123933
3 ^3A1 -107.1158857270
1 ^1B1 -107.1775969088
2 ^1B1 -107.0987902394
3 ^1B1 -107.0958519440
1 ^3B1 -107.1779420102
2 ^3B1 -107.0995236983
3 ^3B1 -107.0979012576
1 ^1B2 -107.1775969088
2 ^1B2 -107.0987902394
3 ^1B2 -107.0958519440
1 ^3B2 -107.1779420102
2 ^3B2 -107.0995236983
3 ^3B2 -107.0979012576
1 ^1A2 -107.1151926968
2 ^1A2 -107.1139696300
3 ^1A2 -107.0484922223
1 ^3A2 -107.1158875353
2 ^3A2 -107.1141599981
3 ^3A2 -107.0486044991
Total SCF energy: -106.9824892127
Total RSTAR energy: -107.3622668860
Total CCSD energy: -107.3560669242
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2421937 | 6.59043 | 53155.380 | 95.14 |
| ^1A1 | 2 | 0.2834103 | 7.71199 | 62201.363 | 95.06 |
| ^1A1 | 3 | 0.2977002 | 8.10083 | 65337.641 | 94.93 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2383361 | 6.48545 | 52308.719 | 98.35 |
| ^3A1 | 2 | 0.2759686 | 7.50949 | 60568.113 | 98.49 |
| ^3A1 | 3 | 0.2807478 | 7.63954 | 61617.018 | 98.41 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2246951 | 6.11427 | 49314.881 | 94.98 |
| ^1B1 | 2 | 0.3012542 | 8.19754 | 66117.647 | 95.15 |
| ^1B1 | 3 | 0.3051810 | 8.30440 | 66979.493 | 95.12 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2224262 | 6.05252 | 48816.907 | 98.32 |
| ^3B1 | 2 | 0.2988043 | 8.13088 | 65579.966 | 98.39 |
| ^3B1 | 3 | 0.3013224 | 8.19940 | 66132.620 | 98.38 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2246951 | 6.11427 | 49314.881 | 94.98 |
| ^1B2 | 2 | 0.3012542 | 8.19754 | 66117.647 | 95.15 |
| ^1B2 | 3 | 0.3051810 | 8.30440 | 66979.493 | 95.12 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2224262 | 6.05252 | 48816.907 | 98.32 |
| ^3B2 | 2 | 0.2988043 | 8.13088 | 65579.966 | 98.39 |
| ^3B2 | 3 | 0.3013224 | 8.19940 | 66132.620 | 98.38 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2834107 | 7.71200 | 62201.468 | 94.93 |
| ^1A2 | 2 | 0.2846175 | 7.74484 | 62466.321 | 95.14 |
| ^1A2 | 3 | 0.3583217 | 9.75043 | 78642.518 | 95.12 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2807459 | 7.63948 | 61616.600 | 98.41 |
| ^3A2 | 2 | 0.2842856 | 7.73581 | 62393.484 | 98.34 |
| ^3A2 | 3 | 0.3578045 | 9.73636 | 78529.005 | 98.32 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -107.1138731920
2 ^1A1 -107.0726566570
3 ^1A1 -107.0583667263
1 ^3A1 -107.1177308599
2 ^3A1 -107.0800982920
3 ^3A1 -107.0753191286
1 ^1B1 -107.1313717933
2 ^1B1 -107.0548127538
3 ^1B1 -107.0508858979
1 ^3B1 -107.1336407283
2 ^3B1 -107.0572626106
3 ^3B1 -107.0547445346
1 ^1B2 -107.1313717933
2 ^1B2 -107.0548127538
3 ^1B2 -107.0508858979
1 ^3B2 -107.1336407283
2 ^3B2 -107.0572626106
3 ^3B2 -107.0547445346
1 ^1A2 -107.0726561821
2 ^1A2 -107.0714494229
3 ^1A2 -106.9977452443
1 ^3A2 -107.0753210351
2 ^3A2 -107.0717812888
3 ^3A2 -106.9982624456
Total SCF energy: -106.9824892127
Total RSTAR energy: -107.3560669242
Total CC3 energy: -107.3676786936
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2363783 | 6.43218 | 51879.042 | 90.24 |
| ^1A1 | 2 | 0.2803097 | 7.62762 | 61520.874 | 90.88 |
| ^1A1 | 3 | 0.2904568 | 7.90373 | 63747.891 | 89.15 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2338515 | 6.36342 | 51324.467 | 96.31 |
| ^3A1 | 2 | 0.2747077 | 7.47518 | 60291.360 | 96.93 |
| ^3A1 | 3 | 0.2785669 | 7.58019 | 61138.369 | 96.78 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2199261 | 5.98449 | 48268.205 | 90.23 |
| ^1B1 | 2 | 0.2972707 | 8.08915 | 65243.372 | 90.68 |
| ^1B1 | 3 | 0.3020955 | 8.22044 | 66302.294 | 90.60 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2185517 | 5.94709 | 47966.546 | 96.43 |
| ^3B1 | 2 | 0.2957137 | 8.04678 | 64901.652 | 96.60 |
| ^3B1 | 3 | 0.2989542 | 8.13496 | 65612.852 | 96.58 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2199261 | 5.98449 | 48268.205 | 90.23 |
| ^1B2 | 2 | 0.2972707 | 8.08915 | 65243.372 | 90.68 |
| ^1B2 | 3 | 0.3020955 | 8.22044 | 66302.294 | 90.60 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2185517 | 5.94709 | 47966.546 | 96.43 |
| ^3B2 | 2 | 0.2957137 | 8.04678 | 64901.652 | 96.60 |
| ^3B2 | 3 | 0.2989542 | 8.13496 | 65612.852 | 96.58 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2803088 | 7.62759 | 61520.668 | 90.54 |
| ^1A2 | 2 | 0.2815969 | 7.66264 | 61803.366 | 90.72 |
| ^1A2 | 3 | 0.3545954 | 9.64903 | 77824.701 | 90.23 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2785672 | 7.58020 | 61138.436 | 96.78 |
| ^3A2 | 2 | 0.2814633 | 7.65901 | 61774.061 | 96.66 |
| ^3A2 | 3 | 0.3542896 | 9.64071 | 77757.576 | 96.28 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -107.1313003826
2 ^1A1 -107.0873689659
3 ^1A1 -107.0772219289
1 ^3A1 -107.1338272136
2 ^3A1 -107.0929710402
3 ^3A1 -107.0891117869
1 ^1B1 -107.1477525688
2 ^1B1 -107.0704080138
3 ^1B1 -107.0655832114
1 ^3B1 -107.1491270259
2 ^3B1 -107.0719650054
3 ^3B1 -107.0687245382
1 ^1B2 -107.1477525688
2 ^1B2 -107.0704080138
3 ^1B2 -107.0655832114
1 ^3B2 -107.1491270259
2 ^3B2 -107.0719650054
3 ^3B2 -107.0687245382
1 ^1A2 -107.0873699029
2 ^1A2 -107.0860818375
3 ^1A2 -107.0130832618
1 ^3A2 -107.0891114814
2 ^3A2 -107.0862153581
3 ^3A2 -107.0133891034
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 54123.811 13583.174
Date and time (Linux) : Thu Jan 23 11:18:47 2020
Host name : nazare073.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 15 hours 2 minutes 11 seconds
Total wall time used in DALTON: 3 hours 46 minutes 26 seconds
Date and time (Linux) : Thu Jan 23 11:18:47 2020
Host name : nazare073.cluster
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