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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Jan 22 22:16:34 2020
Host name : cribbar001
* 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 1.700
*******************************************************************
*********** 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 0.45848472 Isotope 1
3 : 0.00000000 0.00000000 -1.24151528 Isotope 1
The following elements were found: X Y
SYMGRP: Point group information
-------------------------------
@ Full point group is: C(oo,v)
@ Represented as: C2v
@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
* Group multiplication table
| E C2z Oxz Oyz
-----+--------------------
E | E C2z Oxz Oyz
C2z | C2z E Oyz Oxz
Oxz | Oxz Oyz E C2z
Oyz | Oyz Oxz C2z E
* Character table
| E C2z Oxz Oyz
-----+--------------------
A1 | 1 1 1 1
B1 | 1 -1 1 -1
B2 | 1 -1 -1 1
A2 | 1 1 -1 -1
* Direct product table
| A1 B1 B2 A2
-----+--------------------
A1 | A1 B1 B2 A2
B1 | B1 A1 A2 B2
B2 | B2 A2 A1 B1
A2 | A2 B2 B1 A1
Isotopic Masses
---------------
Li 7.016005
F 18.998403
Total mass: 26.014408 amu
Natural abundance: 92.500 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 2
Total number of atoms: 2
Basis set used is "cc-pVQZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
Li 1 3.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
F 1 9.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
----------------------------------------------------------------------
total: 2 12.0000 166 140
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.2415152826
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.4584847174
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 : 0.899601 0.000000
Max interatomic separation is 0.8996 Angstrom ( 1.7000 Bohr)
between atoms 2 and 1, "F " and "Li ".
Min YX interatomic separation is 0.8996 Angstrom ( 1.7000 Bohr)
@ WARNING: Number of short HX and YX bond lengths: 0 1
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
@ WARNING: but "Angstrom" was not specified in .mol file
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F Li 0.899601
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 4.146610 0.000000 1.000000 0.000000
IC 4.146610 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 121877.64 MHz ( 4.065401 cm-1)
@ Nuclear repulsion energy : 15.882352941176 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 0.40181661 1.02131588 3.40674308
Time used in DERHAM is 0.13 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 5.22 seconds
Total CPU time used in HERMIT: 5.53 seconds
Total wall time used in HERMIT: 1.75 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
-26.384308 -2.803808 -1.427594 -0.588694 -0.179692
-0.105105
Huckel EWMO eigenvalues for symmetry : 2
-0.743868 -0.116132
Huckel EWMO eigenvalues for symmetry : 3
-0.743868 -0.116132
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Jan 22 22:16:36 2020
Host name : cribbar001
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 1.21 seconds
WALL time used in FORMSUP is 0.63 seconds
@ 1 -106.153763515 2.83D+00 -1.06D+02 4 1 1 0
Virial theorem: -V/T = 1.948477
@ MULPOP Li 0.83; F -0.83;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -106.412786503 7.14D-01 -2.59D-01 4 1 1 0
Virial theorem: -V/T = 1.980267
@ MULPOP Li 0.52; F -0.52;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -106.444463936 3.06D-01 -3.17D-02 4 1 1 0
Virial theorem: -V/T = 1.970721
@ MULPOP Li 0.50; F -0.50;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -106.452291479 9.68D-02 -7.83D-03 4 1 1 0
Virial theorem: -V/T = 1.975720
@ MULPOP Li 0.45; F -0.45;
4 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 5 -106.454141313 3.05D-02 -1.85D-03 4 1 1 0
Virial theorem: -V/T = 1.975305
@ MULPOP Li 0.44; F -0.44;
5 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 6 -106.454423502 6.92D-03 -2.82D-04 4 1 1 0
Virial theorem: -V/T = 1.975403
@ MULPOP Li 0.43; F -0.43;
-----------------------------------------------------------------------------
@ 7 -106.454436392 1.43D-03 -1.29D-05 4 1 1 0
Virial theorem: -V/T = 1.975415
@ MULPOP Li 0.43; F -0.43;
-----------------------------------------------------------------------------
@ 8 -106.454436744 3.12D-04 -3.52D-07 4 1 1 0
Virial theorem: -V/T = 1.975419
@ MULPOP Li 0.43; F -0.43;
-----------------------------------------------------------------------------
@ 9 -106.454436760 5.14D-05 -1.61D-08 4 1 1 0
Virial theorem: -V/T = 1.975417
@ MULPOP Li 0.43; F -0.43;
-----------------------------------------------------------------------------
@ 10 -106.454436761 8.17D-06 -4.43D-10 4 1 1 0
Virial theorem: -V/T = 1.975417
@ MULPOP Li 0.43; F -0.43;
-----------------------------------------------------------------------------
@ 11 -106.454436761 1.27D-06 -8.01D-12 4 1 1 0
Virial theorem: -V/T = 1.975417
@ MULPOP Li 0.43; F -0.43;
-----------------------------------------------------------------------------
@ 12 -106.454436761 3.77D-07 -2.27D-13 4 1 1 0
@ *** DIIS converged in 12 iterations !
@ Converged SCF energy, gradient: -106.454436760556 3.77D-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 -26.14019985 -2.53306162 -1.36726212 -0.47182601 0.01057043
0.04363058 0.07202217 0.13819467 0.17552845 0.18980182
0.21171579 0.34956369 0.43923671 0.45038405 0.47757402
0.50561969 0.56863024 0.74346686 0.89404619 0.99433865
1.01219306 1.06571740 1.20714705 1.27232987
2 B1 -0.60823887 0.03617910 0.12921768 0.19154712 0.34559044
0.46244376 0.50326100 0.55546468 0.72924576 0.98377514
1.17451263 1.26834473 1.37117144 1.37824845 1.40902409
1.67799226 2.06409554 2.67924976 3.45623514 4.13925468
4.82183371
3 B2 -0.60823887 0.03617910 0.12921768 0.19154712 0.34559044
0.46244376 0.50326100 0.55546468 0.72924576 0.98377514
1.17451263 1.26834473 1.37117144 1.37824845 1.40902409
1.67799226 2.06409554 2.67924976 3.45623514 4.13925468
4.82183371
4 A2 0.17552845 0.47757402 0.50561969 1.01219306 1.20714705
1.27232987 1.33263066 1.99450442 2.54759935 4.88830850
6.07242740 11.96525702 12.02857825 15.24324354 15.55888910
31.95583426
E(LUMO) : 0.01057043 au (symmetry 1)
- E(HOMO) : -0.47182601 au (symmetry 1)
------------------------------------------
gap : 0.48239645 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 3.095 1.103
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -106.454436760556
@ Nuclear repulsion: 15.882352941176
@ Electronic energy: -122.336789701733
@ Final gradient norm: 0.000000376685
Date and time (Linux) : Wed Jan 22 22:16:37 2020
Host name : cribbar001
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 22Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :s -0.0004 -0.9713 -0.1978 0.0105 -0.0113 0.0190 -0.0430
2 Li :s -0.0006 -0.1073 0.2781 -0.4651 -0.1114 0.0413 0.0804
3 Li :s -0.0022 -0.0303 0.0644 0.2104 -14.3878 11.9434 -38.7314
4 Li :s -0.0035 -0.0187 0.0798 -0.2991 24.7666 -27.9994 65.1186
5 Li :s 0.0001 0.0005 -0.0028 0.0136 -3.3965 3.0117 -6.1301
6 Li :pz -0.0003 -0.0515 0.1081 -0.2625 0.0071 0.0042 -0.0190
7 Li :pz -0.0025 0.2153 -0.1552 0.1368 -0.3820 -3.2326 -1.5243
8 Li :pz -0.0001 0.0071 -0.0042 0.0355 -0.1528 -1.1912 -1.1621
9 Li :pz 0.0000 -0.0014 0.0009 -0.0050 0.5230 1.4105 0.7133
10 Li :dxx 0.0002 0.0049 -0.0101 0.0262 0.0361 0.0439 0.0792
11 Li :dyy 0.0002 0.0049 -0.0101 0.0262 0.0361 0.0439 0.0792
12 Li :dzz -0.0000 0.0062 0.0019 -0.0036 -0.0398 -0.3982 -0.1475
13 Li :dxx 0.0007 0.0075 -0.0117 -0.0188 -0.0937 0.6392 -0.0702
14 Li :dyy 0.0007 0.0075 -0.0117 -0.0188 -0.0937 0.6392 -0.0702
15 Li :dzz 0.0005 0.0025 -0.0123 -0.0414 0.0623 1.2955 0.3036
16 Li :dxx 0.0005 0.0030 -0.0124 0.0393 -2.6791 3.2256 -7.1004
17 Li :dyy 0.0005 0.0030 -0.0124 0.0393 -2.6791 3.2256 -7.1004
18 Li :dzz 0.0005 0.0031 -0.0106 0.0615 -2.7070 3.0791 -7.1352
19 Li :fxxz 0.0002 -0.0166 0.0124 -0.0118 0.0175 0.1634 0.0576
20 Li :fyyz 0.0002 -0.0166 0.0124 -0.0118 0.0175 0.1634 0.0576
21 Li :fzzz 0.0001 -0.0144 0.0142 -0.0167 0.0012 0.0721 0.0060
22 Li :fxxz 0.0002 -0.0163 0.0129 -0.0143 0.0519 0.3487 0.1889
23 Li :fyyz 0.0002 -0.0163 0.0129 -0.0143 0.0519 0.3487 0.1889
24 Li :fzzz 0.0002 -0.0162 0.0126 -0.0105 0.0562 0.3605 0.1986
25 Li :g500 -0.0000 -0.0002 -0.0003 0.0026 0.0066 -0.0011 0.0116
26 Li :g500 -0.0000 -0.0003 -0.0007 0.0051 0.0132 -0.0022 0.0231
27 Li :g500 -0.0000 0.0005 -0.0009 0.0071 -0.0033 -0.0783 -0.0217
28 Li :g500 -0.0000 -0.0002 -0.0003 0.0026 0.0066 -0.0011 0.0116
29 Li :g500 -0.0000 0.0005 -0.0009 0.0071 -0.0033 -0.0783 -0.0217
30 Li :g500 0.0000 0.0011 -0.0004 0.0048 -0.0117 -0.0859 -0.0392
31 F :s -1.0018 0.0067 -0.0082 -0.0006 -0.0002 0.0025 0.0008
32 F :s -0.0088 -0.2620 0.9216 -0.0888 0.0178 -0.0176 -0.0258
33 F :s -0.0004 0.0030 -0.0055 0.0224 0.0004 -0.0354 -0.0203
34 F :s 0.0030 0.0262 0.0062 0.0138 -0.0179 -0.0176 -0.0804
35 F :s 0.0048 -0.0098 0.0318 -0.0263 0.4199 2.7920 1.6397
36 F :pz -0.0004 0.1620 0.0564 0.9851 0.0523 -0.0502 -0.0666
37 F :pz 0.0010 0.0214 -0.0113 0.0481 -0.0064 0.0716 -0.0117
38 F :pz -0.0006 -0.0740 -0.0037 -0.1521 0.0235 -0.3137 0.0378
39 F :pz -0.0002 -0.0287 -0.0104 0.0651 -0.0752 -0.5236 -0.3681
46 F :dxx -0.0001 0.0051 -0.0000 0.0217 -0.0044 -0.0372 -0.0279
47 F :dyy -0.0001 0.0051 -0.0000 0.0217 -0.0044 -0.0372 -0.0279
48 F :dzz 0.0000 0.0030 0.0025 0.0217 -0.0027 -0.0120 -0.0287
52 F :fxxz 0.0000 0.0052 -0.0021 0.0165 -0.0025 0.0224 -0.0070
53 F :fyyz 0.0000 0.0052 -0.0021 0.0165 -0.0025 0.0224 -0.0070
54 F :fzzz 0.0000 0.0075 -0.0024 0.0189 -0.0029 0.0228 -0.0068
Orbital 8 9 10 11 12 13 14
1 Li :s -0.0136 0.0000 -0.0444 0.0328 -0.0109 -0.1151 -0.2298
2 Li :s -0.0371 0.0000 -0.1776 0.2397 0.0967 -0.3989 -0.3199
3 Li :s -21.7989 -0.0000 -47.0793 43.4860 -31.2440 65.5387 -4.4543
4 Li :s 53.1700 -0.0000 82.9695 -59.7535 88.5260 -90.4891 23.9613
5 Li :s -3.6650 0.0000 -5.2902 3.7775 -4.2033 4.3998 -1.0501
6 Li :pz 0.0195 -0.0000 0.0450 -0.0105 -0.0092 0.0782 0.0045
7 Li :pz 7.3050 -0.0000 1.3987 6.9661 16.6313 10.7744 6.8854
8 Li :pz 2.7832 0.0000 0.3568 2.6646 3.0958 1.8101 0.1970
9 Li :pz -1.1472 -0.0000 -0.0994 -0.8406 -0.7675 -0.4357 -0.0165
10 Li :dxx 0.0109 -0.4235 -0.2042 -0.3192 -0.1639 0.4111 0.0243
11 Li :dyy 0.0109 0.4235 -0.2042 -0.3192 -0.1639 0.4111 0.0243
12 Li :dzz 0.5594 -0.0000 0.5574 1.1751 1.2192 1.2217 1.2987
13 Li :dxx -1.9695 1.9012 0.4140 -0.2875 -3.5150 -3.7579 -0.3562
14 Li :dyy -1.9695 -1.9012 0.4140 -0.2875 -3.5150 -3.7579 -0.3562
15 Li :dzz -1.4769 0.0000 -2.3376 -3.8300 -2.9819 -3.4489 -4.5710
16 Li :dxx -6.0605 -0.9243 -10.0817 6.5148 -11.1637 11.2942 -3.4411
17 Li :dyy -6.0605 0.9243 -10.0817 6.5148 -11.1637 11.2942 -3.4411
18 Li :dzz -6.7038 0.0000 -8.9054 7.5313 -11.6862 10.9522 -2.6243
19 Li :fxxz -0.3610 -0.0108 -0.1237 -0.3858 -0.7683 -0.2459 0.2463
20 Li :fyyz -0.3610 0.0108 -0.1237 -0.3858 -0.7683 -0.2459 0.2463
21 Li :fzzz -0.1706 0.0000 -0.0535 -0.1184 -0.3594 -0.0519 0.1268
22 Li :fxxz -0.8031 0.0274 -0.0884 -0.8021 -1.8546 -1.3642 -1.1579
23 Li :fyyz -0.8031 -0.0274 -0.0884 -0.8021 -1.8546 -1.3642 -1.1579
24 Li :fzzz -0.8065 0.0000 -0.1751 -0.9388 -1.7994 -1.0601 -0.1128
25 Li :g500 0.0449 -0.1444 -0.0651 -0.0560 0.0377 0.1522 -0.0712
26 Li :g500 0.0898 0.0000 -0.1301 -0.1119 0.0754 0.3045 -0.1424
27 Li :g500 0.1111 -0.1450 0.0764 0.2113 0.1865 0.4312 0.3727
28 Li :g500 0.0449 0.1444 -0.0651 -0.0560 0.0377 0.1522 -0.0712
29 Li :g500 0.1111 0.1450 0.0764 0.2113 0.1865 0.4312 0.3727
30 Li :g500 0.0840 -0.0000 0.1457 0.2915 0.1886 0.3140 0.4829
31 F :s -0.0111 -0.0000 0.0065 0.0035 -0.0241 -0.0219 -0.0340
32 F :s -0.1177 -0.0000 0.0266 -0.0549 0.0563 0.0118 -0.1502
33 F :s 0.1373 -0.0000 -0.0880 -0.0279 0.3279 0.3418 0.5285
34 F :s 0.0386 -0.0000 -0.2370 -0.0802 0.3568 1.2103 2.5814
35 F :s -6.6759 0.0000 -0.0131 -5.7681 -15.6433 -13.5212 -15.0367
36 F :pz -0.0002 0.0000 -0.0534 -0.1191 0.0977 -0.0224 -0.0555
37 F :pz -0.1994 -0.0000 -0.0537 -0.0633 -0.4162 -0.0141 0.1609
38 F :pz 0.8596 0.0000 0.2385 0.3208 1.7771 0.0795 -0.6146
39 F :pz 1.1086 -0.0000 0.1947 1.3240 2.6075 1.9530 0.7094
40 F :dxx 0.0036 -0.0002 -0.0028 -0.0012 0.0090 0.0078 0.0128
41 F :dyy 0.0036 0.0002 -0.0028 -0.0012 0.0090 0.0078 0.0128
42 F :dzz 0.0041 -0.0000 -0.0015 -0.0018 0.0109 0.0108 0.0127
43 F :dxx 0.0109 -0.0004 -0.0068 -0.0010 0.0265 0.0254 0.0400
44 F :dyy 0.0109 0.0004 -0.0068 -0.0010 0.0265 0.0254 0.0400
45 F :dzz 0.0089 -0.0000 -0.0064 -0.0031 0.0197 0.0264 0.0415
46 F :dxx 0.1297 0.0001 -0.0989 -0.0129 0.3378 0.4555 0.8064
47 F :dyy 0.1297 -0.0001 -0.0989 -0.0129 0.3378 0.4555 0.8064
48 F :dzz 0.0683 -0.0000 -0.1119 -0.0531 0.2108 0.4408 0.8257
52 F :fxxz -0.0648 0.0005 -0.0167 -0.0138 -0.1354 0.0047 0.0431
53 F :fyyz -0.0648 -0.0005 -0.0167 -0.0138 -0.1354 0.0047 0.0431
54 F :fzzz -0.0658 -0.0000 -0.0181 -0.0139 -0.1374 0.0020 0.0451
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :px -0.1203 0.0017 0.0258 0.0156 -0.0527 -0.0053 -0.0000
2 Li :px 0.1290 -0.0095 0.0044 0.2645 -0.3754 2.2108 -0.0000
3 Li :px -0.0102 0.7281 2.3795 -1.1345 2.5410 0.1323 -0.0000
4 Li :px 0.0017 -1.3931 -1.2374 0.4579 -0.8069 -0.0342 0.0000
5 Li :dxz -0.0346 0.0958 -0.1376 -0.9035 -0.3242 0.9633 -0.0000
6 Li :dxz 0.0352 -0.2514 1.0629 3.9503 2.7399 -3.1778 0.0000
7 Li :dxz -0.0150 0.1300 -0.5942 -1.7890 -0.6757 0.7655 -0.0000
8 Li :fxxx -0.0124 0.0026 0.0065 0.0003 0.0299 0.0798 0.0854
9 Li :fxyy -0.0124 0.0026 0.0065 0.0003 0.0299 0.0798 -0.2561
10 Li :fxzz -0.0215 0.0276 0.0688 -0.0577 0.1659 -0.0883 0.0000
11 Li :fxxx -0.0129 -0.0428 -0.1255 0.0404 -0.3439 -0.4126 -0.2652
12 Li :fxyy -0.0129 -0.0428 -0.1255 0.0404 -0.3439 -0.4126 0.7956
13 Li :fxzz -0.0090 -0.0371 -0.1051 0.1393 -0.2197 0.9188 0.0000
14 Li :g500 -0.0025 0.0211 -0.0770 -0.2944 -0.1855 0.3568 0.0052
15 Li :g500 -0.0025 0.0211 -0.0770 -0.2944 -0.1855 0.3568 -0.0155
16 Li :g500 -0.0042 0.0286 -0.0581 -0.3025 -0.1378 0.4280 -0.0000
17 F :px -0.9059 0.0463 -0.1191 0.1065 0.2063 0.0380 -0.0000
18 F :px -0.0050 0.0244 0.0493 -0.0855 0.0923 -0.3735 -0.0000
19 F :px 0.0371 -0.1076 -0.2121 0.3884 -0.3862 1.5747 0.0000
20 F :px -0.0195 -0.0809 -0.2943 -0.0815 -0.6889 -2.8670 0.0000
23 F :dxz 0.0262 0.0050 0.0262 -0.0060 0.0520 -0.0468 -0.0000
27 F :fxxx -0.0047 0.0105 0.0191 -0.0391 0.0358 -0.1497 -0.0023
28 F :fxyy -0.0047 0.0105 0.0191 -0.0391 0.0358 -0.1497 0.0068
29 F :fxzz -0.0122 0.0114 0.0192 -0.0386 0.0407 -0.1468 0.0000
Orbital 8 9 10 11
1 Li :px 0.1006 -0.2883 -0.0272 -0.0157
2 Li :px -1.5435 -5.2145 11.9373 7.4784
3 Li :px 1.2707 -1.9292 0.0644 -0.2235
4 Li :px -0.3526 0.5007 0.0064 0.0681
5 Li :dxz 1.8395 0.3439 3.1370 -1.0195
6 Li :dxz -8.4440 -5.1668 -3.9030 9.6461
7 Li :dxz 1.4965 0.6706 0.6996 -0.9844
8 Li :fxxx 0.0120 0.0025 -0.3334 -0.4958
9 Li :fxyy 0.0120 0.0025 -0.3334 -0.4958
10 Li :fxzz 0.2012 -0.4129 0.5576 0.6714
11 Li :fxxx -0.0305 0.8635 -0.9705 -0.4188
12 Li :fxyy -0.0305 0.8635 -0.9705 -0.4188
13 Li :fxzz -0.6320 0.3394 0.1668 -0.3135
14 Li :g500 0.5836 0.3096 0.7834 -0.6847
15 Li :g500 0.5836 0.3096 0.7834 -0.6847
16 Li :g500 0.5900 0.1684 1.0069 -0.7099
17 F :px 0.2349 0.2870 0.0649 0.3218
18 F :px 0.3693 -0.0636 -0.3695 -0.0816
19 F :px -1.5988 0.2677 1.6290 0.5451
20 F :px 1.5315 3.9224 -10.3443 -5.4619
21 F :dxz -0.0016 0.0069 -0.0091 -0.0123
22 F :dxz -0.0077 -0.0026 0.0079 0.0389
23 F :dxz -0.0179 -0.1324 0.2364 0.4562
27 F :fxxx 0.1588 -0.0144 -0.1702 -0.0726
28 F :fxyy 0.1588 -0.0144 -0.1702 -0.0726
29 F :fxzz 0.1625 -0.0189 -0.1738 -0.0875
30 F :g500 0.0001 0.0047 -0.0073 -0.0122
31 F :g500 0.0001 0.0047 -0.0073 -0.0122
32 F :g500 -0.0000 0.0045 -0.0071 -0.0126
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :py -0.1203 0.0017 0.0258 0.0156 -0.0527 -0.0053 -0.0000
2 Li :py 0.1290 -0.0095 0.0044 0.2645 -0.3754 2.2108 -0.0000
3 Li :py -0.0102 0.7281 2.3795 -1.1345 2.5410 0.1323 0.0000
4 Li :py 0.0017 -1.3931 -1.2374 0.4579 -0.8069 -0.0342 0.0000
5 Li :dyz -0.0346 0.0958 -0.1376 -0.9035 -0.3242 0.9633 -0.0000
6 Li :dyz 0.0352 -0.2514 1.0629 3.9503 2.7399 -3.1778 0.0000
7 Li :dyz -0.0150 0.1300 -0.5942 -1.7890 -0.6757 0.7655 -0.0000
8 Li :fxxy -0.0124 0.0026 0.0065 0.0003 0.0299 0.0798 -0.2561
9 Li :fyyy -0.0124 0.0026 0.0065 0.0003 0.0299 0.0798 0.0854
10 Li :fyzz -0.0215 0.0276 0.0688 -0.0577 0.1659 -0.0883 0.0000
11 Li :fxxy -0.0129 -0.0428 -0.1255 0.0404 -0.3439 -0.4126 0.7956
12 Li :fyyy -0.0129 -0.0428 -0.1255 0.0404 -0.3439 -0.4126 -0.2652
13 Li :fyzz -0.0090 -0.0371 -0.1051 0.1393 -0.2197 0.9188 0.0000
14 Li :g500 -0.0025 0.0211 -0.0770 -0.2944 -0.1855 0.3568 -0.0155
15 Li :g500 -0.0025 0.0211 -0.0770 -0.2944 -0.1855 0.3568 0.0052
16 Li :g500 -0.0042 0.0286 -0.0581 -0.3025 -0.1378 0.4280 -0.0000
17 F :py -0.9059 0.0463 -0.1191 0.1065 0.2063 0.0380 -0.0000
18 F :py -0.0050 0.0244 0.0493 -0.0855 0.0923 -0.3735 0.0000
19 F :py 0.0371 -0.1076 -0.2121 0.3884 -0.3862 1.5747 0.0000
20 F :py -0.0195 -0.0809 -0.2943 -0.0815 -0.6889 -2.8670 0.0000
23 F :dyz 0.0262 0.0050 0.0262 -0.0060 0.0520 -0.0468 -0.0000
27 F :fxxy -0.0047 0.0105 0.0191 -0.0391 0.0358 -0.1497 0.0068
28 F :fyyy -0.0047 0.0105 0.0191 -0.0391 0.0358 -0.1497 -0.0023
29 F :fyzz -0.0122 0.0114 0.0192 -0.0386 0.0407 -0.1468 0.0000
Orbital 8 9 10 11
1 Li :py 0.1006 -0.2883 -0.0272 -0.0157
2 Li :py -1.5435 -5.2145 11.9373 7.4784
3 Li :py 1.2707 -1.9292 0.0644 -0.2235
4 Li :py -0.3526 0.5007 0.0064 0.0681
5 Li :dyz 1.8395 0.3439 3.1370 -1.0195
6 Li :dyz -8.4440 -5.1668 -3.9030 9.6461
7 Li :dyz 1.4965 0.6706 0.6996 -0.9844
8 Li :fxxy 0.0120 0.0025 -0.3334 -0.4958
9 Li :fyyy 0.0120 0.0025 -0.3334 -0.4958
10 Li :fyzz 0.2012 -0.4129 0.5576 0.6714
11 Li :fxxy -0.0305 0.8635 -0.9705 -0.4188
12 Li :fyyy -0.0305 0.8635 -0.9705 -0.4188
13 Li :fyzz -0.6320 0.3394 0.1668 -0.3135
14 Li :g500 0.5836 0.3096 0.7834 -0.6847
15 Li :g500 0.5836 0.3096 0.7834 -0.6847
16 Li :g500 0.5900 0.1684 1.0069 -0.7099
17 F :py 0.2349 0.2870 0.0649 0.3218
18 F :py 0.3693 -0.0636 -0.3695 -0.0816
19 F :py -1.5988 0.2677 1.6290 0.5451
20 F :py 1.5315 3.9224 -10.3443 -5.4619
21 F :dyz -0.0016 0.0069 -0.0091 -0.0123
22 F :dyz -0.0077 -0.0026 0.0079 0.0389
23 F :dyz -0.0179 -0.1324 0.2364 0.4562
27 F :fxxy 0.1588 -0.0144 -0.1702 -0.0726
28 F :fyyy 0.1588 -0.0144 -0.1702 -0.0726
29 F :fyzz 0.1625 -0.0189 -0.1738 -0.0875
30 F :g500 0.0001 0.0047 -0.0073 -0.0122
31 F :g500 0.0001 0.0047 -0.0073 -0.0122
32 F :g500 -0.0000 0.0045 -0.0071 -0.0126
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :dxy -0.8469 1.7014 -0.8503 -3.0570 -0.0194 0.0000 0.0248
2 Li :dxy 3.8024 -7.9516 3.7091 11.4370 0.9247 -0.0000 0.3509
3 Li :dxy -1.8486 1.6395 -0.7353 -1.4241 -0.1049 0.0000 -0.0367
4 Li :fxyz -0.0216 -0.2217 -0.4666 0.0008 0.7117 0.0000 1.5801
5 Li :fxyz 0.0548 0.6074 1.1911 0.0220 -0.3436 -0.0000 -1.0037
6 Li :g500 -0.2887 0.6066 -0.2682 -1.0655 -0.2106 -0.2887 -0.0100
7 Li :g500 -0.2887 0.6066 -0.2682 -1.0655 -0.2106 0.2887 -0.0100
8 Li :g500 -0.2900 0.5795 -0.3277 -1.1039 0.6080 0.0000 -0.2205
9 F :dxy -0.0005 -0.0025 -0.0008 -0.0047 0.0165 0.0000 0.0100
10 F :dxy -0.0008 0.0033 0.0156 -0.0092 -0.0259 0.0000 -0.0009
11 F :dxy 0.0001 0.0399 0.1270 -0.0232 -0.3752 -0.0000 -0.0851
13 F :fxyz 0.0010 -0.0083 -0.0153 0.0132 0.0206 -0.0000 0.0291
14 F :g500 -0.0002 -0.0015 -0.0030 -0.0012 0.0128 0.0003 0.0048
15 F :g500 -0.0002 -0.0015 -0.0030 -0.0012 0.0128 -0.0003 0.0048
16 F :g500 -0.0002 -0.0018 -0.0026 -0.0020 0.0135 -0.0000 0.0048
Orbital 8 9 10
1 Li :dxy -0.9067 -0.9067 0.1208
2 Li :dxy 9.8569 -0.8602 2.0639
3 Li :dxy -0.9513 0.0757 -0.1864
4 Li :fxyz -0.1978 -1.3220 0.2288
5 Li :fxyz 0.0827 0.4649 -0.1677
6 Li :g500 -1.0808 0.1705 -0.2354
7 Li :g500 -1.0808 0.1705 -0.2354
8 Li :g500 -1.1370 -0.2795 -0.2896
9 F :dxy 0.0055 -0.0070 -0.0421
10 F :dxy 0.0280 0.1905 -0.0020
11 F :dxy 0.1776 1.8934 -0.0486
12 F :fxyz -0.0057 0.0026 -0.0904
13 F :fxyz 0.0102 -0.0068 1.0936
14 F :g500 -0.0026 -0.0360 -0.0271
15 F :g500 -0.0026 -0.0360 -0.0271
16 F :g500 -0.0020 -0.0337 -0.0334
Total CPU time used in SIRIUS : 3.14 seconds
Total wall time used in SIRIUS : 1.13 seconds
Date and time (Linux) : Wed Jan 22 22:16:37 2020
Host name : cribbar001
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| 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 : -106.8306660682232945
Iter. 1: Coupled cluster CC2 energy : -106.8305463173622343
Iter. 2: Coupled cluster CC2 energy : -106.8335442981664016
Iter. 3: Coupled cluster CC2 energy : -106.8345012041017412
Iter. 4: Coupled cluster CC2 energy : -106.8344854858779911
Iter. 5: Coupled cluster CC2 energy : -106.8344865320778752
Iter. 6: Coupled cluster CC2 energy : -106.8345734519285060
Iter. 7: Coupled cluster CC2 energy : -106.8345828717957744
Iter. 8: Coupled cluster CC2 energy : -106.8345780593783729
Iter. 9: Coupled cluster CC2 energy : -106.8345778687556162
Iter. 10: Coupled cluster CC2 energy : -106.8345776142298718
Iter. 11: Coupled cluster CC2 energy : -106.8345774227312148
Iter. 12: Coupled cluster CC2 energy : -106.8345774817575915
Iter. 13: Coupled cluster CC2 energy : -106.8345774842137672
CC2 energy converged to within 0.10D-07 is -106.834577484214
Final 2-norm of the CC vector function: 1.43687827D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.4544367606
Total MP2 energy: -106.8306660682
Total CC2 energy: -106.8345774842
+--------------------------------------------+
! 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.170
Start vector guessed from diagonal
... selected element no.171
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1928317365 5.2472184698
2 0.2700590186 7.3486797139
3 0.2994730756 8.1490769198
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.641745747714594
@@ 1 2 -106.564518465635103
@@ 1 3 -106.535104408648166
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2472 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4617 %
Double Excitation Contribution : 7.5383 %
||T1||/||T2|| : 3.5022
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 | | 0.718549 |
| 1 1 | 3 4 | 171 | | -0.554214 |
| 1 1 | 7 4 | 175 | | -0.194820 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 4 4 | 171 169 | 14704 | -0.085182 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | 15394 | -0.070951 |
| 1 1 1 1 | 13 1 4 4 | 181 169 | 16459 | -0.059390 |
| 1 1 1 1 | 7 3 4 4 | 175 171 | 15396 | 0.055604 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9383
Printed all single excitations greater than 0.192314
Printed all double excitations greater than 0.054912
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3487 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3525 %
Double Excitation Contribution : 7.6475 %
||T1||/||T2|| : 3.4751
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 4 | 170 | | 0.837282 |
| 1 1 | 4 4 | 172 | | 0.399201 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 7 2 4 4 | 175 170 | 15395 | -0.078465 |
| 1 1 1 1 | 13 2 4 4 | 181 170 | 16460 | -0.074093 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9338
Printed all single excitations greater than 0.192200
Printed all double excitations greater than 0.055308
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1491 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3001 %
Double Excitation Contribution : 7.6999 %
||T1||/||T2|| : 3.4622
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 | | 0.630619 |
| 1 1 | 3 4 | 171 | | 0.635815 |
| 1 1 | 6 4 | 174 | | -0.230113 |
| 1 1 | 7 4 | 175 | | 0.217121 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 13 1 4 4 | 181 169 | 16459 | -0.058349 |
| 1 1 1 1 | 7 3 4 4 | 175 171 | 15396 | -0.070572 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9542
Printed all single excitations greater than 0.192146
Printed all double excitations greater than 0.055498
--------------------------
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.170
Start vector guessed from diagonal
... selected element no.171
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1896820221 5.1615103803
2 0.2679296770 7.2907373829
3 0.2984108730 8.1201729173
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.644895462142486
@@ 1 2 -106.566647807185021
@@ 1 3 -106.536166611225866
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1615 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7169 %
Double Excitation Contribution (+/-): 0.7562 % / 1.5270 %
||T1||/||T2|| : 6.5421
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 | | 0.723029 |
| 1 1 | 3 4 | 171 | | -0.573933 |
| 1 1 | 7 4 | 175 | | -0.229780 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 1 4 3 | 176 113 | (+) 15513 | -0.008200 |
| 1 1 1 1 | 14 1 4 3 | 182 113 | (+) 16584 | 0.009340 |
| 1 1 1 1 | 30 1 4 3 | 198 113 | (+) 19616 | -0.006268 |
| 1 1 1 1 | 8 3 4 3 | 176 115 | (+) 15515 | 0.006167 |
| 1 1 1 1 | 14 3 4 3 | 182 115 | (+) 16586 | -0.007148 |
| 1 1 1 1 | 1 8 4 3 | 169 120 | (-) 14316 | -0.009479 |
| 1 1 1 1 | 3 8 4 3 | 171 120 | (-) 14655 | 0.007114 |
| 1 1 1 1 | 1 14 4 3 | 169 126 | (-) 14322 | 0.010544 |
| 1 1 1 1 | 3 14 4 3 | 171 126 | (-) 14661 | -0.008021 |
| 1 1 1 1 | 1 15 4 3 | 169 127 | (-) 14323 | 0.006179 |
| 1 1 1 1 | 1 25 4 3 | 169 137 | (-) 14333 | 0.006527 |
| 1 1 1 1 | 1 31 4 3 | 169 143 | (-) 14339 | 0.006113 |
| 1 1 1 1 | 2 1 4 4 | 170 169 | (-) 14534 | -0.007402 |
| 1 1 1 1 | 3 1 4 4 | 171 169 | (-) 14704 | -0.008729 |
| 1 1 1 1 | 6 1 4 4 | 174 169 | (-) 15220 | -0.011721 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | -0.025803 |
| 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | -0.029270 |
| 1 1 1 1 | 18 1 4 4 | 186 169 | (-) 17374 | 0.015760 |
| 1 1 1 1 | 21 1 4 4 | 189 169 | (-) 17935 | -0.014904 |
| 1 1 1 1 | 24 1 4 4 | 192 169 | (-) 18505 | -0.006728 |
| 1 1 1 1 | 26 1 4 4 | 194 169 | (-) 18890 | -0.008284 |
| 1 1 1 1 | 28 1 4 4 | 196 169 | (-) 19279 | 0.011260 |
| 1 1 1 1 | 33 1 4 4 | 201 169 | (-) 20269 | -0.006097 |
| 1 1 1 1 | 6 3 4 4 | 174 171 | (-) 15222 | 0.009407 |
| 1 1 1 1 | 7 3 4 4 | 175 171 | (-) 15396 | 0.016618 |
| 1 1 1 1 | 13 3 4 4 | 181 171 | (-) 16461 | 0.021315 |
| 1 1 1 1 | 18 3 4 4 | 186 171 | (-) 17376 | -0.012000 |
| 1 1 1 1 | 21 3 4 4 | 189 171 | (-) 17937 | 0.011474 |
| 1 1 1 1 | 26 3 4 4 | 194 171 | (-) 18892 | 0.007019 |
| 1 1 1 1 | 28 3 4 4 | 196 171 | (-) 19281 | -0.008635 |
| 1 1 1 1 | 7 6 4 4 | 175 174 | (-) 15399 | -0.006752 |
| 1 1 1 1 | 13 7 4 4 | 181 175 | (-) 16465 | 0.006636 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (+) 25369 | -0.007685 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | -0.009171 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | (+) 25594 | 0.015995 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | 0.019093 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | -0.013307 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | -0.014628 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | (+) 26047 | -0.020765 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | (-) 26047 | -0.024192 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | (+) 26734 | -0.017354 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | (-) 26734 | -0.019084 |
| 2 1 2 1 | 8 1 1 4 | 232 169 | (+) 26965 | -0.015180 |
| 2 1 2 1 | 8 1 1 4 | 232 169 | (-) 26965 | -0.017217 |
| 2 1 2 1 | 10 1 1 4 | 234 169 | (+) 27430 | -0.013049 |
| 2 1 2 1 | 10 1 1 4 | 234 169 | (-) 27430 | -0.014326 |
| 2 1 2 1 | 12 1 1 4 | 236 169 | (+) 27899 | -0.010420 |
| 2 1 2 1 | 12 1 1 4 | 236 169 | (-) 27899 | -0.011866 |
| 2 1 2 1 | 15 1 1 4 | 239 169 | (-) 28610 | -0.006425 |
| 2 1 2 1 | 17 1 1 4 | 241 169 | (+) 29089 | -0.006573 |
| 2 1 2 1 | 17 1 1 4 | 241 169 | (-) 29089 | -0.007187 |
| 2 1 2 1 | 1 3 1 4 | 225 171 | (-) 25371 | 0.006624 |
| 2 1 2 1 | 2 3 1 4 | 226 171 | (+) 25596 | -0.011010 |
| 2 1 2 1 | 2 3 1 4 | 226 171 | (-) 25596 | -0.014250 |
| 2 1 2 1 | 3 3 1 4 | 227 171 | (+) 25822 | 0.009186 |
| 2 1 2 1 | 3 3 1 4 | 227 171 | (-) 25822 | 0.010252 |
| 2 1 2 1 | 4 3 1 4 | 228 171 | (+) 26049 | 0.015301 |
| 2 1 2 1 | 4 3 1 4 | 228 171 | (-) 26049 | 0.018797 |
| 2 1 2 1 | 7 3 1 4 | 231 171 | (+) 26736 | 0.012226 |
| 2 1 2 1 | 7 3 1 4 | 231 171 | (-) 26736 | 0.013585 |
| 2 1 2 1 | 8 3 1 4 | 232 171 | (+) 26967 | 0.012108 |
| 2 1 2 1 | 8 3 1 4 | 232 171 | (-) 26967 | 0.014001 |
| 2 1 2 1 | 10 3 1 4 | 234 171 | (+) 27432 | 0.009845 |
| 2 1 2 1 | 10 3 1 4 | 234 171 | (-) 27432 | 0.010895 |
| 2 1 2 1 | 12 3 1 4 | 236 171 | (+) 27901 | 0.007624 |
| 2 1 2 1 | 12 3 1 4 | 236 171 | (-) 27901 | 0.008803 |
| 2 1 2 1 | 4 6 1 4 | 228 174 | (-) 26052 | -0.006264 |
| 2 1 2 1 | 4 7 1 4 | 228 175 | (-) 26053 | 0.006419 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (+) 32809 | -0.007685 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | -0.009171 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | (+) 33065 | 0.015995 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | 0.019093 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | -0.013307 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | -0.014628 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | (+) 33580 | -0.020765 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | (-) 33580 | -0.024192 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | (+) 34360 | -0.017354 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | (-) 34360 | -0.019084 |
| 3 1 3 1 | 8 1 1 4 | 263 169 | (+) 34622 | -0.015180 |
| 3 1 3 1 | 8 1 1 4 | 263 169 | (-) 34622 | -0.017217 |
| 3 1 3 1 | 10 1 1 4 | 265 169 | (+) 35149 | -0.013049 |
| 3 1 3 1 | 10 1 1 4 | 265 169 | (-) 35149 | -0.014326 |
| 3 1 3 1 | 12 1 1 4 | 267 169 | (+) 35680 | -0.010420 |
| 3 1 3 1 | 12 1 1 4 | 267 169 | (-) 35680 | -0.011866 |
| 3 1 3 1 | 15 1 1 4 | 270 169 | (-) 36484 | -0.006425 |
| 3 1 3 1 | 17 1 1 4 | 272 169 | (+) 37025 | -0.006573 |
| 3 1 3 1 | 17 1 1 4 | 272 169 | (-) 37025 | -0.007187 |
| 3 1 3 1 | 1 3 1 4 | 256 171 | (-) 32811 | 0.006624 |
| 3 1 3 1 | 2 3 1 4 | 257 171 | (+) 33067 | -0.011010 |
| 3 1 3 1 | 2 3 1 4 | 257 171 | (-) 33067 | -0.014250 |
| 3 1 3 1 | 3 3 1 4 | 258 171 | (+) 33324 | 0.009186 |
| 3 1 3 1 | 3 3 1 4 | 258 171 | (-) 33324 | 0.010252 |
| 3 1 3 1 | 4 3 1 4 | 259 171 | (+) 33582 | 0.015301 |
| 3 1 3 1 | 4 3 1 4 | 259 171 | (-) 33582 | 0.018797 |
| 3 1 3 1 | 7 3 1 4 | 262 171 | (+) 34362 | 0.012226 |
| 3 1 3 1 | 7 3 1 4 | 262 171 | (-) 34362 | 0.013585 |
| 3 1 3 1 | 8 3 1 4 | 263 171 | (+) 34624 | 0.012108 |
| 3 1 3 1 | 8 3 1 4 | 263 171 | (-) 34624 | 0.014001 |
| 3 1 3 1 | 10 3 1 4 | 265 171 | (+) 35151 | 0.009845 |
| 3 1 3 1 | 10 3 1 4 | 265 171 | (-) 35151 | 0.010895 |
| 3 1 3 1 | 12 3 1 4 | 267 171 | (+) 35682 | 0.007624 |
| 3 1 3 1 | 12 3 1 4 | 267 171 | (-) 35682 | 0.008803 |
| 3 1 3 1 | 4 6 1 4 | 259 174 | (-) 33585 | -0.006264 |
| 3 1 3 1 | 4 7 1 4 | 259 175 | (-) 33586 | 0.006419 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9604
Printed all single excitations greater than 0.197704
Printed all double excitations greater than 0.006044
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2907 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2933 %
Double Excitation Contribution (+/-): 0.8508 % / 1.8560 %
||T1||/||T2|| : 5.9954
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 4 | 170 | | 0.840495 |
| 1 1 | 4 4 | 172 | | 0.419546 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 7 2 4 4 | 175 170 | (-) 15395 | -0.035855 |
| 1 1 1 1 | 13 2 4 4 | 181 170 | (-) 16460 | -0.036816 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9408
Printed all single excitations greater than 0.197275
Printed all double excitations greater than 0.032904
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1202 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9536 %
Double Excitation Contribution (+/-): 0.9425 % / 2.1038 %
||T1||/||T2|| : 5.6415
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 | | 0.657540 |
| 1 1 | 3 4 | 171 | | 0.639027 |
| 1 1 | 6 4 | 174 | | -0.232497 |
| 1 1 | 7 4 | 175 | | 0.233386 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 4 4 | 171 169 | (-) 14704 | -0.047819 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | -0.038949 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.196930
Printed all double excitations greater than 0.034908
*******************************************************************************
--------------------------
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. 94
Start vector guessed from diagonal
... selected element no. 95
Start vector guessed from diagonal
... selected element no.125
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2647502603 7.2042210517
2 0.3335560206 9.0765210323
3 0.3515706416 9.5667238043
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.569827223951464
@@ 2 2 -106.501021463605412
@@ 2 3 -106.483006842658355
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2042 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4928 %
Double Excitation Contribution : 7.5072 %
||T1||/||T2|| : 3.5101
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 | | 0.819350 |
| 2 1 | 2 4 | 95 | | -0.457220 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 25 4 3 | 111 137 | 26767 | 0.056189 |
| 2 1 1 1 | 20 25 4 3 | 113 137 | 26769 | -0.059600 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | 26773 | -0.073516 |
| 2 1 1 1 | 30 25 4 3 | 123 137 | 26779 | -0.070832 |
| 1 1 2 1 | 46 25 1 3 | 170 137 | 26826 | -0.055134 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9490
Printed all single excitations greater than 0.192346
Printed all double excitations greater than 0.054799
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0765 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2967 %
Double Excitation Contribution : 7.7033 %
||T1||/||T2|| : 3.4614
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 | | 0.466612 |
| 2 1 | 2 4 | 95 | | 0.788612 |
| 2 1 | 4 4 | 97 | | -0.263835 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 27 1 3 | 7 139 | 27055 | -0.058729 |
| 2 1 1 1 | 11 27 1 3 | 11 139 | 27059 | -0.069494 |
| 2 1 1 1 | 17 27 1 3 | 17 139 | 27065 | -0.065623 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9601
Printed all single excitations greater than 0.192142
Printed all double excitations greater than 0.055510
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.5667 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0990 %
Double Excitation Contribution : 6.9010 %
||T1||/||T2|| : 3.6730
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 | | 0.722881 |
| 1 2 | 3 1 | 127 | | -0.548468 |
| 1 2 | 7 1 | 131 | | -0.198755 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 15 1 4 | 20 183 | 35692 | -0.057452 |
| 1 1 2 1 | 39 14 1 4 | 163 182 | 35639 | -0.055399 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9323
Printed all single excitations greater than 0.192976
Printed all double excitations greater than 0.052540
*******************************************************************************
--------------------------
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. 94
Start vector guessed from diagonal
... selected element no. 95
Start vector guessed from diagonal
... selected element no.125
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2638575807 7.1799300057
2 0.3326983785 9.0531834021
3 0.3490950450 9.4993593952
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.570719903494691
@@ 2 2 -106.501879105762129
@@ 2 3 -106.485482439216227
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1799 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2835 %
Double Excitation Contribution (+/-): 0.8175 % / 1.8989 %
||T1||/||T2|| : 5.9844
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 | | 0.832134 |
| 2 1 | 2 4 | 95 | | -0.476669 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.037268 |
| 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.036021 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9604
Printed all single excitations greater than 0.197265
Printed all double excitations greater than 0.032963
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0532 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1492 %
Double Excitation Contribution (+/-): 0.8703 % / 1.9805 %
||T1||/||T2|| : 5.8377
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 | | 0.491482 |
| 2 1 | 2 4 | 95 | | 0.798656 |
| 2 1 | 4 4 | 97 | | -0.278207 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.034236 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.197129
Printed all double excitations greater than 0.033768
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4994 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7094 %
Double Excitation Contribution (+/-): 0.6963 % / 1.5943 %
||T1||/||T2|| : 6.5312
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 | | 0.726116 |
| 1 2 | 3 1 | 127 | | -0.561670 |
| 1 2 | 7 1 | 131 | | -0.219191 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 15 14 4 4 | 108 182 | (-) 35584 | -0.009186 |
| 2 1 1 1 | 21 14 4 4 | 114 182 | (-) 35590 | 0.010169 |
| 2 1 1 1 | 17 15 1 4 | 17 183 | (-) 35689 | 0.009844 |
| 2 1 1 1 | 18 15 1 4 | 18 183 | (-) 35690 | -0.020205 |
| 2 1 1 1 | 19 15 1 4 | 19 183 | (-) 35691 | 0.016438 |
| 2 1 1 1 | 20 15 1 4 | 20 183 | (-) 35692 | 0.026337 |
| 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | 0.021067 |
| 2 1 1 1 | 24 15 1 4 | 24 183 | (-) 35696 | 0.019096 |
| 2 1 1 1 | 26 15 1 4 | 26 183 | (-) 35698 | 0.015631 |
| 2 1 1 1 | 28 15 1 4 | 28 183 | (-) 35700 | 0.011548 |
| 2 1 1 1 | 31 15 1 4 | 31 183 | (-) 35703 | 0.007503 |
| 2 1 1 1 | 2 15 2 4 | 33 183 | (-) 35705 | 0.008216 |
| 2 1 1 1 | 17 15 2 4 | 48 183 | (+) 35720 | -0.007782 |
| 2 1 1 1 | 17 15 2 4 | 48 183 | (-) 35720 | 0.009182 |
| 2 1 1 1 | 18 15 2 4 | 49 183 | (+) 35721 | 0.016253 |
| 2 1 1 1 | 18 15 2 4 | 49 183 | (-) 35721 | -0.018994 |
| 2 1 1 1 | 19 15 2 4 | 50 183 | (+) 35722 | -0.013180 |
| 2 1 1 1 | 19 15 2 4 | 50 183 | (-) 35722 | 0.014478 |
| 2 1 1 1 | 20 15 2 4 | 51 183 | (+) 35723 | -0.021163 |
| 2 1 1 1 | 20 15 2 4 | 51 183 | (-) 35723 | 0.024083 |
| 2 1 1 1 | 23 15 2 4 | 54 183 | (+) 35726 | -0.016972 |
| 2 1 1 1 | 23 15 2 4 | 54 183 | (-) 35726 | 0.018428 |
| 2 1 1 1 | 24 15 2 4 | 55 183 | (+) 35727 | -0.015461 |
| 2 1 1 1 | 24 15 2 4 | 55 183 | (-) 35727 | 0.017046 |
| 2 1 1 1 | 26 15 2 4 | 57 183 | (+) 35729 | -0.012751 |
| 2 1 1 1 | 26 15 2 4 | 57 183 | (-) 35729 | 0.013782 |
| 2 1 1 1 | 28 15 2 4 | 59 183 | (+) 35731 | -0.009897 |
| 2 1 1 1 | 28 15 2 4 | 59 183 | (-) 35731 | 0.010511 |
| 2 1 1 1 | 31 15 2 4 | 62 183 | (+) 35734 | -0.006096 |
| 2 1 1 1 | 31 15 2 4 | 62 183 | (-) 35734 | 0.006469 |
| 2 1 1 1 | 2 15 3 4 | 64 183 | (+) 35736 | -0.006741 |
| 2 1 1 1 | 2 15 3 4 | 64 183 | (-) 35736 | 0.007240 |
| 2 1 1 1 | 30 17 3 4 | 92 185 | (-) 36156 | 0.006775 |
| 2 1 1 1 | 5 17 4 4 | 98 185 | (-) 36162 | -0.007558 |
| 2 1 1 1 | 1 18 1 4 | 1 186 | (-) 36261 | -0.006493 |
| 2 1 1 1 | 2 18 1 4 | 2 186 | (-) 36262 | 0.013697 |
| 2 1 1 1 | 3 18 1 4 | 3 186 | (-) 36263 | -0.011140 |
| 2 1 1 1 | 4 18 1 4 | 4 186 | (-) 36264 | -0.019005 |
| 2 1 1 1 | 7 18 1 4 | 7 186 | (-) 36267 | -0.014594 |
| 2 1 1 1 | 8 18 1 4 | 8 186 | (-) 36268 | -0.014764 |
| 2 1 1 1 | 10 18 1 4 | 10 186 | (-) 36270 | -0.011531 |
| 2 1 1 1 | 12 18 1 4 | 12 186 | (-) 36272 | -0.008264 |
| 2 1 1 1 | 1 18 2 4 | 32 186 | (-) 36292 | -0.006433 |
| 2 1 1 1 | 2 18 2 4 | 33 186 | (+) 36293 | -0.010872 |
| 2 1 1 1 | 2 18 2 4 | 33 186 | (-) 36293 | 0.013773 |
| 2 1 1 1 | 3 18 2 4 | 34 186 | (+) 36294 | 0.008780 |
| 2 1 1 1 | 3 18 2 4 | 34 186 | (-) 36294 | -0.009839 |
| 2 1 1 1 | 4 18 2 4 | 35 186 | (+) 36295 | 0.015209 |
| 2 1 1 1 | 4 18 2 4 | 35 186 | (-) 36295 | -0.018236 |
| 2 1 1 1 | 7 18 2 4 | 38 186 | (+) 36298 | 0.011566 |
| 2 1 1 1 | 7 18 2 4 | 38 186 | (-) 36298 | -0.012704 |
| 2 1 1 1 | 8 18 2 4 | 39 186 | (+) 36299 | 0.012055 |
| 2 1 1 1 | 8 18 2 4 | 39 186 | (-) 36299 | -0.013569 |
| 2 1 1 1 | 10 18 2 4 | 41 186 | (+) 36301 | 0.009368 |
| 2 1 1 1 | 10 18 2 4 | 41 186 | (-) 36301 | -0.010209 |
| 2 1 1 1 | 12 18 2 4 | 43 186 | (+) 36303 | 0.007021 |
| 2 1 1 1 | 12 18 2 4 | 43 186 | (-) 36303 | -0.007538 |
| 2 1 1 1 | 19 22 1 4 | 19 190 | (+) 37063 | 0.009116 |
| 2 1 1 1 | 21 22 1 4 | 21 190 | (+) 37065 | -0.006983 |
| 2 1 1 1 | 16 22 4 4 | 109 190 | (-) 37153 | 0.006069 |
| 2 1 1 1 | 16 23 4 4 | 109 191 | (+) 37349 | 0.021324 |
| 2 1 1 1 | 18 23 4 4 | 111 191 | (+) 37351 | -0.013241 |
| 2 1 1 1 | 30 32 2 4 | 61 200 | (+) 39065 | 0.023748 |
| 2 1 1 1 | 1 32 3 4 | 63 200 | (+) 39067 | -0.016751 |
| 2 1 1 1 | 2 33 4 4 | 95 201 | (+) 39295 | 0.008545 |
| 2 1 1 1 | 4 33 4 4 | 97 201 | (+) 39297 | -0.006359 |
| 2 1 1 1 | 26 39 4 4 | 119 207 | (+) 40495 | -0.013233 |
| 2 1 1 1 | 28 39 4 4 | 121 207 | (+) 40497 | 0.009836 |
| 2 1 1 1 | 24 51 2 4 | 55 219 | (+) 42783 | 0.007188 |
| 2 1 1 1 | 26 51 2 4 | 57 219 | (+) 42785 | -0.006066 |
| 2 1 1 1 | 8 54 2 4 | 39 222 | (+) 43355 | -0.009062 |
| 2 1 1 1 | 10 54 2 4 | 41 222 | (+) 43357 | 0.006727 |
| 1 1 2 1 | 33 14 1 4 | 157 182 | (-) 35633 | -0.019281 |
| 1 1 2 1 | 34 14 1 4 | 158 182 | (-) 35634 | 0.008045 |
| 1 1 2 1 | 35 14 1 4 | 159 182 | (-) 35635 | 0.021947 |
| 1 1 2 1 | 38 14 1 4 | 162 182 | (-) 35638 | 0.006167 |
| 1 1 2 1 | 39 14 1 4 | 163 182 | (-) 35639 | 0.026905 |
| 1 1 2 1 | 45 14 1 4 | 169 182 | (-) 35645 | 0.025657 |
| 1 1 2 1 | 48 14 1 4 | 172 182 | (-) 35648 | -0.006061 |
| 1 1 2 1 | 50 14 1 4 | 174 182 | (-) 35650 | -0.014116 |
| 1 1 2 1 | 53 14 1 4 | 177 182 | (-) 35653 | 0.012500 |
| 1 1 2 1 | 17 17 1 4 | 141 185 | (+) 36205 | 0.007640 |
| 1 1 2 1 | 17 17 1 4 | 141 185 | (-) 36205 | 0.013015 |
| 1 1 2 1 | 19 17 1 4 | 143 185 | (-) 36207 | -0.015650 |
| 1 1 2 1 | 23 17 1 4 | 147 185 | (-) 36211 | -0.019116 |
| 1 1 2 1 | 29 17 1 4 | 153 185 | (-) 36217 | -0.018392 |
| 1 1 2 1 | 34 17 1 4 | 158 185 | (-) 36222 | 0.010545 |
| 1 1 2 1 | 37 17 1 4 | 161 185 | (-) 36225 | -0.009401 |
| 1 1 2 1 | 44 17 1 4 | 168 185 | (-) 36232 | 0.006951 |
| 1 1 2 1 | 19 24 1 4 | 143 192 | (+) 37579 | -0.007753 |
| 4 1 3 1 | 2 14 1 4 | 182 182 | (-) 35658 | 0.007296 |
| 4 1 3 1 | 4 14 1 4 | 184 182 | (-) 35660 | -0.009393 |
| 4 1 3 1 | 13 43 1 4 | 193 211 | (+) 41353 | 0.011859 |
| 4 1 3 1 | 15 43 1 4 | 195 211 | (+) 41355 | -0.008924 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9529
Printed all single excitations greater than 0.197696
Printed all double excitations greater than 0.006054
*******************************************************************************
--------------------------
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. 94
Start vector guessed from diagonal
... selected element no. 95
Start vector guessed from diagonal
... selected element no.141
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2647502603 7.2042210517
2 0.3335560206 9.0765210323
3 0.3515706416 9.5667238043
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.569827223951449
@@ 3 2 -106.501021463605440
@@ 3 3 -106.483006842658398
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2042 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4928 %
Double Excitation Contribution : 7.5072 %
||T1||/||T2|| : 3.5101
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 | | 0.819350 |
| 3 1 | 2 4 | 95 | | -0.457220 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 25 4 3 | 111 137 | 26767 | 0.056189 |
| 3 1 1 1 | 20 25 4 3 | 113 137 | 26769 | -0.059600 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | 26773 | -0.073516 |
| 3 1 1 1 | 30 25 4 3 | 123 137 | 26779 | -0.070832 |
| 3 1 1 1 | 5 26 1 3 | 5 138 | 26857 | -0.055134 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9490
Printed all single excitations greater than 0.192346
Printed all double excitations greater than 0.054799
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0765 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2967 %
Double Excitation Contribution : 7.7033 %
||T1||/||T2|| : 3.4614
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 | | 0.466612 |
| 3 1 | 2 4 | 95 | | 0.788612 |
| 3 1 | 4 4 | 97 | | -0.263835 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 27 1 3 | 7 139 | 27055 | -0.058729 |
| 3 1 1 1 | 11 27 1 3 | 11 139 | 27059 | -0.069494 |
| 3 1 1 1 | 17 27 1 3 | 17 139 | 27065 | -0.065623 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9601
Printed all single excitations greater than 0.192142
Printed all double excitations greater than 0.055510
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.5667 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0990 %
Double Excitation Contribution : 6.9010 %
||T1||/||T2|| : 3.6730
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 | | 0.722881 |
| 1 3 | 3 1 | 143 | | -0.548468 |
| 1 3 | 7 1 | 147 | | -0.198755 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 38 2 4 | 35 206 | 40215 | -0.055399 |
| 3 1 1 1 | 26 38 4 4 | 119 206 | 40299 | -0.057452 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9323
Printed all single excitations greater than 0.192976
Printed all double excitations greater than 0.052540
*******************************************************************************
--------------------------
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. 94
Start vector guessed from diagonal
... selected element no. 95
Start vector guessed from diagonal
... selected element no.141
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2638575807 7.1799300057
2 0.3326983785 9.0531834021
3 0.3490950450 9.4993593952
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.570719903494691
@@ 3 2 -106.501879105762143
@@ 3 3 -106.485482439216270
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1799 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2835 %
Double Excitation Contribution (+/-): 0.8175 % / 1.8989 %
||T1||/||T2|| : 5.9844
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 | | 0.832134 |
| 3 1 | 2 4 | 95 | | -0.476669 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.037268 |
| 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.036021 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9604
Printed all single excitations greater than 0.197265
Printed all double excitations greater than 0.032963
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0532 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1492 %
Double Excitation Contribution (+/-): 0.8703 % / 1.9805 %
||T1||/||T2|| : 5.8377
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 | | 0.491482 |
| 3 1 | 2 4 | 95 | | 0.798656 |
| 3 1 | 4 4 | 97 | | -0.278207 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.034236 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.197129
Printed all double excitations greater than 0.033768
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4994 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7094 %
Double Excitation Contribution (+/-): 0.6963 % / 1.5943 %
||T1||/||T2|| : 6.5312
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 | | 0.726116 |
| 1 3 | 3 1 | 143 | | -0.561670 |
| 1 3 | 7 1 | 147 | | -0.219191 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 29 38 1 4 | 29 206 | (-) 40209 | -0.019281 |
| 3 1 1 1 | 30 38 1 4 | 30 206 | (-) 40210 | 0.008045 |
| 3 1 1 1 | 31 38 1 4 | 31 206 | (-) 40211 | 0.021947 |
| 3 1 1 1 | 3 38 2 4 | 34 206 | (-) 40214 | 0.006167 |
| 3 1 1 1 | 4 38 2 4 | 35 206 | (-) 40215 | 0.026905 |
| 3 1 1 1 | 10 38 2 4 | 41 206 | (-) 40221 | 0.025657 |
| 3 1 1 1 | 13 38 2 4 | 44 206 | (-) 40224 | -0.006061 |
| 3 1 1 1 | 15 38 2 4 | 46 206 | (-) 40226 | -0.014116 |
| 3 1 1 1 | 18 38 2 4 | 49 206 | (-) 40229 | 0.012500 |
| 3 1 1 1 | 23 38 2 4 | 54 206 | (-) 40234 | 0.007296 |
| 3 1 1 1 | 25 38 2 4 | 56 206 | (-) 40236 | -0.009393 |
| 3 1 1 1 | 23 38 3 4 | 85 206 | (-) 40265 | 0.009182 |
| 3 1 1 1 | 24 38 3 4 | 86 206 | (-) 40266 | -0.018994 |
| 3 1 1 1 | 25 38 3 4 | 87 206 | (-) 40267 | 0.014478 |
| 3 1 1 1 | 26 38 3 4 | 88 206 | (-) 40268 | 0.024083 |
| 3 1 1 1 | 29 38 3 4 | 91 206 | (-) 40271 | 0.018428 |
| 3 1 1 1 | 30 38 3 4 | 92 206 | (-) 40272 | 0.017046 |
| 3 1 1 1 | 1 38 4 4 | 94 206 | (-) 40274 | 0.013782 |
| 3 1 1 1 | 3 38 4 4 | 96 206 | (-) 40276 | 0.010511 |
| 3 1 1 1 | 6 38 4 4 | 99 206 | (-) 40279 | 0.006469 |
| 3 1 1 1 | 8 38 4 4 | 101 206 | (-) 40281 | 0.007240 |
| 3 1 1 1 | 23 38 4 4 | 116 206 | (-) 40296 | 0.009844 |
| 3 1 1 1 | 24 38 4 4 | 117 206 | (-) 40297 | -0.020205 |
| 3 1 1 1 | 25 38 4 4 | 118 206 | (-) 40298 | 0.016438 |
| 3 1 1 1 | 26 38 4 4 | 119 206 | (-) 40299 | 0.026337 |
| 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | 0.021067 |
| 3 1 1 1 | 30 38 4 4 | 123 206 | (-) 40303 | 0.019096 |
| 3 1 1 1 | 13 41 1 4 | 13 209 | (+) 40781 | 0.007640 |
| 3 1 1 1 | 13 41 1 4 | 13 209 | (-) 40781 | 0.013015 |
| 3 1 1 1 | 15 41 1 4 | 15 209 | (-) 40783 | -0.015650 |
| 3 1 1 1 | 19 41 1 4 | 19 209 | (-) 40787 | -0.019116 |
| 3 1 1 1 | 25 41 1 4 | 25 209 | (-) 40793 | -0.018392 |
| 3 1 1 1 | 30 41 1 4 | 30 209 | (-) 40798 | 0.010545 |
| 3 1 1 1 | 2 41 2 4 | 33 209 | (-) 40801 | -0.009401 |
| 3 1 1 1 | 9 41 2 4 | 40 209 | (-) 40808 | 0.006951 |
| 3 1 1 1 | 7 41 3 4 | 69 209 | (-) 40837 | -0.006433 |
| 3 1 1 1 | 8 41 3 4 | 70 209 | (-) 40838 | 0.013773 |
| 3 1 1 1 | 9 41 3 4 | 71 209 | (-) 40839 | -0.009839 |
| 3 1 1 1 | 10 41 3 4 | 72 209 | (-) 40840 | -0.018236 |
| 3 1 1 1 | 13 41 3 4 | 75 209 | (-) 40843 | -0.012704 |
| 3 1 1 1 | 14 41 3 4 | 76 209 | (-) 40844 | -0.013569 |
| 3 1 1 1 | 16 41 3 4 | 78 209 | (-) 40846 | -0.010209 |
| 3 1 1 1 | 18 41 3 4 | 80 209 | (-) 40848 | -0.007538 |
| 3 1 1 1 | 7 41 4 4 | 100 209 | (-) 40868 | -0.006493 |
| 3 1 1 1 | 8 41 4 4 | 101 209 | (-) 40869 | 0.013697 |
| 3 1 1 1 | 9 41 4 4 | 102 209 | (-) 40870 | -0.011140 |
| 3 1 1 1 | 10 41 4 4 | 103 209 | (-) 40871 | -0.019005 |
| 3 1 1 1 | 13 41 4 4 | 106 209 | (-) 40874 | -0.014594 |
| 3 1 1 1 | 14 41 4 4 | 107 209 | (-) 40875 | -0.014764 |
| 3 1 1 1 | 16 41 4 4 | 109 209 | (-) 40877 | -0.011531 |
| 3 1 1 1 | 18 41 4 4 | 111 209 | (-) 40879 | -0.008264 |
| 3 1 1 1 | 25 45 3 4 | 87 213 | (+) 41639 | 0.009116 |
| 3 1 1 1 | 27 45 3 4 | 89 213 | (+) 41641 | -0.006983 |
| 3 1 1 1 | 15 48 1 4 | 15 216 | (+) 42155 | -0.007753 |
| 4 1 2 1 | 1 38 1 4 | 125 206 | (-) 40305 | 0.015631 |
| 4 1 2 1 | 3 38 1 4 | 127 206 | (-) 40307 | 0.011548 |
| 4 1 2 1 | 6 38 1 4 | 130 206 | (-) 40310 | 0.007503 |
| 4 1 2 1 | 8 38 1 4 | 132 206 | (-) 40312 | 0.008216 |
| 4 1 2 1 | 5 55 1 4 | 129 223 | (+) 43641 | 0.023748 |
| 4 1 2 1 | 7 55 1 4 | 131 223 | (+) 43643 | -0.016751 |
| 1 1 3 1 | 36 37 1 4 | 176 205 | (-) 40160 | -0.009186 |
| 1 1 3 1 | 42 37 1 4 | 182 205 | (-) 40166 | 0.010169 |
| 1 1 3 1 | 20 40 1 4 | 160 208 | (-) 40732 | 0.006775 |
| 1 1 3 1 | 26 40 1 4 | 166 208 | (-) 40738 | -0.007558 |
| 1 1 3 1 | 6 45 1 4 | 146 213 | (-) 41698 | 0.006069 |
| 1 1 3 1 | 37 46 1 4 | 177 214 | (+) 41925 | 0.021324 |
| 1 1 3 1 | 39 46 1 4 | 179 214 | (+) 41927 | -0.013241 |
| 1 1 3 1 | 23 56 1 4 | 163 224 | (+) 43871 | 0.008545 |
| 1 1 3 1 | 25 56 1 4 | 165 224 | (+) 43873 | -0.006359 |
| 3 2 1 2 | 3 11 3 1 | 65 235 | (+) 45929 | 0.011859 |
| 3 2 1 2 | 5 11 3 1 | 67 235 | (+) 45931 | -0.008924 |
| 3 2 1 2 | 30 18 4 1 | 123 242 | (+) 47359 | 0.007188 |
| 3 2 1 2 | 14 21 4 1 | 107 245 | (+) 47931 | -0.009062 |
| 3 2 1 2 | 16 21 4 1 | 109 245 | (+) 47933 | 0.006727 |
| 4 2 2 2 | 1 18 1 1 | 125 242 | (+) 47361 | -0.006066 |
| 1 2 3 2 | 47 6 1 1 | 187 230 | (+) 45071 | -0.013233 |
| 1 2 3 2 | 49 6 1 1 | 189 230 | (+) 45073 | 0.009836 |
| 4 1 1 2 | 9 27 3 1 | 41 151 | (+) 74997 | -0.016253 |
| 4 1 1 2 | 11 27 3 1 | 43 151 | (+) 74999 | 0.010872 |
| 4 1 1 2 | 7 30 4 1 | 55 154 | (+) 75389 | 0.021163 |
| 4 1 1 2 | 9 30 4 1 | 57 154 | (+) 75391 | -0.015209 |
| 4 1 1 2 | 13 35 1 1 | 13 159 | (+) 75977 | 0.016972 |
| 4 1 1 2 | 15 35 1 1 | 15 159 | (+) 75979 | -0.011566 |
| 3 1 2 2 | 19 36 1 1 | 83 160 | (+) 76173 | 0.015461 |
| 3 1 2 2 | 21 36 1 1 | 85 160 | (+) 76175 | -0.012055 |
| 3 1 2 2 | 5 47 1 1 | 69 171 | (+) 77545 | 0.006096 |
| 3 1 2 2 | 19 50 1 1 | 83 174 | (+) 77937 | 0.006741 |
| 2 1 3 2 | 2 25 1 1 | 97 149 | (+) 74801 | 0.007782 |
| 2 1 3 2 | 16 28 1 1 | 111 152 | (+) 75193 | 0.013180 |
| 2 1 3 2 | 18 28 1 1 | 113 152 | (+) 75195 | -0.008780 |
| 2 1 3 2 | 2 39 1 1 | 97 163 | (+) 76565 | 0.012751 |
| 2 1 3 2 | 4 39 1 1 | 99 163 | (+) 76567 | -0.009368 |
| 2 1 3 2 | 16 42 1 1 | 111 166 | (+) 76957 | 0.009897 |
| 2 1 3 2 | 18 42 1 1 | 113 166 | (+) 76959 | -0.007021 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9529
Printed all single excitations greater than 0.197696
Printed all double excitations greater than 0.006054
*******************************************************************************
--------------------------
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. 49
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3672404417 9.9931207577
2 0.4210196217 11.4565266873
3 0.4223228643 11.4919897199
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.467337042470660
@@ 4 2 -106.413557862464927
@@ 4 3 -106.412254619957395
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9931 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5273 %
Double Excitation Contribution : 7.4727 %
||T1||/||T2|| : 3.5188
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 49 | | 0.949439 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 55 3 2 | 37 111 | 52313 | 0.060887 |
| 4 1 1 1 | 7 55 3 2 | 39 111 | 52315 | -0.065637 |
| 4 1 1 1 | 11 55 3 2 | 43 111 | 52319 | -0.081262 |
| 4 1 1 1 | 1 55 4 2 | 49 111 | 52325 | -0.079474 |
| 4 1 1 1 | 1 56 1 2 | 1 112 | 52403 | -0.062365 |
| 2 1 3 1 | 1 55 1 2 | 96 111 | 52372 | -0.062365 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.192382
Printed all double excitations greater than 0.054672
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4565 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9610 %
Double Excitation Contribution : 7.0390 %
||T1||/||T2|| : 3.6341
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 | | 0.581221 |
| 2 3 | 2 1 | 97 | | -0.321804 |
| 3 2 | 1 1 | 65 | | 0.581221 |
| 3 2 | 2 1 | 66 | | -0.321804 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | 0.015180 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | -0.016709 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.019193 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.036534 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.029679 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | -0.044095 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.037029 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | -0.029841 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.025860 |
| 4 1 1 1 | 2 36 2 3 | 18 148 | 56956 | -0.019643 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.011794 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.013655 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.017204 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.032484 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.026348 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | -0.038758 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.032816 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | -0.025966 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.022814 |
| 4 1 1 1 | 1 36 4 3 | 49 148 | 56987 | -0.017957 |
| 4 1 1 1 | 6 36 4 3 | 54 148 | 56992 | -0.012056 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | -0.011540 |
| 4 1 1 1 | 5 38 1 3 | 5 150 | 57195 | 0.010646 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.011125 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.019432 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.014081 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.023482 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.017577 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | 0.016425 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.013197 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | -0.013480 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.045656 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | -0.043466 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | 0.012157 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.022932 |
| 4 1 1 1 | 1 50 2 4 | 17 218 | 65775 | -0.020381 |
| 4 1 1 1 | 6 50 2 4 | 22 218 | 65780 | -0.010630 |
| 4 1 1 1 | 8 50 2 4 | 24 218 | 65782 | 0.015550 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.017204 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.032484 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.026348 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | -0.038758 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.032816 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | -0.025966 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.022814 |
| 4 1 1 1 | 16 50 4 4 | 64 218 | 65822 | -0.017957 |
| 4 1 1 1 | 15 52 2 4 | 31 220 | 66041 | -0.016987 |
| 4 1 1 1 | 1 52 3 4 | 33 220 | 66043 | 0.019054 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | 0.022180 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | 0.021045 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | -0.011540 |
| 4 1 1 1 | 3 52 4 4 | 51 220 | 66061 | 0.010646 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | 0.013197 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | 56889 | 0.034370 |
| 3 1 2 1 | 14 35 1 3 | 78 147 | 56890 | -0.016045 |
| 3 1 2 1 | 15 35 1 3 | 79 147 | 56891 | -0.036843 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | -0.013480 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.045656 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | -0.043466 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.012157 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.022932 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.017842 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.012464 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.021321 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.015503 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | 57269 | 0.014636 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.011706 |
| 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | 0.015180 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | -0.016709 |
| 3 1 2 1 | 5 50 1 4 | 69 218 | 65827 | -0.012056 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.019193 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.036534 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.029679 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | -0.044095 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.037029 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | -0.029841 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.025860 |
| 3 1 2 1 | 31 50 1 4 | 95 218 | 65853 | -0.019643 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.017842 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | 0.012464 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.021321 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.015503 |
| 3 1 2 1 | 30 52 1 4 | 94 220 | 66104 | 0.014636 |
| 2 1 3 1 | 2 35 1 3 | 97 147 | 56909 | -0.020381 |
| 2 1 3 1 | 7 35 1 3 | 102 147 | 56914 | -0.010630 |
| 2 1 3 1 | 9 35 1 3 | 104 147 | 56916 | 0.015550 |
| 2 1 3 1 | 16 37 1 3 | 111 149 | 57175 | -0.016987 |
| 2 1 3 1 | 18 37 1 3 | 113 149 | 57177 | 0.019054 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | 0.022180 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | 0.021045 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | 65755 | 0.034370 |
| 2 1 3 1 | 29 49 1 4 | 124 217 | 65756 | -0.016045 |
| 2 1 3 1 | 30 49 1 4 | 125 217 | 65757 | -0.036843 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | -0.011794 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.013655 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | 0.011706 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | 0.011125 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.019432 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | 0.014081 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.023482 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.017577 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | 0.016425 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.192833
Printed all double excitations greater than 0.010612
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.4920 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0820 %
Double Excitation Contribution : 6.9180 %
||T1||/||T2|| : 3.6681
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 | | -0.584755 |
| 2 3 | 2 1 | 97 | | 0.317635 |
| 3 2 | 1 1 | 65 | | 0.584755 |
| 3 2 | 2 1 | 66 | | -0.317635 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | 0.015282 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | -0.016821 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.017057 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.035671 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.029539 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | -0.044120 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.037227 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | -0.029986 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.026017 |
| 4 1 1 1 | 2 36 2 3 | 18 148 | 56956 | -0.019765 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.011867 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.013741 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.017057 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.032414 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.026405 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | -0.038951 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.033078 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | -0.026225 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.023029 |
| 4 1 1 1 | 1 36 4 3 | 49 148 | 56987 | -0.018132 |
| 4 1 1 1 | 6 36 4 3 | 54 148 | 56992 | -0.012165 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | -0.011387 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.016919 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.013163 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.022609 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.017202 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | 0.016107 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.012984 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | 0.013592 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.046007 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | 0.043779 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.012246 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | -0.023091 |
| 4 1 1 1 | 1 50 2 4 | 17 218 | 65775 | 0.020518 |
| 4 1 1 1 | 6 50 2 4 | 22 218 | 65780 | 0.010699 |
| 4 1 1 1 | 8 50 2 4 | 24 218 | 65782 | -0.015652 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | 0.017057 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | -0.032414 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.026405 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.038951 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.033078 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | 0.026225 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | 0.023029 |
| 4 1 1 1 | 16 50 4 4 | 64 218 | 65822 | 0.018132 |
| 4 1 1 1 | 15 52 2 4 | 31 220 | 66041 | 0.016794 |
| 4 1 1 1 | 1 52 3 4 | 33 220 | 66043 | -0.018845 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | -0.021908 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | -0.020768 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | 0.011387 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.012984 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | 56889 | 0.034642 |
| 3 1 2 1 | 14 35 1 3 | 78 147 | 56890 | -0.016174 |
| 3 1 2 1 | 15 35 1 3 | 79 147 | 56891 | -0.037130 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | -0.013592 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.046007 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | -0.043779 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.012246 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.023091 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.016919 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.012136 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.020733 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.015371 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | 57269 | 0.014595 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.011650 |
| 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | -0.015282 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | 0.016821 |
| 3 1 2 1 | 5 50 1 4 | 69 218 | 65827 | 0.012165 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | 0.017057 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | -0.035671 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.029539 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.044120 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.037227 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | 0.029986 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | 0.026017 |
| 3 1 2 1 | 31 50 1 4 | 95 218 | 65853 | 0.019765 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | 0.016919 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.012136 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.020733 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.015371 |
| 3 1 2 1 | 30 52 1 4 | 94 220 | 66104 | -0.014595 |
| 2 1 3 1 | 2 35 1 3 | 97 147 | 56909 | -0.020518 |
| 2 1 3 1 | 7 35 1 3 | 102 147 | 56914 | -0.010699 |
| 2 1 3 1 | 9 35 1 3 | 104 147 | 56916 | 0.015652 |
| 2 1 3 1 | 16 37 1 3 | 111 149 | 57175 | -0.016794 |
| 2 1 3 1 | 18 37 1 3 | 113 149 | 57177 | 0.018845 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | 0.021908 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | 0.020768 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | 65755 | -0.034642 |
| 2 1 3 1 | 29 49 1 4 | 124 217 | 65756 | 0.016174 |
| 2 1 3 1 | 30 49 1 4 | 125 217 | 65757 | 0.037130 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.011867 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | 0.013741 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.011650 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | 0.016919 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.013163 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.022609 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.017202 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | -0.016107 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.192958
Printed all double excitations greater than 0.010521
*******************************************************************************
--------------------------
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. 49
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3676077058 10.0031145210
2 0.4192201354 11.4075601720
3 0.4221212273 11.4865029002
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.466969778415262
@@ 4 2 -106.415357348848929
@@ 4 3 -106.412456256878627
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0031 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1802 %
Double Excitation Contribution (+/-): 0.8782 % / 1.9416 %
||T1||/||T2|| : 5.8706
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 49 | | 0.973226 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 55 3 2 | 43 111 | (-) 52319 | 0.041719 |
| 4 1 1 1 | 1 55 4 2 | 49 111 | (-) 52325 | 0.040827 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.197160
Printed all double excitations greater than 0.033584
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4076 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3787 %
Double Excitation Contribution (+/-): 0.8841 % / 1.7371 %
||T1||/||T2|| : 6.0950
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 | | 0.583634 |
| 2 3 | 2 1 | 97 | | -0.340032 |
| 3 2 | 1 1 | 65 | | 0.583634 |
| 3 2 | 2 1 | 66 | | -0.340032 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 12 35 2 3 | 28 147 | (-) 56840 | -0.007603 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | (+) 56846 | -0.006964 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | 0.008371 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.008328 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.017550 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.014592 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | 0.021891 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.018519 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | 0.014966 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.012978 |
| 4 1 1 1 | 2 36 2 3 | 18 148 | (-) 56956 | 0.009863 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | (-) 56961 | 0.006856 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.007333 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.010935 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.015524 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.011022 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.012925 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | -0.017085 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | 0.019220 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.015258 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.016409 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | (+) 56983 | -0.012106 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | 0.013024 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.010796 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.011450 |
| 4 1 1 1 | 1 36 4 3 | 49 148 | (+) 56987 | -0.008659 |
| 4 1 1 1 | 1 36 4 3 | 49 148 | (-) 56987 | 0.009018 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.008622 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.006928 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.011832 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.009217 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | -0.008633 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.006976 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (+) 65760 | -0.006604 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | 0.006728 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | -0.021005 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | 0.022841 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | -0.020249 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | 0.021758 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.010707 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.011484 |
| 4 1 1 1 | 1 50 2 4 | 17 218 | (+) 65775 | -0.009566 |
| 4 1 1 1 | 1 50 2 4 | 17 218 | (-) 65775 | 0.010211 |
| 4 1 1 1 | 8 50 2 4 | 24 218 | (+) 65782 | 0.007475 |
| 4 1 1 1 | 8 50 2 4 | 24 218 | (-) 65782 | -0.007791 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.007333 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.015524 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.012925 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.019220 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.016409 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | 0.013024 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.011450 |
| 4 1 1 1 | 16 50 4 4 | 64 218 | (-) 65822 | 0.009018 |
| 4 1 1 1 | 15 52 2 4 | 31 220 | (+) 66041 | -0.007294 |
| 4 1 1 1 | 15 52 2 4 | 31 220 | (-) 66041 | 0.008902 |
| 4 1 1 1 | 1 52 3 4 | 33 220 | (+) 66043 | 0.008479 |
| 4 1 1 1 | 1 52 3 4 | 33 220 | (-) 66043 | -0.009985 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | 0.010633 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | -0.011651 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | 0.010306 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | -0.011064 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | -0.006976 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | (+) 56889 | 0.015348 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | (-) 56889 | -0.017187 |
| 3 1 2 1 | 14 35 1 3 | 78 147 | (+) 56890 | -0.007279 |
| 3 1 2 1 | 14 35 1 3 | 78 147 | (-) 56890 | 0.008017 |
| 3 1 2 1 | 15 35 1 3 | 79 147 | (+) 56891 | -0.016593 |
| 3 1 2 1 | 15 35 1 3 | 79 147 | (-) 56891 | 0.018432 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (+) 56894 | -0.006604 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | 0.006728 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.021005 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.022841 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | -0.020249 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.021758 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.010707 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.011484 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.007777 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | 0.008247 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.010687 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.007614 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.008119 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | (+) 57269 | 0.007226 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | (-) 57269 | -0.007690 |
| 3 1 2 1 | 10 49 1 4 | 74 217 | (-) 65706 | -0.007603 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | (+) 65712 | -0.006964 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | 0.008371 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.008328 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.017550 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.014592 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.021891 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.018519 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | 0.014966 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.012978 |
| 3 1 2 1 | 31 50 1 4 | 95 218 | (-) 65853 | 0.009863 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.010935 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.007777 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.010687 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.008119 |
| 3 1 2 1 | 30 52 1 4 | 94 220 | (-) 66104 | -0.007690 |
| 2 1 3 1 | 2 35 1 3 | 97 147 | (+) 56909 | -0.009566 |
| 2 1 3 1 | 2 35 1 3 | 97 147 | (-) 56909 | 0.010211 |
| 2 1 3 1 | 9 35 1 3 | 104 147 | (+) 56916 | 0.007475 |
| 2 1 3 1 | 9 35 1 3 | 104 147 | (-) 56916 | -0.007791 |
| 2 1 3 1 | 16 37 1 3 | 111 149 | (+) 57175 | -0.007294 |
| 2 1 3 1 | 16 37 1 3 | 111 149 | (-) 57175 | 0.008902 |
| 2 1 3 1 | 18 37 1 3 | 113 149 | (+) 57177 | 0.008479 |
| 2 1 3 1 | 18 37 1 3 | 113 149 | (-) 57177 | -0.009985 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | 0.010633 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | -0.011651 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | 0.010306 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | -0.011064 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | (+) 65755 | 0.015348 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | (-) 65755 | -0.017187 |
| 2 1 3 1 | 29 49 1 4 | 124 217 | (+) 65756 | -0.007279 |
| 2 1 3 1 | 29 49 1 4 | 124 217 | (-) 65756 | 0.008017 |
| 2 1 3 1 | 30 49 1 4 | 125 217 | (+) 65757 | -0.016593 |
| 2 1 3 1 | 30 49 1 4 | 125 217 | (-) 65757 | 0.018432 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | (-) 65858 | 0.006856 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.008622 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | -0.006928 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.011832 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.009217 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | -0.008633 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.011022 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.017085 |
| 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | -0.008247 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.015258 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.007614 |
| 4 2 1 2 | 7 10 3 1 | 39 234 | (+) 67813 | 0.012106 |
| 4 2 1 2 | 8 10 3 1 | 40 234 | (+) 67814 | -0.007226 |
| 4 2 1 2 | 1 19 4 1 | 49 243 | (+) 68957 | 0.008659 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.010796 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.197361
Printed all double excitations greater than 0.006476
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.4865 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2717 %
Double Excitation Contribution (+/-): 0.9173 % / 1.8110 %
||T1||/||T2|| : 5.9710
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 | | -0.596930 |
| 2 3 | 2 1 | 97 | | 0.325716 |
| 3 2 | 1 1 | 65 | | 0.596930 |
| 3 2 | 2 1 | 66 | | -0.325716 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 12 35 2 3 | 28 147 | (+) 56840 | 0.006614 |
| 4 1 1 1 | 12 35 2 3 | 28 147 | (-) 56840 | -0.007799 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | (+) 56846 | -0.007140 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | 0.008584 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.009726 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.018623 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.015186 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | 0.022621 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.019046 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | 0.015376 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.013317 |
| 4 1 1 1 | 2 36 2 3 | 18 148 | (-) 56956 | 0.010120 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | (-) 56961 | 0.007029 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.007680 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.011572 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.016119 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.011564 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.013360 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | -0.017830 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | 0.019771 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.015876 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.016832 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | (+) 56983 | -0.012531 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | 0.013311 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.011149 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.011712 |
| 4 1 1 1 | 1 36 4 3 | 49 148 | (+) 56987 | -0.008960 |
| 4 1 1 1 | 1 36 4 3 | 49 148 | (-) 56987 | 0.009220 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.009472 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.007039 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.011716 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.008929 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | -0.008384 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.006726 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (+) 65760 | 0.006791 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | -0.006934 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.021606 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.023474 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | 0.020790 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | -0.022340 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.010984 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.011783 |
| 4 1 1 1 | 1 50 2 4 | 17 218 | (+) 65775 | 0.009808 |
| 4 1 1 1 | 1 50 2 4 | 17 218 | (-) 65775 | -0.010471 |
| 4 1 1 1 | 8 50 2 4 | 24 218 | (+) 65782 | -0.007663 |
| 4 1 1 1 | 8 50 2 4 | 24 218 | (-) 65782 | 0.007988 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | -0.007680 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | 0.016119 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.013360 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.019771 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.016832 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | -0.013311 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.011712 |
| 4 1 1 1 | 16 50 4 4 | 64 218 | (-) 65822 | -0.009220 |
| 4 1 1 1 | 15 52 2 4 | 31 220 | (+) 66041 | 0.007027 |
| 4 1 1 1 | 15 52 2 4 | 31 220 | (-) 66041 | -0.008606 |
| 4 1 1 1 | 1 52 3 4 | 33 220 | (+) 66043 | -0.008207 |
| 4 1 1 1 | 1 52 3 4 | 33 220 | (-) 66043 | 0.009657 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | -0.010272 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | 0.011229 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | -0.009915 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | 0.010646 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.006726 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | (+) 56889 | 0.015804 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | (-) 56889 | -0.017677 |
| 3 1 2 1 | 14 35 1 3 | 78 147 | (+) 56890 | -0.007499 |
| 3 1 2 1 | 14 35 1 3 | 78 147 | (-) 56890 | 0.008252 |
| 3 1 2 1 | 15 35 1 3 | 79 147 | (+) 56891 | -0.017084 |
| 3 1 2 1 | 15 35 1 3 | 79 147 | (-) 56891 | 0.018946 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (+) 56894 | -0.006791 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | 0.006934 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.021606 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.023474 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | -0.020790 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.022340 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.010984 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.011783 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.007871 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | 0.008350 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.010499 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.007570 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.007770 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | (+) 57269 | 0.007240 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | (-) 57269 | -0.007352 |
| 3 1 2 1 | 10 49 1 4 | 74 217 | (+) 65706 | -0.006614 |
| 3 1 2 1 | 10 49 1 4 | 74 217 | (-) 65706 | 0.007799 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | (+) 65712 | 0.007140 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | -0.008584 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | -0.009726 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | 0.018623 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.015186 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.022621 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.019046 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | -0.015376 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.013317 |
| 3 1 2 1 | 31 50 1 4 | 95 218 | (-) 65853 | -0.010120 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | 0.011572 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.007871 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.010499 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.007770 |
| 3 1 2 1 | 30 52 1 4 | 94 220 | (-) 66104 | 0.007352 |
| 2 1 3 1 | 2 35 1 3 | 97 147 | (+) 56909 | -0.009808 |
| 2 1 3 1 | 2 35 1 3 | 97 147 | (-) 56909 | 0.010471 |
| 2 1 3 1 | 9 35 1 3 | 104 147 | (+) 56916 | 0.007663 |
| 2 1 3 1 | 9 35 1 3 | 104 147 | (-) 56916 | -0.007988 |
| 2 1 3 1 | 16 37 1 3 | 111 149 | (+) 57175 | -0.007027 |
| 2 1 3 1 | 16 37 1 3 | 111 149 | (-) 57175 | 0.008606 |
| 2 1 3 1 | 18 37 1 3 | 113 149 | (+) 57177 | 0.008207 |
| 2 1 3 1 | 18 37 1 3 | 113 149 | (-) 57177 | -0.009657 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | 0.010272 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | -0.011229 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | 0.009915 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | -0.010646 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | (+) 65755 | -0.015804 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | (-) 65755 | 0.017677 |
| 2 1 3 1 | 29 49 1 4 | 124 217 | (+) 65756 | 0.007499 |
| 2 1 3 1 | 29 49 1 4 | 124 217 | (-) 65756 | -0.008252 |
| 2 1 3 1 | 30 49 1 4 | 125 217 | (+) 65757 | 0.017084 |
| 2 1 3 1 | 30 49 1 4 | 125 217 | (-) 65757 | -0.018946 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | (-) 65858 | -0.007029 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.009472 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.007039 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.011716 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.008929 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | 0.008384 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.011564 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.017830 |
| 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | 0.008350 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.015876 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.007570 |
| 4 2 1 2 | 7 10 3 1 | 39 234 | (+) 67813 | -0.012531 |
| 4 2 1 2 | 8 10 3 1 | 40 234 | (+) 67814 | 0.007240 |
| 4 2 1 2 | 1 19 4 1 | 49 243 | (+) 68957 | -0.008960 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | -0.011149 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.197253
Printed all double excitations greater than 0.006607
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 286
Number of t2 amplitudes : 87654
Total number of amplitudes in ccsd : 87940
Iter. 1: Coupled cluster RSTAR energy : -106.8345774842137672
Iter. 1: Coupled cluster CCSD energy : -106.8278127353722908
Iter. 2: Coupled cluster CCSD energy : -106.8310535990632246
Iter. 3: Coupled cluster CCSD energy : -106.8328776595551375
Iter. 4: Coupled cluster CCSD energy : -106.8327089236340015
Iter. 5: Coupled cluster CCSD energy : -106.8325760131697137
Iter. 6: Coupled cluster CCSD energy : -106.8325553084069668
Iter. 7: Coupled cluster CCSD energy : -106.8325488667259009
Iter. 8: Coupled cluster CCSD energy : -106.8325496693551315
Iter. 9: Coupled cluster CCSD energy : -106.8325521681244368
Iter. 10: Coupled cluster CCSD energy : -106.8325521102320721
Iter. 11: Coupled cluster CCSD energy : -106.8325523176446694
Iter. 12: Coupled cluster CCSD energy : -106.8325524802500439
Iter. 13: Coupled cluster CCSD energy : -106.8325524743705301
CCSD energy converged to within 0.10D-07 is -106.832552474371
Final 2-norm of the CC vector function: 1.51235779D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.4544367606
Total RSTAR energy: -106.8345774842
Total CCSD energy: -106.8325524744
+--------------------------------------------+
! 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 0.2256265239 6.1396100290
2 0.3070255665 8.3545906513
3 0.3420991982 9.3089927211
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.606925950499615
@@ 1 2 -106.525526907906297
@@ 1 3 -106.490453276136790
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1396 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4472 %
Double Excitation Contribution : 4.5528 %
||T1||/||T2|| : 4.5787
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 | | 0.698376 |
| 1 1 | 3 4 | 171 | | -0.574557 |
| 1 1 | 6 4 | 174 | | 0.201557 |
| 1 1 | 7 4 | 175 | | -0.222368 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 4 4 | 171 169 | 14704 | -0.045435 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | 15394 | -0.045761 |
| 1 1 1 1 | 13 1 4 4 | 181 169 | 16459 | -0.045636 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9561
Printed all single excitations greater than 0.195394
Printed all double excitations greater than 0.042674
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3546 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5308 %
Double Excitation Contribution : 4.4692 %
||T1||/||T2|| : 4.6234
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 4 | 170 | | 0.813802 |
| 1 1 | 4 4 | 172 | | 0.443762 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 7 2 4 4 | 175 170 | 15395 | -0.048140 |
| 1 1 1 1 | 13 2 4 4 | 181 170 | 16460 | -0.055695 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9298
Printed all single excitations greater than 0.195480
Printed all double excitations greater than 0.042281
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3090 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7091 %
Double Excitation Contribution : 4.2909 %
||T1||/||T2|| : 4.7228
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 | | 0.677524 |
| 1 1 | 3 4 | 171 | | 0.593725 |
| 1 1 | 6 4 | 174 | | -0.250205 |
| 1 1 | 7 4 | 175 | | 0.234432 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 13 1 4 4 | 181 169 | 16459 | -0.045147 |
| 1 1 1 1 | 7 3 4 4 | 175 171 | 15396 | -0.041520 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.195662
Printed all double excitations greater than 0.041429
--------------------------
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 0.2152300503 5.8567075917
2 0.3016822066 8.2091904330
3 0.3405349997 9.2664287128
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.617322424089281
@@ 1 2 -106.530870267774645
@@ 1 3 -106.492017474704710
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8567 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5988 %
Double Excitation Contribution (+/-): 0.3901 % / 1.0111 %
||T1||/||T2|| : 8.3885
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 | | 0.686786 |
| 1 1 | 3 4 | 171 | | -0.591884 |
| 1 1 | 7 4 | 175 | | -0.269928 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 1 4 3 | 176 113 | (+) 15513 | -0.005672 |
| 1 1 1 1 | 14 1 4 3 | 182 113 | (+) 16584 | 0.006607 |
| 1 1 1 1 | 30 1 4 3 | 198 113 | (+) 19616 | -0.005067 |
| 1 1 1 1 | 8 3 4 3 | 176 115 | (+) 15515 | 0.004779 |
| 1 1 1 1 | 14 3 4 3 | 182 115 | (+) 16586 | -0.005625 |
| 1 1 1 1 | 1 8 4 3 | 169 120 | (-) 14316 | -0.007500 |
| 1 1 1 1 | 3 8 4 3 | 171 120 | (-) 14655 | 0.006306 |
| 1 1 1 1 | 1 14 4 3 | 169 126 | (-) 14322 | 0.008615 |
| 1 1 1 1 | 3 14 4 3 | 171 126 | (-) 14661 | -0.007304 |
| 1 1 1 1 | 1 15 4 3 | 169 127 | (-) 14323 | 0.005054 |
| 1 1 1 1 | 1 23 4 3 | 169 135 | (-) 14331 | 0.004984 |
| 1 1 1 1 | 1 24 4 3 | 169 136 | (-) 14332 | 0.004847 |
| 1 1 1 1 | 1 25 4 3 | 169 137 | (-) 14333 | 0.005445 |
| 1 1 1 1 | 1 31 4 3 | 169 143 | (-) 14339 | 0.005239 |
| 1 1 1 1 | 6 1 4 4 | 174 169 | (-) 15220 | -0.007720 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | -0.014814 |
| 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | -0.021207 |
| 1 1 1 1 | 16 1 4 4 | 184 169 | (-) 17005 | 0.005596 |
| 1 1 1 1 | 18 1 4 4 | 186 169 | (-) 17374 | 0.012784 |
| 1 1 1 1 | 21 1 4 4 | 189 169 | (-) 17935 | -0.012260 |
| 1 1 1 1 | 24 1 4 4 | 192 169 | (-) 18505 | -0.006187 |
| 1 1 1 1 | 26 1 4 4 | 194 169 | (-) 18890 | -0.006924 |
| 1 1 1 1 | 28 1 4 4 | 196 169 | (-) 19279 | 0.010074 |
| 1 1 1 1 | 33 1 4 4 | 201 169 | (-) 20269 | -0.005136 |
| 1 1 1 1 | 6 3 4 4 | 174 171 | (-) 15222 | 0.007159 |
| 1 1 1 1 | 7 3 4 4 | 175 171 | (-) 15396 | 0.011049 |
| 1 1 1 1 | 13 3 4 4 | 181 171 | (-) 16461 | 0.017473 |
| 1 1 1 1 | 18 3 4 4 | 186 171 | (-) 17376 | -0.010755 |
| 1 1 1 1 | 21 3 4 4 | 189 171 | (-) 17937 | 0.010458 |
| 1 1 1 1 | 24 3 4 4 | 192 171 | (-) 18507 | 0.004955 |
| 1 1 1 1 | 26 3 4 4 | 194 171 | (-) 18892 | 0.006377 |
| 1 1 1 1 | 28 3 4 4 | 196 171 | (-) 19281 | -0.008511 |
| 1 1 1 1 | 7 6 4 4 | 175 174 | (-) 15399 | -0.006137 |
| 1 1 1 1 | 13 6 4 4 | 181 174 | (-) 16464 | -0.005378 |
| 1 1 1 1 | 13 7 4 4 | 181 175 | (-) 16465 | 0.006724 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | -0.005285 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | (+) 25594 | 0.008980 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | 0.011608 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | -0.007775 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | -0.009400 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | (+) 26047 | -0.012688 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | (-) 26047 | -0.016232 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | (+) 26734 | -0.011316 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | (-) 26734 | -0.013940 |
| 2 1 2 1 | 8 1 1 4 | 232 169 | (+) 26965 | -0.010171 |
| 2 1 2 1 | 8 1 1 4 | 232 169 | (-) 26965 | -0.012958 |
| 2 1 2 1 | 10 1 1 4 | 234 169 | (+) 27430 | -0.009151 |
| 2 1 2 1 | 10 1 1 4 | 234 169 | (-) 27430 | -0.011484 |
| 2 1 2 1 | 12 1 1 4 | 236 169 | (+) 27899 | -0.007388 |
| 2 1 2 1 | 12 1 1 4 | 236 169 | (-) 27899 | -0.009708 |
| 2 1 2 1 | 15 1 1 4 | 239 169 | (-) 28610 | -0.005327 |
| 2 1 2 1 | 17 1 1 4 | 241 169 | (-) 29089 | -0.005831 |
| 2 1 2 1 | 18 1 1 4 | 242 169 | (-) 29330 | -0.005116 |
| 2 1 2 1 | 2 3 1 4 | 226 171 | (+) 25596 | -0.007216 |
| 2 1 2 1 | 2 3 1 4 | 226 171 | (-) 25596 | -0.010088 |
| 2 1 2 1 | 3 3 1 4 | 227 171 | (+) 25822 | 0.006195 |
| 2 1 2 1 | 3 3 1 4 | 227 171 | (-) 25822 | 0.007757 |
| 2 1 2 1 | 4 3 1 4 | 228 171 | (+) 26049 | 0.010678 |
| 2 1 2 1 | 4 3 1 4 | 228 171 | (-) 26049 | 0.014397 |
| 2 1 2 1 | 7 3 1 4 | 231 171 | (+) 26736 | 0.008998 |
| 2 1 2 1 | 7 3 1 4 | 231 171 | (-) 26736 | 0.011432 |
| 2 1 2 1 | 8 3 1 4 | 232 171 | (+) 26967 | 0.009137 |
| 2 1 2 1 | 8 3 1 4 | 232 171 | (-) 26967 | 0.011867 |
| 2 1 2 1 | 10 3 1 4 | 234 171 | (+) 27432 | 0.007684 |
| 2 1 2 1 | 10 3 1 4 | 234 171 | (-) 27432 | 0.009838 |
| 2 1 2 1 | 12 3 1 4 | 236 171 | (+) 27901 | 0.005969 |
| 2 1 2 1 | 12 3 1 4 | 236 171 | (-) 27901 | 0.008089 |
| 2 1 2 1 | 17 3 1 4 | 241 171 | (-) 29091 | 0.004876 |
| 2 1 2 1 | 4 6 1 4 | 228 174 | (-) 26052 | -0.005065 |
| 2 1 2 1 | 4 7 1 4 | 228 175 | (-) 26053 | 0.006568 |
| 2 1 2 1 | 8 7 1 4 | 232 175 | (-) 26971 | 0.005639 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | -0.005285 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | (+) 33065 | 0.008980 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | 0.011608 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | -0.007775 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | -0.009400 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | (+) 33580 | -0.012688 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | (-) 33580 | -0.016232 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | (+) 34360 | -0.011316 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | (-) 34360 | -0.013940 |
| 3 1 3 1 | 8 1 1 4 | 263 169 | (+) 34622 | -0.010171 |
| 3 1 3 1 | 8 1 1 4 | 263 169 | (-) 34622 | -0.012958 |
| 3 1 3 1 | 10 1 1 4 | 265 169 | (+) 35149 | -0.009151 |
| 3 1 3 1 | 10 1 1 4 | 265 169 | (-) 35149 | -0.011484 |
| 3 1 3 1 | 12 1 1 4 | 267 169 | (+) 35680 | -0.007388 |
| 3 1 3 1 | 12 1 1 4 | 267 169 | (-) 35680 | -0.009708 |
| 3 1 3 1 | 15 1 1 4 | 270 169 | (-) 36484 | -0.005327 |
| 3 1 3 1 | 17 1 1 4 | 272 169 | (-) 37025 | -0.005831 |
| 3 1 3 1 | 18 1 1 4 | 273 169 | (-) 37297 | -0.005116 |
| 3 1 3 1 | 2 3 1 4 | 257 171 | (+) 33067 | -0.007216 |
| 3 1 3 1 | 2 3 1 4 | 257 171 | (-) 33067 | -0.010088 |
| 3 1 3 1 | 3 3 1 4 | 258 171 | (+) 33324 | 0.006195 |
| 3 1 3 1 | 3 3 1 4 | 258 171 | (-) 33324 | 0.007757 |
| 3 1 3 1 | 4 3 1 4 | 259 171 | (+) 33582 | 0.010678 |
| 3 1 3 1 | 4 3 1 4 | 259 171 | (-) 33582 | 0.014397 |
| 3 1 3 1 | 7 3 1 4 | 262 171 | (+) 34362 | 0.008998 |
| 3 1 3 1 | 7 3 1 4 | 262 171 | (-) 34362 | 0.011432 |
| 3 1 3 1 | 8 3 1 4 | 263 171 | (+) 34624 | 0.009137 |
| 3 1 3 1 | 8 3 1 4 | 263 171 | (-) 34624 | 0.011867 |
| 3 1 3 1 | 10 3 1 4 | 265 171 | (+) 35151 | 0.007684 |
| 3 1 3 1 | 10 3 1 4 | 265 171 | (-) 35151 | 0.009838 |
| 3 1 3 1 | 12 3 1 4 | 267 171 | (+) 35682 | 0.005969 |
| 3 1 3 1 | 12 3 1 4 | 267 171 | (-) 35682 | 0.008089 |
| 3 1 3 1 | 17 3 1 4 | 272 171 | (-) 37027 | 0.004876 |
| 3 1 3 1 | 4 6 1 4 | 259 174 | (-) 33585 | -0.005065 |
| 3 1 3 1 | 4 7 1 4 | 259 175 | (-) 33586 | 0.006568 |
| 3 1 3 1 | 8 7 1 4 | 263 175 | (-) 34628 | 0.005639 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9509
Printed all single excitations greater than 0.198594
Printed all double excitations greater than 0.004735
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2092 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5290 %
Double Excitation Contribution (+/-): 0.4021 % / 1.0689 %
||T1||/||T2|| : 8.1841
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 4 | 170 | | 0.790337 |
| 1 1 | 4 4 | 172 | | 0.462714 |
| 1 1 | 6 4 | 174 | | 0.238792 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 13 2 4 4 | 181 170 | (-) 16460 | -0.026031 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9468
Printed all single excitations greater than 0.198524
Printed all double excitations greater than 0.024257
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2664 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4667 %
Double Excitation Contribution (+/-): 0.4164 % / 1.1169 %
||T1||/||T2|| : 8.0136
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 | | 0.706604 |
| 1 1 | 3 4 | 171 | | 0.578585 |
| 1 1 | 6 4 | 174 | | -0.245739 |
| 1 1 | 7 4 | 175 | | 0.249855 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 1 4 3 | 176 113 | (+) 15513 | -0.005934 |
| 1 1 1 1 | 14 1 4 3 | 182 113 | (+) 16584 | 0.006803 |
| 1 1 1 1 | 30 1 4 3 | 198 113 | (+) 19616 | -0.005198 |
| 1 1 1 1 | 14 3 4 3 | 182 115 | (+) 16586 | 0.005499 |
| 1 1 1 1 | 1 8 4 3 | 169 120 | (-) 14316 | -0.008182 |
| 1 1 1 1 | 3 8 4 3 | 171 120 | (-) 14655 | -0.006334 |
| 1 1 1 1 | 1 14 4 3 | 169 126 | (-) 14322 | 0.009247 |
| 1 1 1 1 | 3 14 4 3 | 171 126 | (-) 14661 | 0.007264 |
| 1 1 1 1 | 1 15 4 3 | 169 127 | (-) 14323 | 0.005087 |
| 1 1 1 1 | 1 23 4 3 | 169 135 | (-) 14331 | 0.005308 |
| 1 1 1 1 | 1 24 4 3 | 169 136 | (-) 14332 | 0.005379 |
| 1 1 1 1 | 1 25 4 3 | 169 137 | (-) 14333 | 0.005542 |
| 1 1 1 1 | 1 31 4 3 | 169 143 | (-) 14339 | 0.005773 |
| 1 1 1 1 | 2 1 4 4 | 170 169 | (-) 14534 | -0.006260 |
| 1 1 1 1 | 3 1 4 4 | 171 169 | (-) 14704 | -0.022401 |
| 1 1 1 1 | 4 1 4 4 | 172 169 | (-) 14875 | -0.005837 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | -0.024029 |
| 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | -0.024208 |
| 1 1 1 1 | 16 1 4 4 | 184 169 | (-) 17005 | 0.007211 |
| 1 1 1 1 | 18 1 4 4 | 186 169 | (-) 17374 | 0.013944 |
| 1 1 1 1 | 21 1 4 4 | 189 169 | (-) 17935 | -0.012987 |
| 1 1 1 1 | 24 1 4 4 | 192 169 | (-) 18505 | -0.007225 |
| 1 1 1 1 | 26 1 4 4 | 194 169 | (-) 18890 | -0.006425 |
| 1 1 1 1 | 28 1 4 4 | 196 169 | (-) 19279 | 0.010760 |
| 1 1 1 1 | 6 3 4 4 | 174 171 | (-) 15222 | -0.009247 |
| 1 1 1 1 | 7 3 4 4 | 175 171 | (-) 15396 | -0.011218 |
| 1 1 1 1 | 13 3 4 4 | 181 171 | (-) 16461 | -0.018177 |
| 1 1 1 1 | 16 3 4 4 | 184 171 | (-) 17007 | 0.005212 |
| 1 1 1 1 | 18 3 4 4 | 186 171 | (-) 17376 | 0.010829 |
| 1 1 1 1 | 21 3 4 4 | 189 171 | (-) 17937 | -0.010292 |
| 1 1 1 1 | 24 3 4 4 | 192 171 | (-) 18507 | -0.005511 |
| 1 1 1 1 | 26 3 4 4 | 194 171 | (-) 18892 | -0.005571 |
| 1 1 1 1 | 28 3 4 4 | 196 171 | (-) 19281 | 0.008594 |
| 1 1 1 1 | 7 6 4 4 | 175 174 | (-) 15399 | 0.008223 |
| 1 1 1 1 | 13 6 4 4 | 181 174 | (-) 16464 | 0.007696 |
| 1 1 1 1 | 13 7 4 4 | 181 175 | (-) 16465 | -0.007019 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | -0.005501 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | (+) 25594 | 0.010393 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | 0.011643 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | -0.009211 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | -0.010407 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | (+) 26047 | -0.013841 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | (-) 26047 | -0.015647 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | (+) 26734 | -0.013323 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | (-) 26734 | -0.015569 |
| 2 1 2 1 | 8 1 1 4 | 232 169 | (+) 26965 | -0.009772 |
| 2 1 2 1 | 8 1 1 4 | 232 169 | (-) 26965 | -0.011743 |
| 2 1 2 1 | 10 1 1 4 | 234 169 | (+) 27430 | -0.009894 |
| 2 1 2 1 | 10 1 1 4 | 234 169 | (-) 27430 | -0.011902 |
| 2 1 2 1 | 12 1 1 4 | 236 169 | (+) 27899 | -0.008448 |
| 2 1 2 1 | 12 1 1 4 | 236 169 | (-) 27899 | -0.010529 |
| 2 1 2 1 | 15 1 1 4 | 239 169 | (-) 28610 | -0.005252 |
| 2 1 2 1 | 17 1 1 4 | 241 169 | (+) 29089 | -0.005191 |
| 2 1 2 1 | 17 1 1 4 | 241 169 | (-) 29089 | -0.006281 |
| 2 1 2 1 | 18 1 1 4 | 242 169 | (-) 29330 | -0.005234 |
| 2 1 2 1 | 2 3 1 4 | 226 171 | (+) 25596 | 0.007724 |
| 2 1 2 1 | 2 3 1 4 | 226 171 | (-) 25596 | 0.009603 |
| 2 1 2 1 | 3 3 1 4 | 227 171 | (+) 25822 | -0.006676 |
| 2 1 2 1 | 3 3 1 4 | 227 171 | (-) 25822 | -0.008111 |
| 2 1 2 1 | 4 3 1 4 | 228 171 | (+) 26049 | -0.010164 |
| 2 1 2 1 | 4 3 1 4 | 228 171 | (-) 26049 | -0.013316 |
| 2 1 2 1 | 7 3 1 4 | 231 171 | (+) 26736 | -0.009822 |
| 2 1 2 1 | 7 3 1 4 | 231 171 | (-) 26736 | -0.012062 |
| 2 1 2 1 | 8 3 1 4 | 232 171 | (+) 26967 | -0.007971 |
| 2 1 2 1 | 8 3 1 4 | 232 171 | (-) 26967 | -0.010514 |
| 2 1 2 1 | 10 3 1 4 | 234 171 | (+) 27432 | -0.007694 |
| 2 1 2 1 | 10 3 1 4 | 234 171 | (-) 27432 | -0.009734 |
| 2 1 2 1 | 12 3 1 4 | 236 171 | (+) 27901 | -0.006351 |
| 2 1 2 1 | 12 3 1 4 | 236 171 | (-) 27901 | -0.008337 |
| 2 1 2 1 | 17 3 1 4 | 241 171 | (-) 29091 | -0.005030 |
| 2 1 2 1 | 4 6 1 4 | 228 174 | (-) 26052 | 0.005882 |
| 2 1 2 1 | 4 7 1 4 | 228 175 | (-) 26053 | -0.006024 |
| 2 1 2 1 | 8 7 1 4 | 232 175 | (-) 26971 | -0.004986 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | -0.005501 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | (+) 33065 | 0.010393 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | 0.011643 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | -0.009211 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | -0.010407 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | (+) 33580 | -0.013841 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | (-) 33580 | -0.015647 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | (+) 34360 | -0.013323 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | (-) 34360 | -0.015569 |
| 3 1 3 1 | 8 1 1 4 | 263 169 | (+) 34622 | -0.009772 |
| 3 1 3 1 | 8 1 1 4 | 263 169 | (-) 34622 | -0.011743 |
| 3 1 3 1 | 10 1 1 4 | 265 169 | (+) 35149 | -0.009894 |
| 3 1 3 1 | 10 1 1 4 | 265 169 | (-) 35149 | -0.011902 |
| 3 1 3 1 | 12 1 1 4 | 267 169 | (+) 35680 | -0.008448 |
| 3 1 3 1 | 12 1 1 4 | 267 169 | (-) 35680 | -0.010529 |
| 3 1 3 1 | 15 1 1 4 | 270 169 | (-) 36484 | -0.005252 |
| 3 1 3 1 | 17 1 1 4 | 272 169 | (+) 37025 | -0.005191 |
| 3 1 3 1 | 17 1 1 4 | 272 169 | (-) 37025 | -0.006281 |
| 3 1 3 1 | 18 1 1 4 | 273 169 | (-) 37297 | -0.005234 |
| 3 1 3 1 | 2 3 1 4 | 257 171 | (+) 33067 | 0.007724 |
| 3 1 3 1 | 2 3 1 4 | 257 171 | (-) 33067 | 0.009603 |
| 3 1 3 1 | 3 3 1 4 | 258 171 | (+) 33324 | -0.006676 |
| 3 1 3 1 | 3 3 1 4 | 258 171 | (-) 33324 | -0.008111 |
| 3 1 3 1 | 4 3 1 4 | 259 171 | (+) 33582 | -0.010164 |
| 3 1 3 1 | 4 3 1 4 | 259 171 | (-) 33582 | -0.013316 |
| 3 1 3 1 | 7 3 1 4 | 262 171 | (+) 34362 | -0.009822 |
| 3 1 3 1 | 7 3 1 4 | 262 171 | (-) 34362 | -0.012062 |
| 3 1 3 1 | 8 3 1 4 | 263 171 | (+) 34624 | -0.007971 |
| 3 1 3 1 | 8 3 1 4 | 263 171 | (-) 34624 | -0.010514 |
| 3 1 3 1 | 10 3 1 4 | 265 171 | (+) 35151 | -0.007694 |
| 3 1 3 1 | 10 3 1 4 | 265 171 | (-) 35151 | -0.009734 |
| 3 1 3 1 | 12 3 1 4 | 267 171 | (+) 35682 | -0.006351 |
| 3 1 3 1 | 12 3 1 4 | 267 171 | (-) 35682 | -0.008337 |
| 3 1 3 1 | 17 3 1 4 | 272 171 | (-) 37027 | -0.005030 |
| 3 1 3 1 | 4 6 1 4 | 259 174 | (-) 33585 | 0.005882 |
| 3 1 3 1 | 4 7 1 4 | 259 175 | (-) 33586 | -0.006024 |
| 3 1 3 1 | 8 7 1 4 | 263 175 | (-) 34628 | -0.004986 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.198461
Printed all double excitations greater than 0.004953
*******************************************************************************
--------------------------
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 0.2991605251 8.1405719888
2 0.3716011343 10.1117812389
3 0.3779127231 10.2835283068
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.533391949274318
@@ 2 2 -106.460951340048069
@@ 2 3 -106.454639751246233
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1406 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6356 %
Double Excitation Contribution : 4.3644 %
||T1||/||T2|| : 4.6811
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 | | 0.774623 |
| 2 1 | 2 4 | 95 | | -0.526608 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 24 25 4 3 | 117 137 | 26773 | -0.043164 |
| 2 1 1 1 | 30 25 4 3 | 123 137 | 26779 | -0.050886 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9390
Printed all single excitations greater than 0.195587
Printed all double excitations greater than 0.041782
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.1118 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6680 %
Double Excitation Contribution : 4.3320 %
||T1||/||T2|| : 4.6994
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 | | 0.544362 |
| 2 1 | 2 4 | 95 | | 0.702478 |
| 2 1 | 4 4 | 97 | | -0.285097 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 27 1 3 | 17 139 | 27065 | -0.045214 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9344
Printed all single excitations greater than 0.195620
Printed all double excitations greater than 0.041627
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.2835 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5265 %
Double Excitation Contribution : 4.4735 %
||T1||/||T2|| : 4.6210
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 | | 0.673464 |
| 1 2 | 3 1 | 127 | | -0.548487 |
| 1 2 | 7 1 | 131 | | -0.222932 |
| 2 1 | 2 4 | 95 | | 0.222256 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 30 25 4 3 | 123 137 | 26779 | -0.009250 |
| 2 1 1 1 | 5 27 1 3 | 5 139 | 27053 | 0.010493 |
| 2 1 1 1 | 7 27 1 3 | 7 139 | 27055 | -0.011261 |
| 2 1 1 1 | 11 27 1 3 | 11 139 | 27059 | -0.013525 |
| 2 1 1 1 | 17 27 1 3 | 17 139 | 27065 | -0.014588 |
| 2 1 1 1 | 31 27 2 3 | 62 139 | 27110 | 0.009445 |
| 2 1 1 1 | 2 27 3 3 | 64 139 | 27112 | -0.011531 |
| 2 1 1 1 | 5 27 3 3 | 67 139 | 27115 | -0.008978 |
| 2 1 1 1 | 6 27 3 3 | 68 139 | 27116 | -0.008500 |
| 2 1 1 1 | 2 27 4 3 | 95 139 | 27143 | -0.009941 |
| 2 1 1 1 | 5 27 4 3 | 98 139 | 27146 | -0.009041 |
| 2 1 1 1 | 30 48 4 3 | 123 160 | 31287 | 0.008712 |
| 2 1 1 1 | 15 14 4 4 | 108 182 | 35584 | 0.014367 |
| 2 1 1 1 | 21 14 4 4 | 114 182 | 35590 | -0.016281 |
| 2 1 1 1 | 30 14 4 4 | 123 182 | 35599 | -0.008678 |
| 2 1 1 1 | 31 14 4 4 | 124 182 | 35600 | -0.009538 |
| 2 1 1 1 | 17 15 1 4 | 17 183 | 35689 | -0.013017 |
| 2 1 1 1 | 18 15 1 4 | 18 183 | 35690 | 0.029517 |
| 2 1 1 1 | 19 15 1 4 | 19 183 | 35691 | -0.022817 |
| 2 1 1 1 | 20 15 1 4 | 20 183 | 35692 | -0.041136 |
| 2 1 1 1 | 23 15 1 4 | 23 183 | 35695 | -0.033403 |
| 2 1 1 1 | 24 15 1 4 | 24 183 | 35696 | -0.033149 |
| 2 1 1 1 | 26 15 1 4 | 26 183 | 35698 | -0.028071 |
| 2 1 1 1 | 28 15 1 4 | 28 183 | 35700 | -0.020768 |
| 2 1 1 1 | 31 15 1 4 | 31 183 | 35703 | -0.013739 |
| 2 1 1 1 | 1 15 2 4 | 32 183 | 35704 | 0.008588 |
| 2 1 1 1 | 2 15 2 4 | 33 183 | 35705 | -0.015102 |
| 2 1 1 1 | 17 15 2 4 | 48 183 | 35720 | -0.010238 |
| 2 1 1 1 | 18 15 2 4 | 49 183 | 35721 | 0.022454 |
| 2 1 1 1 | 19 15 2 4 | 50 183 | 35722 | -0.018004 |
| 2 1 1 1 | 20 15 2 4 | 51 183 | 35723 | -0.031701 |
| 2 1 1 1 | 23 15 2 4 | 54 183 | 35726 | -0.026014 |
| 2 1 1 1 | 24 15 2 4 | 55 183 | 35727 | -0.025495 |
| 2 1 1 1 | 26 15 2 4 | 57 183 | 35729 | -0.021541 |
| 2 1 1 1 | 28 15 2 4 | 59 183 | 35731 | -0.016333 |
| 2 1 1 1 | 31 15 2 4 | 62 183 | 35734 | -0.010505 |
| 2 1 1 1 | 2 15 3 4 | 64 183 | 35736 | -0.011492 |
| 2 1 1 1 | 30 17 3 4 | 92 185 | 36156 | -0.011569 |
| 2 1 1 1 | 5 17 4 4 | 98 185 | 36162 | 0.013152 |
| 2 1 1 1 | 1 18 1 4 | 1 186 | 36261 | 0.010826 |
| 2 1 1 1 | 2 18 1 4 | 2 186 | 36262 | -0.025265 |
| 2 1 1 1 | 3 18 1 4 | 3 186 | 36263 | 0.018215 |
| 2 1 1 1 | 4 18 1 4 | 4 186 | 36264 | 0.035230 |
| 2 1 1 1 | 7 18 1 4 | 7 186 | 36267 | 0.026385 |
| 2 1 1 1 | 8 18 1 4 | 8 186 | 36268 | 0.028779 |
| 2 1 1 1 | 10 18 1 4 | 10 186 | 36270 | 0.022948 |
| 2 1 1 1 | 12 18 1 4 | 12 186 | 36272 | 0.016515 |
| 2 1 1 1 | 15 18 1 4 | 15 186 | 36275 | 0.011395 |
| 2 1 1 1 | 17 18 1 4 | 17 186 | 36277 | 0.011955 |
| 2 1 1 1 | 2 18 2 4 | 33 186 | 36293 | -0.018248 |
| 2 1 1 1 | 3 18 2 4 | 34 186 | 36294 | 0.013924 |
| 2 1 1 1 | 4 18 2 4 | 35 186 | 36295 | 0.026391 |
| 2 1 1 1 | 7 18 2 4 | 38 186 | 36298 | 0.019964 |
| 2 1 1 1 | 8 18 2 4 | 39 186 | 36299 | 0.022024 |
| 2 1 1 1 | 10 18 2 4 | 41 186 | 36301 | 0.017371 |
| 2 1 1 1 | 12 18 2 4 | 43 186 | 36303 | 0.012697 |
| 2 1 1 1 | 15 18 2 4 | 46 186 | 36306 | 0.008774 |
| 2 1 1 1 | 17 18 2 4 | 48 186 | 36308 | 0.008973 |
| 2 1 1 1 | 14 22 3 4 | 76 190 | 37120 | 0.008758 |
| 2 1 1 1 | 16 22 3 4 | 78 190 | 37122 | -0.012941 |
| 2 1 1 1 | 20 22 3 4 | 82 190 | 37126 | -0.011271 |
| 2 1 1 1 | 16 22 4 4 | 109 190 | 37153 | -0.009179 |
| 2 1 1 1 | 20 22 4 4 | 113 190 | 37157 | -0.008601 |
| 2 1 1 1 | 16 23 4 4 | 109 191 | 37349 | -0.010177 |
| 2 1 1 1 | 18 23 4 4 | 111 191 | 37351 | 0.011281 |
| 2 1 1 1 | 22 23 4 4 | 115 191 | 37355 | 0.011241 |
| 2 1 1 1 | 28 23 4 4 | 121 191 | 37361 | 0.010002 |
| 2 1 1 1 | 3 24 1 4 | 3 192 | 37439 | 0.010359 |
| 2 1 1 1 | 7 24 1 4 | 7 192 | 37443 | 0.009154 |
| 2 1 1 1 | 11 55 3 4 | 73 223 | 43585 | -0.011928 |
| 2 1 1 1 | 13 55 3 4 | 75 223 | 43587 | 0.009729 |
| 1 1 2 1 | 1 14 1 4 | 125 182 | 35601 | -0.009088 |
| 1 1 2 1 | 6 14 1 4 | 130 182 | 35606 | 0.008514 |
| 1 1 2 1 | 33 14 1 4 | 157 182 | 35633 | 0.021049 |
| 1 1 2 1 | 34 14 1 4 | 158 182 | 35634 | -0.009089 |
| 1 1 2 1 | 35 14 1 4 | 159 182 | 35635 | -0.024723 |
| 1 1 2 1 | 39 14 1 4 | 163 182 | 35639 | -0.032027 |
| 1 1 2 1 | 45 14 1 4 | 169 182 | 35645 | -0.033976 |
| 1 1 2 1 | 48 14 1 4 | 172 182 | 35648 | 0.008926 |
| 1 1 2 1 | 50 14 1 4 | 174 182 | 35650 | 0.020277 |
| 1 1 2 1 | 53 14 1 4 | 177 182 | 35653 | -0.018378 |
| 1 1 2 1 | 17 17 1 4 | 141 185 | 36205 | -0.018090 |
| 1 1 2 1 | 19 17 1 4 | 143 185 | 36207 | 0.021352 |
| 1 1 2 1 | 23 17 1 4 | 147 185 | 36211 | 0.026061 |
| 1 1 2 1 | 29 17 1 4 | 153 185 | 36217 | 0.026702 |
| 1 1 2 1 | 34 17 1 4 | 158 185 | 36222 | -0.016271 |
| 1 1 2 1 | 37 17 1 4 | 161 185 | 36225 | 0.014936 |
| 1 1 2 1 | 42 17 1 4 | 166 185 | 36230 | 0.010103 |
| 1 1 2 1 | 44 17 1 4 | 168 185 | 36232 | -0.011265 |
| 1 1 2 1 | 42 23 1 4 | 166 191 | 37406 | -0.011774 |
| 1 1 2 1 | 44 23 1 4 | 168 191 | 37408 | 0.015639 |
| 1 1 2 1 | 47 23 1 4 | 171 191 | 37411 | 0.010262 |
| 1 1 2 1 | 48 23 1 4 | 172 191 | 37412 | 0.012666 |
| 1 1 2 1 | 50 23 1 4 | 174 191 | 37414 | 0.009124 |
| 1 1 2 1 | 28 26 1 4 | 152 194 | 37980 | -0.010034 |
| 1 1 2 1 | 32 26 1 4 | 156 194 | 37984 | -0.008646 |
| 4 1 3 1 | 2 14 1 4 | 182 182 | 35658 | -0.011229 |
| 4 1 3 1 | 4 14 1 4 | 184 182 | 35660 | 0.014263 |
| 4 1 3 1 | 9 14 1 4 | 189 182 | 35665 | -0.009551 |
| 1 3 2 3 | 53 20 1 1 | 177 275 | 53881 | 0.011928 |
| 1 3 2 3 | 55 20 1 1 | 179 275 | 53883 | -0.009729 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9408
Printed all single excitations greater than 0.195475
Printed all double excitations greater than 0.008460
*******************************************************************************
--------------------------
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 0.2969560512 8.0805852014
2 0.3699789125 10.0676383386
3 0.3723183554 10.1312978174
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.535596423215694
@@ 2 2 -106.462573561832826
@@ 2 3 -106.460234118965204
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0806 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5350 %
Double Excitation Contribution (+/-): 0.3798 % / 1.0852 %
||T1||/||T2|| : 8.2011
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 | | 0.770528 |
| 2 1 | 2 4 | 95 | | -0.546231 |
| 2 1 | 4 4 | 97 | | 0.214023 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.025331 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.198530
Printed all double excitations greater than 0.024208
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0676 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5149 %
Double Excitation Contribution (+/-): 0.3864 % / 1.0987 %
||T1||/||T2|| : 8.1447
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 | | -0.340541 |
| 1 2 | 3 1 | 127 | | 0.288540 |
| 2 1 | 1 4 | 94 | | 0.511588 |
| 2 1 | 2 4 | 95 | | 0.627601 |
| 2 1 | 4 4 | 97 | | -0.269319 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | -0.005853 |
| 2 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | -0.004966 |
| 2 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | 0.006648 |
| 2 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | -0.007625 |
| 2 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | 0.009061 |
| 2 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | 0.004966 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.014321 |
| 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.017286 |
| 2 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | 0.007193 |
| 2 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.008331 |
| 2 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | -0.006677 |
| 2 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | 0.007665 |
| 2 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | -0.009339 |
| 2 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | 0.011163 |
| 2 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.009805 |
| 2 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.011517 |
| 2 1 1 1 | 9 26 1 3 | 9 138 | (+) 26861 | -0.006600 |
| 2 1 1 1 | 9 26 1 3 | 9 138 | (-) 26861 | 0.008361 |
| 2 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | -0.007143 |
| 2 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | 0.008722 |
| 2 1 1 1 | 13 26 1 3 | 13 138 | (+) 26865 | -0.006173 |
| 2 1 1 1 | 13 26 1 3 | 13 138 | (-) 26865 | 0.007757 |
| 2 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | -0.010689 |
| 2 1 1 1 | 6 27 1 3 | 6 139 | (-) 27054 | 0.005474 |
| 2 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | 0.012214 |
| 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.017527 |
| 2 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | 0.020305 |
| 2 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | -0.005533 |
| 2 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | -0.011897 |
| 2 1 1 1 | 25 27 1 3 | 25 139 | (-) 27073 | 0.011273 |
| 2 1 1 1 | 28 27 1 3 | 28 139 | (-) 27076 | 0.005886 |
| 2 1 1 1 | 30 27 1 3 | 30 139 | (-) 27078 | 0.005999 |
| 2 1 1 1 | 1 27 2 3 | 32 139 | (-) 27080 | -0.009294 |
| 2 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | 0.006163 |
| 2 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | -0.009347 |
| 2 1 1 1 | 1 27 3 3 | 63 139 | (+) 27111 | -0.008668 |
| 2 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | 0.008918 |
| 2 1 1 1 | 2 27 3 3 | 64 139 | (+) 27112 | -0.008472 |
| 2 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | 0.014180 |
| 2 1 1 1 | 5 27 3 3 | 67 139 | (+) 27115 | -0.011032 |
| 2 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | 0.012909 |
| 2 1 1 1 | 6 27 3 3 | 68 139 | (+) 27116 | -0.008497 |
| 2 1 1 1 | 6 27 3 3 | 68 139 | (-) 27116 | 0.011259 |
| 2 1 1 1 | 8 27 3 3 | 70 139 | (+) 27118 | -0.008442 |
| 2 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | 0.010361 |
| 2 1 1 1 | 10 27 3 3 | 72 139 | (+) 27120 | -0.007148 |
| 2 1 1 1 | 10 27 3 3 | 72 139 | (-) 27120 | 0.008921 |
| 2 1 1 1 | 15 27 3 3 | 77 139 | (-) 27125 | 0.005331 |
| 2 1 1 1 | 31 27 3 3 | 93 139 | (+) 27141 | 0.008646 |
| 2 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | -0.010259 |
| 2 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | -0.007373 |
| 2 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | 0.008660 |
| 2 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | -0.011741 |
| 2 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | 0.014158 |
| 2 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | -0.010659 |
| 2 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | 0.012872 |
| 2 1 1 1 | 6 27 4 3 | 99 139 | (+) 27147 | -0.008966 |
| 2 1 1 1 | 6 27 4 3 | 99 139 | (-) 27147 | 0.011073 |
| 2 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | -0.008347 |
| 2 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | 0.010300 |
| 2 1 1 1 | 10 27 4 3 | 103 139 | (+) 27151 | -0.006892 |
| 2 1 1 1 | 10 27 4 3 | 103 139 | (-) 27151 | 0.008855 |
| 2 1 1 1 | 15 27 4 3 | 108 139 | (-) 27156 | 0.005314 |
| 2 1 1 1 | 1 30 1 3 | 1 142 | (-) 27637 | -0.007864 |
| 2 1 1 1 | 17 30 2 3 | 48 142 | (-) 27684 | -0.006148 |
| 2 1 1 1 | 21 30 2 3 | 52 142 | (-) 27688 | -0.005636 |
| 2 1 1 1 | 17 30 3 3 | 79 142 | (+) 27715 | 0.004936 |
| 2 1 1 1 | 17 30 3 3 | 79 142 | (-) 27715 | -0.006181 |
| 2 1 1 1 | 21 30 3 3 | 83 142 | (-) 27719 | -0.005270 |
| 2 1 1 1 | 18 15 1 4 | 18 183 | (-) 35690 | 0.007204 |
| 2 1 1 1 | 19 15 1 4 | 19 183 | (-) 35691 | -0.005461 |
| 2 1 1 1 | 20 15 1 4 | 20 183 | (-) 35692 | -0.009858 |
| 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | -0.008238 |
| 2 1 1 1 | 24 15 1 4 | 24 183 | (-) 35696 | -0.008100 |
| 2 1 1 1 | 26 15 1 4 | 26 183 | (-) 35698 | -0.006962 |
| 2 1 1 1 | 28 15 1 4 | 28 183 | (-) 35700 | -0.005138 |
| 2 1 1 1 | 18 15 2 4 | 49 183 | (-) 35721 | 0.005753 |
| 2 1 1 1 | 20 15 2 4 | 51 183 | (+) 35723 | 0.006513 |
| 2 1 1 1 | 20 15 2 4 | 51 183 | (-) 35723 | -0.008105 |
| 2 1 1 1 | 23 15 2 4 | 54 183 | (+) 35726 | 0.005461 |
| 2 1 1 1 | 23 15 2 4 | 54 183 | (-) 35726 | -0.006612 |
| 2 1 1 1 | 24 15 2 4 | 55 183 | (+) 35727 | 0.005281 |
| 2 1 1 1 | 24 15 2 4 | 55 183 | (-) 35727 | -0.006511 |
| 2 1 1 1 | 26 15 2 4 | 57 183 | (-) 35729 | -0.005484 |
| 2 1 1 1 | 2 18 1 4 | 2 186 | (-) 36262 | -0.006139 |
| 2 1 1 1 | 4 18 1 4 | 4 186 | (-) 36264 | 0.008352 |
| 2 1 1 1 | 7 18 1 4 | 7 186 | (-) 36267 | 0.006647 |
| 2 1 1 1 | 8 18 1 4 | 8 186 | (-) 36268 | 0.007062 |
| 2 1 1 1 | 10 18 1 4 | 10 186 | (-) 36270 | 0.005816 |
| 2 1 1 1 | 2 18 2 4 | 33 186 | (-) 36293 | -0.004901 |
| 2 1 1 1 | 4 18 2 4 | 35 186 | (+) 36295 | -0.005378 |
| 2 1 1 1 | 4 18 2 4 | 35 186 | (-) 36295 | 0.007052 |
| 2 1 1 1 | 7 18 2 4 | 38 186 | (-) 36298 | 0.005315 |
| 2 1 1 1 | 8 18 2 4 | 39 186 | (-) 36299 | 0.005857 |
| 2 1 1 1 | 16 23 4 4 | 109 191 | (+) 37349 | -0.005385 |
| 2 1 1 1 | 30 32 2 4 | 61 200 | (+) 39065 | -0.007250 |
| 2 1 1 1 | 1 32 3 4 | 63 200 | (+) 39067 | 0.005918 |
| 1 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | -0.005564 |
| 1 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | -0.010010 |
| 1 1 2 1 | 7 25 1 3 | 131 137 | (-) 26787 | 0.009298 |
| 1 1 2 1 | 10 25 1 3 | 134 137 | (-) 26790 | 0.005413 |
| 1 1 2 1 | 14 25 1 3 | 138 137 | (-) 26794 | -0.007838 |
| 1 1 2 1 | 44 25 1 3 | 168 137 | (+) 26824 | 0.011304 |
| 1 1 2 1 | 44 25 1 3 | 168 137 | (-) 26824 | -0.008793 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | (+) 26825 | -0.006137 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | (-) 26825 | 0.007588 |
| 1 1 2 1 | 46 25 1 3 | 170 137 | (+) 26826 | -0.010862 |
| 1 1 2 1 | 46 25 1 3 | 170 137 | (-) 26826 | 0.011255 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | (+) 26829 | -0.009746 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | (-) 26829 | 0.011549 |
| 1 1 2 1 | 50 25 1 3 | 174 137 | (+) 26830 | -0.006855 |
| 1 1 2 1 | 50 25 1 3 | 174 137 | (-) 26830 | 0.008354 |
| 1 1 2 1 | 52 25 1 3 | 176 137 | (+) 26832 | -0.007130 |
| 1 1 2 1 | 52 25 1 3 | 176 137 | (-) 26832 | 0.008736 |
| 1 1 2 1 | 54 25 1 3 | 178 137 | (+) 26834 | -0.006121 |
| 1 1 2 1 | 54 25 1 3 | 178 137 | (-) 26834 | 0.007770 |
| 1 1 2 1 | 28 26 1 3 | 152 138 | (+) 27004 | 0.005071 |
| 1 1 2 1 | 28 26 1 3 | 152 138 | (-) 27004 | -0.006982 |
| 1 1 2 1 | 34 26 1 3 | 158 138 | (+) 27010 | -0.005870 |
| 1 1 2 1 | 34 26 1 3 | 158 138 | (-) 27010 | 0.007928 |
| 1 1 2 1 | 35 14 1 4 | 159 182 | (-) 35635 | -0.006046 |
| 1 1 2 1 | 39 14 1 4 | 163 182 | (-) 35639 | -0.008086 |
| 1 1 2 1 | 45 14 1 4 | 169 182 | (-) 35645 | -0.008480 |
| 1 1 2 1 | 50 14 1 4 | 174 182 | (-) 35650 | 0.005065 |
| 1 1 2 1 | 19 17 1 4 | 143 185 | (-) 36207 | 0.005502 |
| 1 1 2 1 | 23 17 1 4 | 147 185 | (-) 36211 | 0.006951 |
| 1 1 2 1 | 29 17 1 4 | 153 185 | (-) 36217 | 0.006886 |
| 4 1 3 1 | 5 29 1 3 | 185 141 | (-) 27625 | 0.005211 |
| 4 1 3 1 | 7 29 1 3 | 187 141 | (-) 27627 | -0.005727 |
| 4 1 3 1 | 11 29 1 3 | 191 141 | (-) 27631 | -0.007213 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.198509
Printed all double excitations greater than 0.004875
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.1313 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6068 %
Double Excitation Contribution (+/-): 0.3567 % / 1.0365 %
||T1||/||T2|| : 8.4128
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 | | 0.597789 |
| 1 2 | 3 1 | 127 | | -0.501397 |
| 1 2 | 7 1 | 131 | | -0.221979 |
| 2 1 | 1 4 | 94 | | 0.296222 |
| 2 1 | 2 4 | 95 | | 0.371228 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | -0.005333 |
| 2 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | 0.006050 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.008664 |
| 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.010045 |
| 2 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.004809 |
| 2 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | -0.005373 |
| 2 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | 0.006433 |
| 2 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.005656 |
| 2 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.006666 |
| 2 1 1 1 | 9 26 1 3 | 9 138 | (-) 26861 | 0.004796 |
| 2 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | 0.005043 |
| 2 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | 0.005446 |
| 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.009547 |
| 2 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | 0.011926 |
| 2 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | -0.007011 |
| 2 1 1 1 | 25 27 1 3 | 25 139 | (-) 27073 | 0.006645 |
| 2 1 1 1 | 1 27 2 3 | 32 139 | (-) 27080 | -0.005406 |
| 2 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | -0.004773 |
| 2 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | 0.005200 |
| 2 1 1 1 | 2 27 3 3 | 64 139 | (+) 27112 | -0.005005 |
| 2 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | 0.007678 |
| 2 1 1 1 | 5 27 3 3 | 67 139 | (+) 27115 | -0.006002 |
| 2 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | 0.007656 |
| 2 1 1 1 | 6 27 3 3 | 68 139 | (+) 27116 | -0.005237 |
| 2 1 1 1 | 6 27 3 3 | 68 139 | (-) 27116 | 0.006436 |
| 2 1 1 1 | 8 27 3 3 | 70 139 | (+) 27118 | -0.005170 |
| 2 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | 0.006185 |
| 2 1 1 1 | 10 27 3 3 | 72 139 | (-) 27120 | 0.005215 |
| 2 1 1 1 | 31 27 3 3 | 93 139 | (+) 27141 | 0.005174 |
| 2 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | -0.006102 |
| 2 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | 0.005147 |
| 2 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | -0.007023 |
| 2 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | 0.008433 |
| 2 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | -0.006357 |
| 2 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | 0.007627 |
| 2 1 1 1 | 6 27 4 3 | 99 139 | (+) 27147 | -0.005371 |
| 2 1 1 1 | 6 27 4 3 | 99 139 | (-) 27147 | 0.006631 |
| 2 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | -0.004984 |
| 2 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | 0.006107 |
| 2 1 1 1 | 10 27 4 3 | 103 139 | (-) 27151 | 0.005224 |
| 2 1 1 1 | 15 14 4 4 | 108 182 | (-) 35584 | -0.006409 |
| 2 1 1 1 | 21 14 4 4 | 114 182 | (-) 35590 | 0.007245 |
| 2 1 1 1 | 17 15 1 4 | 17 183 | (-) 35689 | 0.005525 |
| 2 1 1 1 | 18 15 1 4 | 18 183 | (-) 35690 | -0.011200 |
| 2 1 1 1 | 19 15 1 4 | 19 183 | (-) 35691 | 0.009732 |
| 2 1 1 1 | 20 15 1 4 | 20 183 | (-) 35692 | 0.016680 |
| 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | 0.014404 |
| 2 1 1 1 | 24 15 1 4 | 24 183 | (-) 35696 | 0.014017 |
| 2 1 1 1 | 26 15 1 4 | 26 183 | (-) 35698 | 0.012162 |
| 2 1 1 1 | 28 15 1 4 | 28 183 | (-) 35700 | 0.008977 |
| 2 1 1 1 | 31 15 1 4 | 31 183 | (-) 35703 | 0.006104 |
| 2 1 1 1 | 2 15 2 4 | 33 183 | (-) 35705 | 0.006613 |
| 2 1 1 1 | 18 15 2 4 | 49 183 | (+) 35721 | 0.008040 |
| 2 1 1 1 | 18 15 2 4 | 49 183 | (-) 35721 | -0.010129 |
| 2 1 1 1 | 19 15 2 4 | 50 183 | (+) 35722 | -0.006700 |
| 2 1 1 1 | 19 15 2 4 | 50 183 | (-) 35722 | 0.008061 |
| 2 1 1 1 | 20 15 2 4 | 51 183 | (+) 35723 | -0.011492 |
| 2 1 1 1 | 20 15 2 4 | 51 183 | (-) 35723 | 0.014264 |
| 2 1 1 1 | 23 15 2 4 | 54 183 | (+) 35726 | -0.009615 |
| 2 1 1 1 | 23 15 2 4 | 54 183 | (-) 35726 | 0.011624 |
| 2 1 1 1 | 24 15 2 4 | 55 183 | (+) 35727 | -0.009319 |
| 2 1 1 1 | 24 15 2 4 | 55 183 | (-) 35727 | 0.011455 |
| 2 1 1 1 | 26 15 2 4 | 57 183 | (+) 35729 | -0.007868 |
| 2 1 1 1 | 26 15 2 4 | 57 183 | (-) 35729 | 0.009634 |
| 2 1 1 1 | 28 15 2 4 | 59 183 | (+) 35731 | -0.006050 |
| 2 1 1 1 | 28 15 2 4 | 59 183 | (-) 35731 | 0.007296 |
| 2 1 1 1 | 2 15 3 4 | 64 183 | (-) 35736 | 0.005122 |
| 2 1 1 1 | 30 17 3 4 | 92 185 | (-) 36156 | 0.005354 |
| 2 1 1 1 | 5 17 4 4 | 98 185 | (-) 36162 | -0.006050 |
| 2 1 1 1 | 2 18 1 4 | 2 186 | (-) 36262 | 0.008843 |
| 2 1 1 1 | 3 18 1 4 | 3 186 | (-) 36263 | -0.007772 |
| 2 1 1 1 | 4 18 1 4 | 4 186 | (-) 36264 | -0.013746 |
| 2 1 1 1 | 7 18 1 4 | 7 186 | (-) 36267 | -0.011466 |
| 2 1 1 1 | 8 18 1 4 | 8 186 | (-) 36268 | -0.012049 |
| 2 1 1 1 | 10 18 1 4 | 10 186 | (-) 36270 | -0.010034 |
| 2 1 1 1 | 12 18 1 4 | 12 186 | (-) 36272 | -0.007191 |
| 2 1 1 1 | 15 18 1 4 | 15 186 | (-) 36275 | -0.005217 |
| 2 1 1 1 | 17 18 1 4 | 17 186 | (-) 36277 | -0.005336 |
| 2 1 1 1 | 2 18 2 4 | 33 186 | (+) 36293 | -0.006287 |
| 2 1 1 1 | 2 18 2 4 | 33 186 | (-) 36293 | 0.008567 |
| 2 1 1 1 | 3 18 2 4 | 34 186 | (+) 36294 | 0.005152 |
| 2 1 1 1 | 3 18 2 4 | 34 186 | (-) 36294 | -0.006474 |
| 2 1 1 1 | 4 18 2 4 | 35 186 | (+) 36295 | 0.009435 |
| 2 1 1 1 | 4 18 2 4 | 35 186 | (-) 36295 | -0.012325 |
| 2 1 1 1 | 7 18 2 4 | 38 186 | (+) 36298 | 0.007385 |
| 2 1 1 1 | 7 18 2 4 | 38 186 | (-) 36298 | -0.009256 |
| 2 1 1 1 | 8 18 2 4 | 39 186 | (+) 36299 | 0.008166 |
| 2 1 1 1 | 8 18 2 4 | 39 186 | (-) 36299 | -0.010241 |
| 2 1 1 1 | 10 18 2 4 | 41 186 | (+) 36301 | 0.006432 |
| 2 1 1 1 | 10 18 2 4 | 41 186 | (-) 36301 | -0.008047 |
| 2 1 1 1 | 12 18 2 4 | 43 186 | (+) 36303 | 0.004729 |
| 2 1 1 1 | 12 18 2 4 | 43 186 | (-) 36303 | -0.005881 |
| 2 1 1 1 | 16 23 4 4 | 109 191 | (+) 37349 | 0.009454 |
| 2 1 1 1 | 18 23 4 4 | 111 191 | (+) 37351 | -0.006482 |
| 2 1 1 1 | 28 23 4 4 | 121 191 | (-) 37361 | -0.005135 |
| 2 1 1 1 | 3 24 1 4 | 3 192 | (-) 37439 | -0.005347 |
| 2 1 1 1 | 30 32 2 4 | 61 200 | (+) 39065 | 0.012501 |
| 2 1 1 1 | 1 32 3 4 | 63 200 | (+) 39067 | -0.009773 |
| 2 1 1 1 | 2 33 4 4 | 95 201 | (+) 39295 | 0.005223 |
| 2 1 1 1 | 26 39 4 4 | 119 207 | (+) 40495 | -0.007563 |
| 2 1 1 1 | 28 39 4 4 | 121 207 | (+) 40497 | 0.006156 |
| 2 1 1 1 | 8 54 2 4 | 39 222 | (+) 43355 | -0.005530 |
| 2 1 1 1 | 11 55 3 4 | 73 223 | (-) 43585 | -0.005290 |
| 1 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | -0.005805 |
| 1 1 2 1 | 7 25 1 3 | 131 137 | (-) 26787 | 0.005394 |
| 1 1 2 1 | 44 25 1 3 | 168 137 | (+) 26824 | 0.006604 |
| 1 1 2 1 | 44 25 1 3 | 168 137 | (-) 26824 | -0.005438 |
| 1 1 2 1 | 46 25 1 3 | 170 137 | (+) 26826 | -0.006281 |
| 1 1 2 1 | 46 25 1 3 | 170 137 | (-) 26826 | 0.006801 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | (+) 26829 | -0.005933 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | (-) 26829 | 0.006758 |
| 1 1 2 1 | 50 25 1 3 | 174 137 | (-) 26830 | 0.004912 |
| 1 1 2 1 | 52 25 1 3 | 176 137 | (-) 26832 | 0.005066 |
| 1 1 2 1 | 33 14 1 4 | 157 182 | (-) 35633 | -0.007428 |
| 1 1 2 1 | 35 14 1 4 | 159 182 | (-) 35635 | 0.009045 |
| 1 1 2 1 | 39 14 1 4 | 163 182 | (-) 35639 | 0.013328 |
| 1 1 2 1 | 45 14 1 4 | 169 182 | (-) 35645 | 0.015131 |
| 1 1 2 1 | 50 14 1 4 | 174 182 | (-) 35650 | -0.009044 |
| 1 1 2 1 | 53 14 1 4 | 177 182 | (-) 35653 | 0.008219 |
| 1 1 2 1 | 17 17 1 4 | 141 185 | (-) 36205 | 0.005821 |
| 1 1 2 1 | 19 17 1 4 | 143 185 | (-) 36207 | -0.007254 |
| 1 1 2 1 | 23 17 1 4 | 147 185 | (-) 36211 | -0.010771 |
| 1 1 2 1 | 29 17 1 4 | 153 185 | (-) 36217 | -0.012324 |
| 1 1 2 1 | 34 17 1 4 | 158 185 | (-) 36222 | 0.007523 |
| 1 1 2 1 | 37 17 1 4 | 161 185 | (-) 36225 | -0.006925 |
| 1 1 2 1 | 44 17 1 4 | 168 185 | (-) 36232 | 0.005196 |
| 1 1 2 1 | 44 23 1 4 | 168 191 | (-) 37408 | -0.005169 |
| 1 1 2 1 | 48 23 1 4 | 172 191 | (-) 37412 | -0.005015 |
| 4 1 3 1 | 2 14 1 4 | 182 182 | (-) 35658 | 0.005014 |
| 4 1 3 1 | 4 14 1 4 | 184 182 | (-) 35660 | -0.006361 |
| 4 1 3 1 | 13 43 1 4 | 193 211 | (+) 41353 | 0.007026 |
| 4 1 3 1 | 15 43 1 4 | 195 211 | (+) 41355 | -0.005880 |
| 1 3 2 3 | 53 20 1 1 | 177 275 | (-) 53881 | 0.005290 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9445
Printed all single excitations greater than 0.198602
Printed all double excitations greater than 0.004721
*******************************************************************************
--------------------------
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 0.2991605251 8.1405719888
2 0.3716011343 10.1117812389
3 0.3779127231 10.2835283068
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.533391949274318
@@ 3 2 -106.460951340048084
@@ 3 3 -106.454639751246219
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1406 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6356 %
Double Excitation Contribution : 4.3644 %
||T1||/||T2|| : 4.6811
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 | | 0.774623 |
| 3 1 | 2 4 | 95 | | -0.526608 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 24 25 4 3 | 117 137 | 26773 | -0.043164 |
| 3 1 1 1 | 30 25 4 3 | 123 137 | 26779 | -0.050886 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9390
Printed all single excitations greater than 0.195587
Printed all double excitations greater than 0.041782
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.1118 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6680 %
Double Excitation Contribution : 4.3320 %
||T1||/||T2|| : 4.6994
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 | | 0.544362 |
| 3 1 | 2 4 | 95 | | 0.702478 |
| 3 1 | 4 4 | 97 | | -0.285097 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 17 27 1 3 | 17 139 | 27065 | -0.045214 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9344
Printed all single excitations greater than 0.195620
Printed all double excitations greater than 0.041627
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.2835 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5265 %
Double Excitation Contribution : 4.4735 %
||T1||/||T2|| : 4.6210
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 | | 0.673464 |
| 1 3 | 3 1 | 143 | | -0.548487 |
| 1 3 | 7 1 | 147 | | -0.222932 |
| 3 1 | 2 4 | 95 | | 0.222256 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 30 25 4 3 | 123 137 | 26779 | -0.009250 |
| 3 1 1 1 | 5 27 1 3 | 5 139 | 27053 | 0.010493 |
| 3 1 1 1 | 7 27 1 3 | 7 139 | 27055 | -0.011261 |
| 3 1 1 1 | 11 27 1 3 | 11 139 | 27059 | -0.013525 |
| 3 1 1 1 | 17 27 1 3 | 17 139 | 27065 | -0.014588 |
| 3 1 1 1 | 2 27 3 3 | 64 139 | 27112 | -0.009941 |
| 3 1 1 1 | 5 27 3 3 | 67 139 | 27115 | -0.009041 |
| 3 1 1 1 | 31 27 3 3 | 93 139 | 27141 | 0.009445 |
| 3 1 1 1 | 2 27 4 3 | 95 139 | 27143 | -0.011531 |
| 3 1 1 1 | 5 27 4 3 | 98 139 | 27146 | -0.008978 |
| 3 1 1 1 | 6 27 4 3 | 99 139 | 27147 | -0.008500 |
| 3 1 1 1 | 30 48 4 3 | 123 160 | 31287 | 0.008712 |
| 3 1 1 1 | 6 26 2 4 | 37 194 | 37865 | 0.011928 |
| 3 1 1 1 | 8 26 2 4 | 39 194 | 37867 | -0.009729 |
| 3 1 1 1 | 2 38 1 4 | 2 206 | 40182 | 0.008514 |
| 3 1 1 1 | 29 38 1 4 | 29 206 | 40209 | 0.021049 |
| 3 1 1 1 | 30 38 1 4 | 30 206 | 40210 | -0.009089 |
| 3 1 1 1 | 31 38 1 4 | 31 206 | 40211 | -0.024723 |
| 3 1 1 1 | 4 38 2 4 | 35 206 | 40215 | -0.032027 |
| 3 1 1 1 | 10 38 2 4 | 41 206 | 40221 | -0.033976 |
| 3 1 1 1 | 13 38 2 4 | 44 206 | 40224 | 0.008926 |
| 3 1 1 1 | 15 38 2 4 | 46 206 | 40226 | 0.020277 |
| 3 1 1 1 | 18 38 2 4 | 49 206 | 40229 | -0.018378 |
| 3 1 1 1 | 23 38 2 4 | 54 206 | 40234 | -0.011229 |
| 3 1 1 1 | 25 38 2 4 | 56 206 | 40236 | 0.014263 |
| 3 1 1 1 | 30 38 2 4 | 61 206 | 40241 | -0.009551 |
| 3 1 1 1 | 23 38 3 4 | 85 206 | 40265 | -0.010238 |
| 3 1 1 1 | 24 38 3 4 | 86 206 | 40266 | 0.022454 |
| 3 1 1 1 | 25 38 3 4 | 87 206 | 40267 | -0.018004 |
| 3 1 1 1 | 26 38 3 4 | 88 206 | 40268 | -0.031701 |
| 3 1 1 1 | 29 38 3 4 | 91 206 | 40271 | -0.026014 |
| 3 1 1 1 | 30 38 3 4 | 92 206 | 40272 | -0.025495 |
| 3 1 1 1 | 1 38 4 4 | 94 206 | 40274 | -0.021541 |
| 3 1 1 1 | 3 38 4 4 | 96 206 | 40276 | -0.016333 |
| 3 1 1 1 | 6 38 4 4 | 99 206 | 40279 | -0.010505 |
| 3 1 1 1 | 8 38 4 4 | 101 206 | 40281 | -0.011492 |
| 3 1 1 1 | 23 38 4 4 | 116 206 | 40296 | -0.013017 |
| 3 1 1 1 | 24 38 4 4 | 117 206 | 40297 | 0.029517 |
| 3 1 1 1 | 25 38 4 4 | 118 206 | 40298 | -0.022817 |
| 3 1 1 1 | 26 38 4 4 | 119 206 | 40299 | -0.041136 |
| 3 1 1 1 | 29 38 4 4 | 122 206 | 40302 | -0.033403 |
| 3 1 1 1 | 30 38 4 4 | 123 206 | 40303 | -0.033149 |
| 3 1 1 1 | 13 41 1 4 | 13 209 | 40781 | -0.018090 |
| 3 1 1 1 | 15 41 1 4 | 15 209 | 40783 | 0.021352 |
| 3 1 1 1 | 19 41 1 4 | 19 209 | 40787 | 0.026061 |
| 3 1 1 1 | 25 41 1 4 | 25 209 | 40793 | 0.026702 |
| 3 1 1 1 | 30 41 1 4 | 30 209 | 40798 | -0.016271 |
| 3 1 1 1 | 2 41 2 4 | 33 209 | 40801 | 0.014936 |
| 3 1 1 1 | 7 41 2 4 | 38 209 | 40806 | 0.010103 |
| 3 1 1 1 | 9 41 2 4 | 40 209 | 40808 | -0.011265 |
| 3 1 1 1 | 8 41 3 4 | 70 209 | 40838 | -0.018248 |
| 3 1 1 1 | 9 41 3 4 | 71 209 | 40839 | 0.013924 |
| 3 1 1 1 | 10 41 3 4 | 72 209 | 40840 | 0.026391 |
| 3 1 1 1 | 13 41 3 4 | 75 209 | 40843 | 0.019964 |
| 3 1 1 1 | 14 41 3 4 | 76 209 | 40844 | 0.022024 |
| 3 1 1 1 | 16 41 3 4 | 78 209 | 40846 | 0.017371 |
| 3 1 1 1 | 18 41 3 4 | 80 209 | 40848 | 0.012697 |
| 3 1 1 1 | 21 41 3 4 | 83 209 | 40851 | 0.008774 |
| 3 1 1 1 | 23 41 3 4 | 85 209 | 40853 | 0.008973 |
| 3 1 1 1 | 7 41 4 4 | 100 209 | 40868 | 0.010826 |
| 3 1 1 1 | 8 41 4 4 | 101 209 | 40869 | -0.025265 |
| 3 1 1 1 | 9 41 4 4 | 102 209 | 40870 | 0.018215 |
| 3 1 1 1 | 10 41 4 4 | 103 209 | 40871 | 0.035230 |
| 3 1 1 1 | 13 41 4 4 | 106 209 | 40874 | 0.026385 |
| 3 1 1 1 | 14 41 4 4 | 107 209 | 40875 | 0.028779 |
| 3 1 1 1 | 16 41 4 4 | 109 209 | 40877 | 0.022948 |
| 3 1 1 1 | 18 41 4 4 | 111 209 | 40879 | 0.016515 |
| 3 1 1 1 | 21 41 4 4 | 114 209 | 40882 | 0.011395 |
| 3 1 1 1 | 23 41 4 4 | 116 209 | 40884 | 0.011955 |
| 3 1 1 1 | 9 47 2 4 | 40 215 | 41984 | 0.010359 |
| 3 1 1 1 | 13 47 2 4 | 44 215 | 41988 | 0.009154 |
| 3 1 1 1 | 7 47 3 4 | 69 215 | 42013 | -0.011774 |
| 3 1 1 1 | 9 47 3 4 | 71 215 | 42015 | 0.015639 |
| 3 1 1 1 | 12 47 3 4 | 74 215 | 42018 | 0.010262 |
| 3 1 1 1 | 13 47 3 4 | 75 215 | 42019 | 0.012666 |
| 3 1 1 1 | 15 47 3 4 | 77 215 | 42021 | 0.009124 |
| 3 1 1 1 | 24 50 2 4 | 55 218 | 42587 | -0.010034 |
| 3 1 1 1 | 28 50 2 4 | 59 218 | 42591 | -0.008646 |
| 4 1 2 1 | 1 38 1 4 | 125 206 | 40305 | -0.028071 |
| 4 1 2 1 | 3 38 1 4 | 127 206 | 40307 | -0.020768 |
| 4 1 2 1 | 6 38 1 4 | 130 206 | 40310 | -0.013739 |
| 4 1 2 1 | 7 38 1 4 | 131 206 | 40311 | 0.008588 |
| 4 1 2 1 | 8 38 1 4 | 132 206 | 40312 | -0.015102 |
| 1 1 3 1 | 36 37 1 4 | 176 205 | 40160 | 0.014367 |
| 1 1 3 1 | 42 37 1 4 | 182 205 | 40166 | -0.016281 |
| 1 1 3 1 | 51 37 1 4 | 191 205 | 40175 | -0.008678 |
| 1 1 3 1 | 52 37 1 4 | 192 205 | 40176 | -0.009538 |
| 1 1 3 1 | 53 37 1 4 | 193 205 | 40177 | -0.009088 |
| 1 1 3 1 | 20 40 1 4 | 160 208 | 40732 | -0.011569 |
| 1 1 3 1 | 26 40 1 4 | 166 208 | 40738 | 0.013152 |
| 1 1 3 1 | 6 45 1 4 | 146 213 | 41698 | -0.009179 |
| 1 1 3 1 | 10 45 1 4 | 150 213 | 41702 | -0.008601 |
| 1 1 3 1 | 35 45 1 4 | 175 213 | 41727 | 0.008758 |
| 1 1 3 1 | 37 45 1 4 | 177 213 | 41729 | -0.012941 |
| 1 1 3 1 | 41 45 1 4 | 181 213 | 41733 | -0.011271 |
| 1 1 3 1 | 37 46 1 4 | 177 214 | 41925 | -0.010177 |
| 1 1 3 1 | 39 46 1 4 | 179 214 | 41927 | 0.011281 |
| 1 1 3 1 | 43 46 1 4 | 183 214 | 41931 | 0.011241 |
| 1 1 3 1 | 49 46 1 4 | 189 214 | 41937 | 0.010002 |
| 1 2 3 2 | 1 22 1 1 | 141 246 | 48161 | 0.011928 |
| 1 2 3 2 | 3 22 1 1 | 143 246 | 48163 | -0.009729 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9408
Printed all single excitations greater than 0.195475
Printed all double excitations greater than 0.008460
*******************************************************************************
--------------------------
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 0.2969560512 8.0805852014
2 0.3699789125 10.0676383386
3 0.3723183554 10.1312978174
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.535596423215694
@@ 3 2 -106.462573561832826
@@ 3 3 -106.460234118965204
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0806 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5350 %
Double Excitation Contribution (+/-): 0.3798 % / 1.0852 %
||T1||/||T2|| : 8.2011
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 | | 0.770528 |
| 3 1 | 2 4 | 95 | | -0.546231 |
| 3 1 | 4 4 | 97 | | 0.214023 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.025331 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.198530
Printed all double excitations greater than 0.024208
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0676 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5149 %
Double Excitation Contribution (+/-): 0.3864 % / 1.0987 %
||T1||/||T2|| : 8.1447
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 | | -0.340541 |
| 1 3 | 3 1 | 143 | | 0.288540 |
| 3 1 | 1 4 | 94 | | 0.511588 |
| 3 1 | 2 4 | 95 | | 0.627601 |
| 3 1 | 4 4 | 97 | | -0.269319 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | -0.005853 |
| 3 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | -0.004966 |
| 3 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | 0.006648 |
| 3 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | -0.007625 |
| 3 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | 0.009061 |
| 3 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | 0.004966 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.014321 |
| 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.017286 |
| 3 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | 0.011304 |
| 3 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.008793 |
| 3 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | -0.006137 |
| 3 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | 0.007588 |
| 3 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | -0.010862 |
| 3 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | 0.011255 |
| 3 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.009746 |
| 3 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.011549 |
| 3 1 1 1 | 9 26 1 3 | 9 138 | (+) 26861 | -0.006855 |
| 3 1 1 1 | 9 26 1 3 | 9 138 | (-) 26861 | 0.008354 |
| 3 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | -0.007130 |
| 3 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | 0.008736 |
| 3 1 1 1 | 13 26 1 3 | 13 138 | (+) 26865 | -0.006121 |
| 3 1 1 1 | 13 26 1 3 | 13 138 | (-) 26865 | 0.007770 |
| 3 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | -0.010689 |
| 3 1 1 1 | 6 27 1 3 | 6 139 | (-) 27054 | 0.005474 |
| 3 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | 0.012214 |
| 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.017527 |
| 3 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | 0.020305 |
| 3 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | -0.005533 |
| 3 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | -0.011897 |
| 3 1 1 1 | 25 27 1 3 | 25 139 | (-) 27073 | 0.011273 |
| 3 1 1 1 | 28 27 1 3 | 28 139 | (-) 27076 | 0.005886 |
| 3 1 1 1 | 30 27 1 3 | 30 139 | (-) 27078 | 0.005999 |
| 3 1 1 1 | 1 27 2 3 | 32 139 | (-) 27080 | -0.009294 |
| 3 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | -0.010259 |
| 3 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | 0.008660 |
| 3 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | 0.014158 |
| 3 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | 0.012872 |
| 3 1 1 1 | 6 27 3 3 | 68 139 | (-) 27116 | 0.011073 |
| 3 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | 0.010300 |
| 3 1 1 1 | 10 27 3 3 | 72 139 | (-) 27120 | 0.008855 |
| 3 1 1 1 | 15 27 3 3 | 77 139 | (-) 27125 | 0.005314 |
| 3 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | 0.006163 |
| 3 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | -0.009347 |
| 3 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | -0.008668 |
| 3 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | 0.008918 |
| 3 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | -0.008472 |
| 3 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | 0.014180 |
| 3 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | -0.011032 |
| 3 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | 0.012909 |
| 3 1 1 1 | 6 27 4 3 | 99 139 | (+) 27147 | -0.008497 |
| 3 1 1 1 | 6 27 4 3 | 99 139 | (-) 27147 | 0.011259 |
| 3 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | -0.008442 |
| 3 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | 0.010361 |
| 3 1 1 1 | 10 27 4 3 | 103 139 | (+) 27151 | -0.007148 |
| 3 1 1 1 | 10 27 4 3 | 103 139 | (-) 27151 | 0.008921 |
| 3 1 1 1 | 15 27 4 3 | 108 139 | (-) 27156 | 0.005331 |
| 3 1 1 1 | 1 30 1 3 | 1 142 | (-) 27637 | -0.007864 |
| 3 1 1 1 | 17 30 2 3 | 48 142 | (-) 27684 | -0.006181 |
| 3 1 1 1 | 21 30 2 3 | 52 142 | (-) 27688 | -0.005270 |
| 3 1 1 1 | 17 30 3 3 | 79 142 | (-) 27715 | -0.006148 |
| 3 1 1 1 | 21 30 3 3 | 83 142 | (-) 27719 | -0.005636 |
| 3 1 1 1 | 31 38 1 4 | 31 206 | (-) 40211 | -0.006046 |
| 3 1 1 1 | 4 38 2 4 | 35 206 | (-) 40215 | -0.008086 |
| 3 1 1 1 | 10 38 2 4 | 41 206 | (-) 40221 | -0.008480 |
| 3 1 1 1 | 15 38 2 4 | 46 206 | (-) 40226 | 0.005065 |
| 3 1 1 1 | 24 38 3 4 | 86 206 | (-) 40266 | 0.005753 |
| 3 1 1 1 | 26 38 3 4 | 88 206 | (-) 40268 | -0.008105 |
| 3 1 1 1 | 29 38 3 4 | 91 206 | (-) 40271 | -0.006612 |
| 3 1 1 1 | 30 38 3 4 | 92 206 | (-) 40272 | -0.006511 |
| 3 1 1 1 | 1 38 4 4 | 94 206 | (-) 40274 | -0.005484 |
| 3 1 1 1 | 24 38 4 4 | 117 206 | (-) 40297 | 0.007204 |
| 3 1 1 1 | 25 38 4 4 | 118 206 | (-) 40298 | -0.005461 |
| 3 1 1 1 | 26 38 4 4 | 119 206 | (-) 40299 | -0.009858 |
| 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | -0.008238 |
| 3 1 1 1 | 30 38 4 4 | 123 206 | (-) 40303 | -0.008100 |
| 3 1 1 1 | 15 41 1 4 | 15 209 | (-) 40783 | 0.005502 |
| 3 1 1 1 | 19 41 1 4 | 19 209 | (-) 40787 | 0.006951 |
| 3 1 1 1 | 25 41 1 4 | 25 209 | (-) 40793 | 0.006886 |
| 3 1 1 1 | 8 41 3 4 | 70 209 | (-) 40838 | -0.004901 |
| 3 1 1 1 | 10 41 3 4 | 72 209 | (-) 40840 | 0.007052 |
| 3 1 1 1 | 13 41 3 4 | 75 209 | (-) 40843 | 0.005315 |
| 3 1 1 1 | 14 41 3 4 | 76 209 | (-) 40844 | 0.005857 |
| 3 1 1 1 | 8 41 4 4 | 101 209 | (-) 40869 | -0.006139 |
| 3 1 1 1 | 10 41 4 4 | 103 209 | (-) 40871 | 0.008352 |
| 3 1 1 1 | 13 41 4 4 | 106 209 | (-) 40874 | 0.006647 |
| 3 1 1 1 | 14 41 4 4 | 107 209 | (-) 40875 | 0.007062 |
| 3 1 1 1 | 16 41 4 4 | 109 209 | (-) 40877 | 0.005816 |
| 4 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | -0.005564 |
| 4 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | -0.010010 |
| 4 1 2 1 | 7 25 1 3 | 131 137 | (-) 26787 | 0.009298 |
| 4 1 2 1 | 10 25 1 3 | 134 137 | (-) 26790 | 0.005413 |
| 4 1 2 1 | 14 25 1 3 | 138 137 | (-) 26794 | -0.007838 |
| 4 1 2 1 | 1 38 1 4 | 125 206 | (-) 40305 | -0.006962 |
| 4 1 2 1 | 3 38 1 4 | 127 206 | (-) 40307 | -0.005138 |
| 4 1 2 1 | 5 55 1 4 | 129 223 | (+) 43641 | -0.007250 |
| 4 1 2 1 | 7 55 1 4 | 131 223 | (+) 43643 | 0.005918 |
| 1 1 3 1 | 28 25 1 3 | 168 137 | (-) 26824 | -0.008331 |
| 1 1 3 1 | 29 25 1 3 | 169 137 | (-) 26825 | 0.007665 |
| 1 1 3 1 | 30 25 1 3 | 170 137 | (-) 26826 | 0.011163 |
| 1 1 3 1 | 33 25 1 3 | 173 137 | (-) 26829 | 0.011517 |
| 1 1 3 1 | 34 25 1 3 | 174 137 | (-) 26830 | 0.008361 |
| 1 1 3 1 | 36 25 1 3 | 176 137 | (-) 26832 | 0.008722 |
| 1 1 3 1 | 38 25 1 3 | 178 137 | (-) 26834 | 0.007757 |
| 1 1 3 1 | 12 26 1 3 | 152 138 | (+) 27004 | 0.005071 |
| 1 1 3 1 | 12 26 1 3 | 152 138 | (-) 27004 | -0.006982 |
| 1 1 3 1 | 18 26 1 3 | 158 138 | (+) 27010 | -0.005870 |
| 1 1 3 1 | 18 26 1 3 | 158 138 | (-) 27010 | 0.007928 |
| 1 1 3 1 | 45 29 1 3 | 185 141 | (-) 27625 | 0.005211 |
| 1 1 3 1 | 47 29 1 3 | 187 141 | (-) 27627 | -0.005727 |
| 1 1 3 1 | 51 29 1 3 | 191 141 | (-) 27631 | -0.007213 |
| 1 1 3 1 | 37 46 1 4 | 177 214 | (+) 41925 | -0.005385 |
| 4 2 1 1 | 7 8 3 4 | 39 101 | (+) 68695 | -0.007193 |
| 4 2 1 1 | 8 8 3 4 | 40 101 | (+) 68696 | 0.006677 |
| 4 2 1 1 | 9 8 3 4 | 41 101 | (+) 68697 | 0.009339 |
| 4 2 1 1 | 12 8 3 4 | 44 101 | (+) 68700 | 0.009805 |
| 4 2 1 1 | 13 8 3 4 | 45 101 | (+) 68701 | 0.006600 |
| 4 2 1 1 | 15 8 3 4 | 47 101 | (+) 68703 | 0.007143 |
| 4 2 1 1 | 1 8 4 4 | 49 101 | (+) 68705 | 0.006173 |
| 2 2 3 1 | 14 9 1 4 | 109 102 | (+) 68891 | -0.008646 |
| 2 2 3 1 | 15 9 1 4 | 110 102 | (+) 68892 | 0.007373 |
| 2 2 3 1 | 16 9 1 4 | 111 102 | (+) 68893 | 0.011741 |
| 2 2 3 1 | 19 9 1 4 | 114 102 | (+) 68896 | 0.010659 |
| 2 2 3 1 | 20 9 1 4 | 115 102 | (+) 68897 | 0.008966 |
| 2 2 3 1 | 22 9 1 4 | 117 102 | (+) 68899 | 0.008347 |
| 2 2 3 1 | 24 9 1 4 | 119 102 | (+) 68901 | 0.006892 |
| 2 2 3 1 | 30 12 1 4 | 125 105 | (+) 69285 | -0.004936 |
| 4 1 1 2 | 7 30 4 1 | 55 154 | (+) 75389 | -0.006513 |
| 4 1 1 2 | 9 30 4 1 | 57 154 | (+) 75391 | 0.005378 |
| 4 1 1 2 | 13 35 1 1 | 13 159 | (+) 75977 | -0.005461 |
| 3 1 2 2 | 19 36 1 1 | 83 160 | (+) 76173 | -0.005281 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.198509
Printed all double excitations greater than 0.004875
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.1313 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6068 %
Double Excitation Contribution (+/-): 0.3567 % / 1.0365 %
||T1||/||T2|| : 8.4128
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 | | 0.597789 |
| 1 3 | 3 1 | 143 | | -0.501397 |
| 1 3 | 7 1 | 147 | | -0.221979 |
| 3 1 | 1 4 | 94 | | 0.296222 |
| 3 1 | 2 4 | 95 | | 0.371228 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | -0.005333 |
| 3 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | 0.006050 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.008664 |
| 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.010045 |
| 3 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | 0.006604 |
| 3 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.005438 |
| 3 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | -0.006281 |
| 3 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | 0.006801 |
| 3 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.005933 |
| 3 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.006758 |
| 3 1 1 1 | 9 26 1 3 | 9 138 | (-) 26861 | 0.004912 |
| 3 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | 0.005066 |
| 3 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | 0.005446 |
| 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.009547 |
| 3 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | 0.011926 |
| 3 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | -0.007011 |
| 3 1 1 1 | 25 27 1 3 | 25 139 | (-) 27073 | 0.006645 |
| 3 1 1 1 | 1 27 2 3 | 32 139 | (-) 27080 | -0.005406 |
| 3 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | -0.006102 |
| 3 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | 0.005147 |
| 3 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | 0.008433 |
| 3 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | 0.007627 |
| 3 1 1 1 | 6 27 3 3 | 68 139 | (-) 27116 | 0.006631 |
| 3 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | 0.006107 |
| 3 1 1 1 | 10 27 3 3 | 72 139 | (-) 27120 | 0.005224 |
| 3 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | -0.004773 |
| 3 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | 0.005200 |
| 3 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | -0.005005 |
| 3 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | 0.007678 |
| 3 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | -0.006002 |
| 3 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | 0.007656 |
| 3 1 1 1 | 6 27 4 3 | 99 139 | (+) 27147 | -0.005237 |
| 3 1 1 1 | 6 27 4 3 | 99 139 | (-) 27147 | 0.006436 |
| 3 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | -0.005170 |
| 3 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | 0.006185 |
| 3 1 1 1 | 10 27 4 3 | 103 139 | (-) 27151 | 0.005215 |
| 3 1 1 1 | 6 26 2 4 | 37 194 | (-) 37865 | 0.005290 |
| 3 1 1 1 | 29 38 1 4 | 29 206 | (-) 40209 | -0.007428 |
| 3 1 1 1 | 31 38 1 4 | 31 206 | (-) 40211 | 0.009045 |
| 3 1 1 1 | 4 38 2 4 | 35 206 | (-) 40215 | 0.013328 |
| 3 1 1 1 | 10 38 2 4 | 41 206 | (-) 40221 | 0.015131 |
| 3 1 1 1 | 15 38 2 4 | 46 206 | (-) 40226 | -0.009044 |
| 3 1 1 1 | 18 38 2 4 | 49 206 | (-) 40229 | 0.008219 |
| 3 1 1 1 | 23 38 2 4 | 54 206 | (-) 40234 | 0.005014 |
| 3 1 1 1 | 25 38 2 4 | 56 206 | (-) 40236 | -0.006361 |
| 3 1 1 1 | 24 38 3 4 | 86 206 | (-) 40266 | -0.010129 |
| 3 1 1 1 | 25 38 3 4 | 87 206 | (-) 40267 | 0.008061 |
| 3 1 1 1 | 26 38 3 4 | 88 206 | (-) 40268 | 0.014264 |
| 3 1 1 1 | 29 38 3 4 | 91 206 | (-) 40271 | 0.011624 |
| 3 1 1 1 | 30 38 3 4 | 92 206 | (-) 40272 | 0.011455 |
| 3 1 1 1 | 1 38 4 4 | 94 206 | (-) 40274 | 0.009634 |
| 3 1 1 1 | 3 38 4 4 | 96 206 | (-) 40276 | 0.007296 |
| 3 1 1 1 | 8 38 4 4 | 101 206 | (-) 40281 | 0.005122 |
| 3 1 1 1 | 23 38 4 4 | 116 206 | (-) 40296 | 0.005525 |
| 3 1 1 1 | 24 38 4 4 | 117 206 | (-) 40297 | -0.011200 |
| 3 1 1 1 | 25 38 4 4 | 118 206 | (-) 40298 | 0.009732 |
| 3 1 1 1 | 26 38 4 4 | 119 206 | (-) 40299 | 0.016680 |
| 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | 0.014404 |
| 3 1 1 1 | 30 38 4 4 | 123 206 | (-) 40303 | 0.014017 |
| 3 1 1 1 | 13 41 1 4 | 13 209 | (-) 40781 | 0.005821 |
| 3 1 1 1 | 15 41 1 4 | 15 209 | (-) 40783 | -0.007254 |
| 3 1 1 1 | 19 41 1 4 | 19 209 | (-) 40787 | -0.010771 |
| 3 1 1 1 | 25 41 1 4 | 25 209 | (-) 40793 | -0.012324 |
| 3 1 1 1 | 30 41 1 4 | 30 209 | (-) 40798 | 0.007523 |
| 3 1 1 1 | 2 41 2 4 | 33 209 | (-) 40801 | -0.006925 |
| 3 1 1 1 | 9 41 2 4 | 40 209 | (-) 40808 | 0.005196 |
| 3 1 1 1 | 8 41 3 4 | 70 209 | (-) 40838 | 0.008567 |
| 3 1 1 1 | 9 41 3 4 | 71 209 | (-) 40839 | -0.006474 |
| 3 1 1 1 | 10 41 3 4 | 72 209 | (-) 40840 | -0.012325 |
| 3 1 1 1 | 13 41 3 4 | 75 209 | (-) 40843 | -0.009256 |
| 3 1 1 1 | 14 41 3 4 | 76 209 | (-) 40844 | -0.010241 |
| 3 1 1 1 | 16 41 3 4 | 78 209 | (-) 40846 | -0.008047 |
| 3 1 1 1 | 18 41 3 4 | 80 209 | (-) 40848 | -0.005881 |
| 3 1 1 1 | 8 41 4 4 | 101 209 | (-) 40869 | 0.008843 |
| 3 1 1 1 | 9 41 4 4 | 102 209 | (-) 40870 | -0.007772 |
| 3 1 1 1 | 10 41 4 4 | 103 209 | (-) 40871 | -0.013746 |
| 3 1 1 1 | 13 41 4 4 | 106 209 | (-) 40874 | -0.011466 |
| 3 1 1 1 | 14 41 4 4 | 107 209 | (-) 40875 | -0.012049 |
| 3 1 1 1 | 16 41 4 4 | 109 209 | (-) 40877 | -0.010034 |
| 3 1 1 1 | 18 41 4 4 | 111 209 | (-) 40879 | -0.007191 |
| 3 1 1 1 | 21 41 4 4 | 114 209 | (-) 40882 | -0.005217 |
| 3 1 1 1 | 23 41 4 4 | 116 209 | (-) 40884 | -0.005336 |
| 3 1 1 1 | 9 47 2 4 | 40 215 | (-) 41984 | -0.005347 |
| 3 1 1 1 | 9 47 3 4 | 71 215 | (-) 42015 | -0.005169 |
| 3 1 1 1 | 13 47 3 4 | 75 215 | (-) 42019 | -0.005015 |
| 4 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | -0.005805 |
| 4 1 2 1 | 7 25 1 3 | 131 137 | (-) 26787 | 0.005394 |
| 4 1 2 1 | 1 38 1 4 | 125 206 | (-) 40305 | 0.012162 |
| 4 1 2 1 | 3 38 1 4 | 127 206 | (-) 40307 | 0.008977 |
| 4 1 2 1 | 6 38 1 4 | 130 206 | (-) 40310 | 0.006104 |
| 4 1 2 1 | 8 38 1 4 | 132 206 | (-) 40312 | 0.006613 |
| 4 1 2 1 | 5 55 1 4 | 129 223 | (+) 43641 | 0.012501 |
| 4 1 2 1 | 7 55 1 4 | 131 223 | (+) 43643 | -0.009773 |
| 1 1 3 1 | 28 25 1 3 | 168 137 | (-) 26824 | -0.004809 |
| 1 1 3 1 | 30 25 1 3 | 170 137 | (-) 26826 | 0.006433 |
| 1 1 3 1 | 33 25 1 3 | 173 137 | (-) 26829 | 0.006666 |
| 1 1 3 1 | 34 25 1 3 | 174 137 | (-) 26830 | 0.004796 |
| 1 1 3 1 | 36 25 1 3 | 176 137 | (-) 26832 | 0.005043 |
| 1 1 3 1 | 36 37 1 4 | 176 205 | (-) 40160 | -0.006409 |
| 1 1 3 1 | 42 37 1 4 | 182 205 | (-) 40166 | 0.007245 |
| 1 1 3 1 | 20 40 1 4 | 160 208 | (-) 40732 | 0.005354 |
| 1 1 3 1 | 26 40 1 4 | 166 208 | (-) 40738 | -0.006050 |
| 1 1 3 1 | 37 46 1 4 | 177 214 | (+) 41925 | 0.009454 |
| 1 1 3 1 | 39 46 1 4 | 179 214 | (+) 41927 | -0.006482 |
| 1 1 3 1 | 49 46 1 4 | 189 214 | (-) 41937 | -0.005135 |
| 1 1 3 1 | 23 56 1 4 | 163 224 | (+) 43871 | 0.005223 |
| 3 2 1 2 | 3 11 3 1 | 65 235 | (+) 45929 | 0.007026 |
| 3 2 1 2 | 5 11 3 1 | 67 235 | (+) 45931 | -0.005880 |
| 3 2 1 2 | 14 21 4 1 | 107 245 | (+) 47931 | -0.005530 |
| 1 2 3 2 | 47 6 1 1 | 187 230 | (+) 45071 | -0.007563 |
| 1 2 3 2 | 49 6 1 1 | 189 230 | (+) 45073 | 0.006156 |
| 1 2 3 2 | 1 22 1 1 | 141 246 | (-) 48161 | 0.005290 |
| 4 2 1 1 | 9 8 3 4 | 41 101 | (+) 68697 | 0.005373 |
| 4 2 1 1 | 12 8 3 4 | 44 101 | (+) 68700 | 0.005656 |
| 2 2 3 1 | 14 9 1 4 | 109 102 | (+) 68891 | -0.005174 |
| 2 2 3 1 | 16 9 1 4 | 111 102 | (+) 68893 | 0.007023 |
| 2 2 3 1 | 19 9 1 4 | 114 102 | (+) 68896 | 0.006357 |
| 2 2 3 1 | 20 9 1 4 | 115 102 | (+) 68897 | 0.005371 |
| 2 2 3 1 | 22 9 1 4 | 117 102 | (+) 68899 | 0.004984 |
| 4 1 1 2 | 9 27 3 1 | 41 151 | (+) 74997 | -0.008040 |
| 4 1 1 2 | 11 27 3 1 | 43 151 | (+) 74999 | 0.006287 |
| 4 1 1 2 | 7 30 4 1 | 55 154 | (+) 75389 | 0.011492 |
| 4 1 1 2 | 9 30 4 1 | 57 154 | (+) 75391 | -0.009435 |
| 4 1 1 2 | 13 35 1 1 | 13 159 | (+) 75977 | 0.009615 |
| 4 1 1 2 | 15 35 1 1 | 15 159 | (+) 75979 | -0.007385 |
| 3 1 2 2 | 19 36 1 1 | 83 160 | (+) 76173 | 0.009319 |
| 3 1 2 2 | 21 36 1 1 | 85 160 | (+) 76175 | -0.008166 |
| 2 1 3 2 | 16 28 1 1 | 111 152 | (+) 75193 | 0.006700 |
| 2 1 3 2 | 18 28 1 1 | 113 152 | (+) 75195 | -0.005152 |
| 2 1 3 2 | 2 39 1 1 | 97 163 | (+) 76565 | 0.007868 |
| 2 1 3 2 | 4 39 1 1 | 99 163 | (+) 76567 | -0.006432 |
| 2 1 3 2 | 16 42 1 1 | 111 166 | (+) 76957 | 0.006050 |
| 2 1 3 2 | 18 42 1 1 | 113 166 | (+) 76959 | -0.004729 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9445
Printed all single excitations greater than 0.198602
Printed all double excitations greater than 0.004721
*******************************************************************************
--------------------------
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 0.4035759692 10.9818607552
2 0.4515461607 12.2871960676
3 0.4531043618 12.3295968748
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.428976505192097
@@ 4 2 -106.381006313660549
@@ 4 3 -106.379448112619585
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9819 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6118 %
Double Excitation Contribution : 4.3882 %
||T1||/||T2|| : 4.6678
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 49 | | 0.961488 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 55 3 2 | 43 111 | 52319 | -0.052810 |
| 4 1 1 1 | 1 55 4 2 | 49 111 | 52325 | -0.062695 |
| 4 1 1 1 | 1 56 1 2 | 1 112 | 52403 | -0.043168 |
| 2 1 3 1 | 1 55 1 2 | 96 111 | 52372 | -0.043168 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.195563
Printed all double excitations greater than 0.041896
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.2872 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7472 %
Double Excitation Contribution : 4.2528 %
||T1||/||T2|| : 4.7449
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 | | 0.549365 |
| 2 3 | 2 1 | 97 | | -0.369722 |
| 3 2 | 1 1 | 65 | | 0.549365 |
| 3 2 | 2 1 | 66 | | -0.369722 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 13 1 1 3 | 153 63 | 12305 | -0.009746 |
| 1 2 3 1 | 49 1 1 3 | 189 63 | 12341 | 0.009677 |
| 3 1 1 2 | 1 9 3 1 | 63 133 | 25935 | 0.009677 |
| 3 1 1 2 | 1 45 3 1 | 63 169 | 32991 | 0.009746 |
| 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | 0.011753 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | -0.013271 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.011091 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.022725 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.019110 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | -0.031267 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.028045 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | -0.024742 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.022594 |
| 4 1 1 1 | 2 36 2 3 | 18 148 | 56956 | -0.017221 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.010854 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.012558 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.009604 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.019052 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.015945 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | -0.025363 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.022859 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | -0.019323 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.017774 |
| 4 1 1 1 | 1 36 4 3 | 49 148 | 56987 | -0.014042 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | -0.008255 |
| 4 1 1 1 | 6 36 4 3 | 54 148 | 56992 | -0.009722 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | -0.010616 |
| 4 1 1 1 | 5 38 1 3 | 5 150 | 57195 | 0.009842 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.008739 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.016355 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.012673 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.021904 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.017916 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | 0.017552 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.014877 |
| 4 1 1 1 | 4 38 4 3 | 52 150 | 57242 | 0.010946 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.025347 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | -0.028463 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | 0.009026 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.016533 |
| 4 1 1 1 | 1 50 2 4 | 17 218 | 65775 | -0.014867 |
| 4 1 1 1 | 8 50 2 4 | 24 218 | 65782 | 0.011918 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.009604 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.019052 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.015945 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | -0.025363 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.022859 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | -0.019323 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.017774 |
| 4 1 1 1 | 16 50 4 4 | 64 218 | 65822 | -0.014042 |
| 4 1 1 1 | 15 52 2 4 | 31 220 | 66041 | -0.010113 |
| 4 1 1 1 | 1 52 3 4 | 33 220 | 66043 | 0.012153 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | 0.016617 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | 0.018070 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | -0.010616 |
| 4 1 1 1 | 3 52 4 4 | 51 220 | 66061 | 0.009842 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | 0.014877 |
| 4 1 1 1 | 3 53 1 4 | 3 221 | 66139 | 0.010946 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | 56889 | 0.014869 |
| 3 1 2 1 | 15 35 1 3 | 79 147 | 56891 | -0.017482 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.025347 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | -0.028463 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.009026 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.016533 |
| 3 1 2 1 | 4 37 1 3 | 68 149 | 57132 | 0.008748 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.014317 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.010634 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.018419 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.014503 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | 57269 | 0.014288 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.011809 |
| 3 1 2 1 | 19 38 1 3 | 83 150 | 57273 | 0.008925 |
| 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | 0.011753 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | -0.013271 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | -0.008255 |
| 3 1 2 1 | 5 50 1 4 | 69 218 | 65827 | -0.009722 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.011091 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.022725 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.019110 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | -0.031267 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.028045 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | -0.024742 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.022594 |
| 3 1 2 1 | 31 50 1 4 | 95 218 | 65853 | -0.017221 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.014317 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | 0.010634 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.018419 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.014503 |
| 3 1 2 1 | 30 52 1 4 | 94 220 | 66104 | 0.014288 |
| 2 1 3 1 | 2 35 1 3 | 97 147 | 56909 | -0.014867 |
| 2 1 3 1 | 9 35 1 3 | 104 147 | 56916 | 0.011918 |
| 2 1 3 1 | 16 37 1 3 | 111 149 | 57175 | -0.010113 |
| 2 1 3 1 | 18 37 1 3 | 113 149 | 57177 | 0.012153 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | 0.016617 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | 0.018070 |
| 2 1 3 1 | 17 42 1 3 | 112 154 | 57806 | -0.008551 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | 65755 | 0.014869 |
| 2 1 3 1 | 30 49 1 4 | 125 217 | 65757 | -0.017482 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | -0.010854 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.012558 |
| 2 1 3 1 | 19 51 1 4 | 114 219 | 65998 | 0.008748 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | 0.011809 |
| 2 1 3 1 | 3 52 1 4 | 98 220 | 66108 | 0.008925 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | 0.008739 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.016355 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | 0.012673 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.021904 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.017916 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | 0.017552 |
| 4 2 1 2 | 15 1 4 1 | 63 225 | 66703 | -0.008551 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9524
Printed all single excitations greater than 0.195701
Printed all double excitations greater than 0.008249
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.3296 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9016 %
Double Excitation Contribution : 4.0984 %
||T1||/||T2|| : 4.8374
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 | | -0.552858 |
| 2 3 | 2 1 | 97 | | 0.366767 |
| 3 2 | 1 1 | 65 | | 0.552858 |
| 3 2 | 2 1 | 66 | | -0.366767 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 13 1 1 3 | 153 63 | 12305 | -0.009826 |
| 1 2 3 1 | 49 1 1 3 | 189 63 | 12341 | 0.009826 |
| 3 1 1 2 | 1 9 3 1 | 63 133 | 25935 | -0.009826 |
| 3 1 1 2 | 1 45 3 1 | 63 169 | 32991 | -0.009826 |
| 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | 0.011798 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | -0.013339 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.009531 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.021748 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.018789 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | -0.031008 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.028052 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | -0.024721 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.022643 |
| 4 1 1 1 | 2 36 2 3 | 18 148 | 56956 | -0.017263 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.010881 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.012602 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.009531 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.018981 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.015932 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | -0.025405 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.022961 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | -0.019433 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.017894 |
| 4 1 1 1 | 1 36 4 3 | 49 148 | 56987 | -0.014144 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | -0.008332 |
| 4 1 1 1 | 6 36 4 3 | 54 148 | 56992 | -0.009802 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | -0.010534 |
| 4 1 1 1 | 5 38 1 3 | 5 150 | 57195 | 0.009761 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.013767 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.011566 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.020776 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.017396 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | 0.017071 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.014571 |
| 4 1 1 1 | 4 38 4 3 | 52 150 | 57242 | 0.010722 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.025528 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | 0.028648 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.009090 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | -0.016639 |
| 4 1 1 1 | 1 50 2 4 | 17 218 | 65775 | 0.014956 |
| 4 1 1 1 | 8 50 2 4 | 24 218 | 65782 | -0.011989 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | 0.009531 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | -0.018981 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.015932 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.025405 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.022961 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | 0.019433 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | 0.017894 |
| 4 1 1 1 | 16 50 4 4 | 64 218 | 65822 | 0.014144 |
| 4 1 1 1 | 15 52 2 4 | 31 220 | 66041 | 0.010089 |
| 4 1 1 1 | 1 52 3 4 | 33 220 | 66043 | -0.012129 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | -0.016538 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | -0.017935 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | 0.010534 |
| 4 1 1 1 | 3 52 4 4 | 51 220 | 66061 | -0.009761 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.014571 |
| 4 1 1 1 | 3 53 1 4 | 3 221 | 66139 | -0.010722 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | 56889 | 0.014983 |
| 3 1 2 1 | 15 35 1 3 | 79 147 | 56891 | -0.017617 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.025528 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | -0.028648 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.009090 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.016639 |
| 3 1 2 1 | 4 37 1 3 | 68 149 | 57132 | 0.008645 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.013767 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.010348 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.017967 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.014319 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | 57269 | 0.014148 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.011734 |
| 3 1 2 1 | 19 38 1 3 | 83 150 | 57273 | 0.008903 |
| 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | -0.011798 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | 0.013339 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | 0.008332 |
| 3 1 2 1 | 5 50 1 4 | 69 218 | 65827 | 0.009802 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | 0.009531 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | -0.021748 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.018789 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.031008 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.028052 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | 0.024721 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | 0.022643 |
| 3 1 2 1 | 31 50 1 4 | 95 218 | 65853 | 0.017263 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | 0.013767 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.010348 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.017967 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.014319 |
| 3 1 2 1 | 30 52 1 4 | 94 220 | 66104 | -0.014148 |
| 2 1 3 1 | 2 35 1 3 | 97 147 | 56909 | -0.014956 |
| 2 1 3 1 | 9 35 1 3 | 104 147 | 56916 | 0.011989 |
| 2 1 3 1 | 16 37 1 3 | 111 149 | 57175 | -0.010089 |
| 2 1 3 1 | 18 37 1 3 | 113 149 | 57177 | 0.012129 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | 0.016538 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | 0.017935 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | 65755 | -0.014983 |
| 2 1 3 1 | 30 49 1 4 | 125 217 | 65757 | 0.017617 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.010881 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | 0.012602 |
| 2 1 3 1 | 19 51 1 4 | 114 219 | 65998 | -0.008645 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.011734 |
| 2 1 3 1 | 3 52 1 4 | 98 220 | 66108 | -0.008903 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | 0.013767 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.011566 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.020776 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.017396 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | -0.017071 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9537
Printed all single excitations greater than 0.195859
Printed all double excitations greater than 0.008098
*******************************************************************************
--------------------------
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 0.4037277116 10.9859898775
2 0.4479326356 12.1888670486
3 0.4526569107 12.3174211120
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.428824762735630
@@ 4 2 -106.384619838730828
@@ 4 3 -106.379895563681799
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9860 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4582 %
Double Excitation Contribution (+/-): 0.4189 % / 1.1230 %
||T1||/||T2|| : 7.9911
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 49 | | 0.975857 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 55 3 2 | 43 111 | (-) 52319 | 0.026760 |
| 4 1 1 1 | 1 55 4 2 | 49 111 | (-) 52325 | 0.031778 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.198452
Printed all double excitations greater than 0.024834
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1889 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6166 %
Double Excitation Contribution (+/-): 0.3684 % / 1.0150 %
||T1||/||T2|| : 8.4430
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 | | 0.538833 |
| 2 3 | 2 1 | 97 | | -0.387783 |
| 3 2 | 1 1 | 65 | | 0.538833 |
| 3 2 | 2 1 | 66 | | -0.387783 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 13 1 1 3 | 153 63 | (-) 12305 | 0.004722 |
| 1 2 3 1 | 49 1 1 3 | 189 63 | (-) 12341 | -0.004783 |
| 3 1 1 2 | 1 9 3 1 | 63 133 | (-) 25935 | 0.004783 |
| 3 1 1 2 | 1 45 3 1 | 63 169 | (-) 32991 | 0.004722 |
| 4 1 1 1 | 12 35 2 3 | 28 147 | (-) 56840 | -0.005754 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | (+) 56846 | -0.004719 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | 0.006503 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.010512 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.009102 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | 0.015076 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.013663 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | 0.012077 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.011063 |
| 4 1 1 1 | 2 36 2 3 | 18 148 | (-) 56956 | 0.008438 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | 0.005331 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | (-) 56961 | 0.006162 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.005200 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.008587 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.005724 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.007499 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | -0.009592 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | 0.012129 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.009343 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.011096 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | (+) 56983 | -0.007682 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | 0.009398 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.007249 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.008684 |
| 4 1 1 1 | 1 36 4 3 | 49 148 | (+) 56987 | -0.005879 |
| 4 1 1 1 | 1 36 4 3 | 49 148 | (-) 56987 | 0.006869 |
| 4 1 1 1 | 6 36 4 3 | 54 148 | (-) 56992 | 0.004762 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | -0.004779 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | 0.005589 |
| 4 1 1 1 | 5 38 1 3 | 5 150 | (-) 57195 | -0.005184 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.007098 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.006058 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.010850 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.009224 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | -0.009041 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.007768 |
| 4 1 1 1 | 4 38 4 3 | 52 150 | (-) 57242 | -0.005747 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | -0.010843 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | 0.012472 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | -0.012088 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | 0.013974 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.006928 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.008111 |
| 4 1 1 1 | 1 50 2 4 | 17 218 | (+) 65775 | -0.006285 |
| 4 1 1 1 | 1 50 2 4 | 17 218 | (-) 65775 | 0.007298 |
| 4 1 1 1 | 8 50 2 4 | 24 218 | (+) 65782 | 0.005077 |
| 4 1 1 1 | 8 50 2 4 | 24 218 | (-) 65782 | -0.005844 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.008587 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.007499 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.012129 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.011096 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | 0.009398 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.008684 |
| 4 1 1 1 | 16 50 4 4 | 64 218 | (-) 65822 | 0.006869 |
| 4 1 1 1 | 15 52 2 4 | 31 220 | (-) 66041 | 0.005428 |
| 4 1 1 1 | 1 52 3 4 | 33 220 | (+) 66043 | 0.005392 |
| 4 1 1 1 | 1 52 3 4 | 33 220 | (-) 66043 | -0.006502 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | 0.007541 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | -0.008816 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | 0.008180 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | -0.009535 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | -0.004779 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | 0.005589 |
| 4 1 1 1 | 3 52 4 4 | 51 220 | (-) 66061 | -0.005184 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | -0.007768 |
| 4 1 1 1 | 3 53 1 4 | 3 221 | (-) 66139 | -0.005747 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | (+) 56889 | 0.006344 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | (-) 56889 | -0.007354 |
| 3 1 2 1 | 15 35 1 3 | 79 147 | (+) 56891 | -0.007466 |
| 3 1 2 1 | 15 35 1 3 | 79 147 | (-) 56891 | 0.008637 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.010843 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.012472 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | -0.012088 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.013974 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.006928 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.008111 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.005728 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.004847 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | 0.005786 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.008903 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.005923 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.007368 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | (+) 57269 | 0.005775 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | (-) 57269 | -0.007280 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | 0.005084 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | -0.006118 |
| 3 1 2 1 | 10 49 1 4 | 74 217 | (-) 65706 | -0.005754 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | (+) 65712 | -0.004719 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | 0.006503 |
| 3 1 2 1 | 5 50 1 4 | 69 218 | (-) 65827 | 0.004762 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.010512 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.009102 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.015076 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.013663 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | 0.012077 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.011063 |
| 3 1 2 1 | 31 50 1 4 | 95 218 | (-) 65853 | 0.008438 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.005200 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.005728 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | -0.004847 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.008903 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.007368 |
| 3 1 2 1 | 30 52 1 4 | 94 220 | (-) 66104 | -0.007280 |
| 2 1 3 1 | 2 35 1 3 | 97 147 | (+) 56909 | -0.006285 |
| 2 1 3 1 | 2 35 1 3 | 97 147 | (-) 56909 | 0.007298 |
| 2 1 3 1 | 9 35 1 3 | 104 147 | (+) 56916 | 0.005077 |
| 2 1 3 1 | 9 35 1 3 | 104 147 | (-) 56916 | -0.005844 |
| 2 1 3 1 | 16 37 1 3 | 111 149 | (-) 57175 | 0.005428 |
| 2 1 3 1 | 18 37 1 3 | 113 149 | (+) 57177 | 0.005392 |
| 2 1 3 1 | 18 37 1 3 | 113 149 | (-) 57177 | -0.006502 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | 0.007541 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | -0.008816 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | 0.008180 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | -0.009535 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | (+) 65755 | 0.006344 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | (-) 65755 | -0.007354 |
| 2 1 3 1 | 30 49 1 4 | 125 217 | (+) 65757 | -0.007466 |
| 2 1 3 1 | 30 49 1 4 | 125 217 | (-) 65757 | 0.008637 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | 0.005331 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | (-) 65858 | 0.006162 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | -0.006118 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.007098 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | -0.006058 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.010850 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.009224 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | -0.009041 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.005724 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.009592 |
| 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | -0.005786 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.009343 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.005923 |
| 4 2 1 2 | 7 10 3 1 | 39 234 | (+) 67813 | 0.007682 |
| 4 2 1 2 | 8 10 3 1 | 40 234 | (+) 67814 | -0.005775 |
| 4 2 1 2 | 1 19 4 1 | 49 243 | (+) 68957 | 0.005879 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.007249 |
| 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | -0.005084 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9438
Printed all single excitations greater than 0.198612
Printed all double excitations greater than 0.004705
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.3174 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5573 %
Double Excitation Contribution (+/-): 0.3809 % / 1.0618 %
||T1||/||T2|| : 8.2652
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 | | -0.558507 |
| 2 3 | 2 1 | 97 | | 0.373418 |
| 3 2 | 1 1 | 65 | | 0.558507 |
| 3 2 | 2 1 | 66 | | -0.373418 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 13 1 1 3 | 153 63 | (-) 12305 | 0.004917 |
| 1 2 3 1 | 49 1 1 3 | 189 63 | (-) 12341 | -0.004917 |
| 3 1 1 2 | 1 9 3 1 | 63 133 | (-) 25935 | -0.004917 |
| 3 1 1 2 | 1 45 3 1 | 63 169 | (-) 32991 | -0.004917 |
| 4 1 1 1 | 12 35 2 3 | 28 147 | (-) 56840 | -0.005974 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | (+) 56846 | -0.004894 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | 0.006742 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.005582 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.011475 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.009669 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | 0.015850 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.014247 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | 0.012582 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.011499 |
| 4 1 1 1 | 2 36 2 3 | 18 148 | (-) 56956 | 0.008767 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | 0.005535 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | (-) 56961 | 0.006399 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.005634 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.009003 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.006120 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.007836 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | -0.010205 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | 0.012613 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.009900 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.011515 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | (+) 56983 | -0.008115 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | 0.009710 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.007640 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.008975 |
| 4 1 1 1 | 1 36 4 3 | 49 148 | (+) 56987 | -0.006215 |
| 4 1 1 1 | 1 36 4 3 | 49 148 | (-) 56987 | 0.007097 |
| 4 1 1 1 | 6 36 4 3 | 54 148 | (-) 56992 | 0.004919 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | 0.005362 |
| 4 1 1 1 | 5 38 1 3 | 5 150 | (-) 57195 | -0.004976 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.008073 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.006327 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.010936 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.009042 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | -0.008865 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.007545 |
| 4 1 1 1 | 4 38 4 3 | 52 150 | (-) 57242 | -0.005568 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.011229 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.012902 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | 0.012517 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | -0.014472 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.007176 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.008404 |
| 4 1 1 1 | 1 50 2 4 | 17 218 | (+) 65775 | 0.006506 |
| 4 1 1 1 | 1 50 2 4 | 17 218 | (-) 65775 | -0.007557 |
| 4 1 1 1 | 8 50 2 4 | 24 218 | (+) 65782 | -0.005261 |
| 4 1 1 1 | 8 50 2 4 | 24 218 | (-) 65782 | 0.006056 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | 0.009003 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.007836 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.012613 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.011515 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | -0.009710 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.008975 |
| 4 1 1 1 | 16 50 4 4 | 64 218 | (-) 65822 | -0.007097 |
| 4 1 1 1 | 15 52 2 4 | 31 220 | (-) 66041 | -0.005190 |
| 4 1 1 1 | 1 52 3 4 | 33 220 | (+) 66043 | -0.005170 |
| 4 1 1 1 | 1 52 3 4 | 33 220 | (-) 66043 | 0.006217 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | -0.007219 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | 0.008432 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | -0.007819 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | 0.009136 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | -0.005362 |
| 4 1 1 1 | 3 52 4 4 | 51 220 | (-) 66061 | 0.004976 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.007545 |
| 4 1 1 1 | 3 53 1 4 | 3 221 | (-) 66139 | 0.005568 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | (+) 56889 | 0.006570 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | (-) 56889 | -0.007599 |
| 3 1 2 1 | 15 35 1 3 | 79 147 | (+) 56891 | -0.007733 |
| 3 1 2 1 | 15 35 1 3 | 79 147 | (-) 56891 | 0.008922 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.011229 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.012902 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | -0.012517 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.014472 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.007176 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.008404 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.005722 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | 0.005913 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.008727 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.005954 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.007089 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | (+) 57269 | 0.005874 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | (-) 57269 | -0.007003 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | 0.005103 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | -0.005848 |
| 3 1 2 1 | 10 49 1 4 | 74 217 | (-) 65706 | 0.005974 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | (+) 65712 | 0.004894 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | -0.006742 |
| 3 1 2 1 | 5 50 1 4 | 69 218 | (-) 65827 | -0.004919 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | -0.005582 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | 0.011475 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.009669 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.015850 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.014247 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | -0.012582 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.011499 |
| 3 1 2 1 | 31 50 1 4 | 95 218 | (-) 65853 | -0.008767 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | 0.005634 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.005722 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.008727 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.007089 |
| 3 1 2 1 | 30 52 1 4 | 94 220 | (-) 66104 | 0.007003 |
| 2 1 3 1 | 2 35 1 3 | 97 147 | (+) 56909 | -0.006506 |
| 2 1 3 1 | 2 35 1 3 | 97 147 | (-) 56909 | 0.007557 |
| 2 1 3 1 | 9 35 1 3 | 104 147 | (+) 56916 | 0.005261 |
| 2 1 3 1 | 9 35 1 3 | 104 147 | (-) 56916 | -0.006056 |
| 2 1 3 1 | 16 37 1 3 | 111 149 | (-) 57175 | 0.005190 |
| 2 1 3 1 | 18 37 1 3 | 113 149 | (+) 57177 | 0.005170 |
| 2 1 3 1 | 18 37 1 3 | 113 149 | (-) 57177 | -0.006217 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | 0.007219 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | -0.008432 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | 0.007819 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | -0.009136 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | (+) 65755 | -0.006570 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | (-) 65755 | 0.007599 |
| 2 1 3 1 | 30 49 1 4 | 125 217 | (+) 65757 | 0.007733 |
| 2 1 3 1 | 30 49 1 4 | 125 217 | (-) 65757 | -0.008922 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | -0.005535 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | (-) 65858 | -0.006399 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.005848 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.008073 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.006327 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.010936 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.009042 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | 0.008865 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.006120 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.010205 |
| 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | 0.005913 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.009900 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.005954 |
| 4 2 1 2 | 7 10 3 1 | 39 234 | (+) 67813 | -0.008115 |
| 4 2 1 2 | 8 10 3 1 | 40 234 | (+) 67814 | 0.005874 |
| 4 2 1 2 | 1 19 4 1 | 49 243 | (+) 68957 | -0.006215 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | -0.007640 |
| 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | 0.005103 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9552
Printed all single excitations greater than 0.198552
Printed all double excitations greater than 0.004805
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 : -106.8325524743705301
Iter. 1: Coupled cluster CC3 energy : -106.8429583535150442
Iter. 2: Coupled cluster CC3 energy : -106.8424332039542435
Iter. 3: Coupled cluster CC3 energy : -106.8425349368086188
Iter. 4: Coupled cluster CC3 energy : -106.8425984366045043
Iter. 5: Coupled cluster CC3 energy : -106.8426133535540998
Iter. 6: Coupled cluster CC3 energy : -106.8426055899637106
Iter. 7: Coupled cluster CC3 energy : -106.8426086805964133
Iter. 8: Coupled cluster CC3 energy : -106.8426099610967697
Iter. 9: Coupled cluster CC3 energy : -106.8426094424751085
Iter. 10: Coupled cluster CC3 energy : -106.8426095517291117
Iter. 11: Coupled cluster CC3 energy : -106.8426095589773723
CC3 energy converged to within 0.10D-07 is -106.842609558977
Final 2-norm of the CC vector function: 1.30485309D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.4544367606
Total RSTAR energy: -106.8325524744
Total CC3 energy: -106.8426095590
+--------------------------------------------+
! 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= 0.342099
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2229476468 6.0667140761
2 0.3051978030 8.3048546785
3 0.3405925165 9.2679938262
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.619661912167402
@@ 1 2 -106.537411755937995
@@ 1 3 -106.502017042451882
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0667 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4855 %
Double Excitation Contribution : 8.5145 %
||T1||/||T2|| : 3.2779
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 | | 0.683157 |
| 1 1 | 3 4 | 171 | | -0.564908 |
| 1 1 | 6 4 | 174 | | 0.198483 |
| 1 1 | 7 4 | 175 | | -0.218836 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 4 4 | 171 169 | 14704 | -0.086330 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | 15394 | -0.077577 |
| 1 1 1 1 | 13 1 4 4 | 181 169 | 16459 | -0.062742 |
| 1 1 1 1 | 7 3 4 4 | 175 171 | 15396 | 0.066850 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9460
Printed all single excitations greater than 0.191296
Printed all double excitations greater than 0.058359
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3049 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9503 %
Double Excitation Contribution : 8.0497 %
||T1||/||T2|| : 3.3798
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 4 | 170 | | 0.796071 |
| 1 1 | 4 4 | 172 | | 0.439969 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 7 2 4 4 | 175 170 | 15395 | -0.078625 |
| 1 1 1 1 | 13 2 4 4 | 181 170 | 16460 | -0.076188 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9161
Printed all single excitations greater than 0.191781
Printed all double excitations greater than 0.056744
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2680 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2440 %
Double Excitation Contribution : 7.7560 %
||T1||/||T2|| : 3.4487
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 | | 0.665153 |
| 1 1 | 3 4 | 171 | | 0.581988 |
| 1 1 | 6 4 | 174 | | -0.245986 |
| 1 1 | 7 4 | 175 | | 0.232232 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 13 1 4 4 | 181 169 | 16459 | -0.063622 |
| 1 1 1 1 | 7 3 4 4 | 175 171 | 15396 | -0.069370 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9510
Printed all single excitations greater than 0.192088
Printed all double excitations greater than 0.055699
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= 0.340593
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.222948 6.066712
2 0.305201 8.304933
3 0.340589 9.267902
Converged root to diff. 0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -106.502020410020464
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0667 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4855 %
Double Excitation Contribution : 8.5145 %
||T1||/||T2|| : 3.2779
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 | | 0.683157 |
| 1 1 | 3 4 | 171 | | -0.564907 |
| 1 1 | 6 4 | 174 | | 0.198481 |
| 1 1 | 7 4 | 175 | | -0.218837 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 4 4 | 171 169 | 14704 | -0.086330 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | 15394 | -0.077577 |
| 1 1 1 1 | 13 1 4 4 | 181 169 | 16459 | -0.062742 |
| 1 1 1 1 | 7 3 4 4 | 175 171 | 15396 | 0.066849 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9460
Printed all single excitations greater than 0.191296
Printed all double excitations greater than 0.058359
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3049 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9543 %
Double Excitation Contribution : 8.0457 %
||T1||/||T2|| : 3.3807
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 4 | 170 | | 0.796095 |
| 1 1 | 4 4 | 172 | | 0.439966 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 7 2 4 4 | 175 170 | 15395 | -0.078598 |
| 1 1 1 1 | 13 2 4 4 | 181 170 | 16460 | -0.076174 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9161
Printed all single excitations greater than 0.191786
Printed all double excitations greater than 0.056730
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2679 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2440 %
Double Excitation Contribution : 7.7560 %
||T1||/||T2|| : 3.4487
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 | | 0.665151 |
| 1 1 | 3 4 | 171 | | 0.581989 |
| 1 1 | 6 4 | 174 | | -0.245986 |
| 1 1 | 7 4 | 175 | | 0.232232 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 13 1 4 4 | 181 169 | 16459 | -0.063622 |
| 1 1 1 1 | 7 3 4 4 | 175 171 | 15396 | -0.069371 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9510
Printed all single excitations greater than 0.192088
Printed all double excitations greater than 0.055699
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= 0.305201
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.222992 6.067916
2 0.305217 8.305379
Converged root to diff. -0.000016 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -106.537392485349685
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0679 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5966 %
Double Excitation Contribution : 8.4034 %
||T1||/||T2|| : 3.3015
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 | | 0.683585 |
| 1 1 | 3 4 | 171 | | -0.565203 |
| 1 1 | 6 4 | 174 | | 0.198544 |
| 1 1 | 7 4 | 175 | | -0.218950 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 4 4 | 171 169 | 14704 | -0.085124 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | 15394 | -0.076743 |
| 1 1 1 1 | 13 1 4 4 | 181 169 | 16459 | -0.062412 |
| 1 1 1 1 | 7 3 4 4 | 175 171 | 15396 | 0.066181 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9463
Printed all single excitations greater than 0.191412
Printed all double excitations greater than 0.057977
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3054 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0435 %
Double Excitation Contribution : 7.9565 %
||T1||/||T2|| : 3.4012
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 4 | 170 | | 0.796516 |
| 1 1 | 4 4 | 172 | | 0.440102 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 7 2 4 4 | 175 170 | 15395 | -0.077862 |
| 1 1 1 1 | 13 2 4 4 | 181 170 | 16460 | -0.075801 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9165
Printed all single excitations greater than 0.191879
Printed all double excitations greater than 0.056414
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.222992
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.223074 6.070142
Converged root to diff. -0.000082 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -106.619535936845537
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0701 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8218 %
Double Excitation Contribution : 8.1782 %
||T1||/||T2|| : 3.3508
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 | | 0.684344 |
| 1 1 | 3 4 | 171 | | -0.565829 |
| 1 1 | 6 4 | 174 | | 0.198841 |
| 1 1 | 7 4 | 175 | | -0.219254 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 4 4 | 171 169 | 14704 | -0.082670 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | 15394 | -0.075030 |
| 1 1 1 1 | 13 1 4 4 | 181 169 | 16459 | -0.061707 |
| 1 1 1 1 | 7 3 4 4 | 175 171 | 15396 | 0.064819 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9469
Printed all single excitations greater than 0.191647
Printed all double excitations greater than 0.057195
--------------------------
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= 0.340535
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2158873447 5.8745934818
2 0.3012211806 8.1966452763
3 0.3392516534 9.2315070844
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.626722214310604
@@ 1 2 -106.541388378421587
@@ 1 3 -106.503357905581424
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8746 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5336 %
Double Excitation Contribution (+/-): 0.7337 % / 1.7328 %
||T1||/||T2|| : 6.2884
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 | | 0.685496 |
| 1 1 | 3 4 | 171 | | -0.588159 |
| 1 1 | 7 4 | 175 | | -0.265610 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 1 4 3 | 176 113 | (+) 15513 | -0.007512 |
| 1 1 1 1 | 14 1 4 3 | 182 113 | (+) 16584 | 0.008033 |
| 1 1 1 1 | 14 3 4 3 | 182 115 | (+) 16586 | -0.006754 |
| 1 1 1 1 | 1 8 4 3 | 169 120 | (-) 14316 | -0.009346 |
| 1 1 1 1 | 3 8 4 3 | 171 120 | (-) 14655 | 0.007739 |
| 1 1 1 1 | 1 14 4 3 | 169 126 | (-) 14322 | 0.010025 |
| 1 1 1 1 | 3 14 4 3 | 171 126 | (-) 14661 | -0.008394 |
| 1 1 1 1 | 2 1 4 4 | 170 169 | (-) 14534 | -0.007154 |
| 1 1 1 1 | 3 1 4 4 | 171 169 | (-) 14704 | -0.006835 |
| 1 1 1 1 | 6 1 4 4 | 174 169 | (-) 15220 | -0.012927 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | -0.024914 |
| 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | -0.030002 |
| 1 1 1 1 | 16 1 4 4 | 184 169 | (-) 17005 | 0.006558 |
| 1 1 1 1 | 18 1 4 4 | 186 169 | (-) 17374 | 0.015711 |
| 1 1 1 1 | 21 1 4 4 | 189 169 | (-) 17935 | -0.014629 |
| 1 1 1 1 | 24 1 4 4 | 192 169 | (-) 18505 | -0.006829 |
| 1 1 1 1 | 26 1 4 4 | 194 169 | (-) 18890 | -0.007672 |
| 1 1 1 1 | 28 1 4 4 | 196 169 | (-) 19279 | 0.010420 |
| 1 1 1 1 | 6 3 4 4 | 174 171 | (-) 15222 | 0.012082 |
| 1 1 1 1 | 7 3 4 4 | 175 171 | (-) 15396 | 0.018204 |
| 1 1 1 1 | 13 3 4 4 | 181 171 | (-) 16461 | 0.024369 |
| 1 1 1 1 | 18 3 4 4 | 186 171 | (-) 17376 | -0.013080 |
| 1 1 1 1 | 21 3 4 4 | 189 171 | (-) 17937 | 0.012361 |
| 1 1 1 1 | 26 3 4 4 | 194 171 | (-) 18892 | 0.007073 |
| 1 1 1 1 | 28 3 4 4 | 196 171 | (-) 19281 | -0.008776 |
| 1 1 1 1 | 7 6 4 4 | 175 174 | (-) 15399 | -0.010164 |
| 1 1 1 1 | 13 6 4 4 | 181 174 | (-) 16464 | -0.007602 |
| 1 1 1 1 | 13 7 4 4 | 181 175 | (-) 16465 | 0.008968 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (+) 25369 | -0.007952 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | -0.009460 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | (+) 25594 | 0.016287 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | 0.019638 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | -0.013299 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | -0.015095 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | (+) 26047 | -0.020414 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | (-) 26047 | -0.024723 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | (+) 26734 | -0.016149 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | (-) 26734 | -0.019038 |
| 2 1 2 1 | 8 1 1 4 | 232 169 | (+) 26965 | -0.014113 |
| 2 1 2 1 | 8 1 1 4 | 232 169 | (-) 26965 | -0.017358 |
| 2 1 2 1 | 10 1 1 4 | 234 169 | (+) 27430 | -0.010940 |
| 2 1 2 1 | 10 1 1 4 | 234 169 | (-) 27430 | -0.013476 |
| 2 1 2 1 | 12 1 1 4 | 236 169 | (+) 27899 | -0.008443 |
| 2 1 2 1 | 12 1 1 4 | 236 169 | (-) 27899 | -0.010977 |
| 2 1 2 1 | 1 3 1 4 | 225 171 | (-) 25371 | 0.007841 |
| 2 1 2 1 | 2 3 1 4 | 226 171 | (+) 25596 | -0.012737 |
| 2 1 2 1 | 2 3 1 4 | 226 171 | (-) 25596 | -0.016554 |
| 2 1 2 1 | 3 3 1 4 | 227 171 | (+) 25822 | 0.010354 |
| 2 1 2 1 | 3 3 1 4 | 227 171 | (-) 25822 | 0.012134 |
| 2 1 2 1 | 4 3 1 4 | 228 171 | (+) 26049 | 0.016714 |
| 2 1 2 1 | 4 3 1 4 | 228 171 | (-) 26049 | 0.021316 |
| 2 1 2 1 | 7 3 1 4 | 231 171 | (+) 26736 | 0.012562 |
| 2 1 2 1 | 7 3 1 4 | 231 171 | (-) 26736 | 0.015253 |
| 2 1 2 1 | 8 3 1 4 | 232 171 | (+) 26967 | 0.012440 |
| 2 1 2 1 | 8 3 1 4 | 232 171 | (-) 26967 | 0.015608 |
| 2 1 2 1 | 10 3 1 4 | 234 171 | (+) 27432 | 0.009075 |
| 2 1 2 1 | 10 3 1 4 | 234 171 | (-) 27432 | 0.011404 |
| 2 1 2 1 | 12 3 1 4 | 236 171 | (+) 27901 | 0.006722 |
| 2 1 2 1 | 12 3 1 4 | 236 171 | (-) 27901 | 0.009016 |
| 2 1 2 1 | 4 6 1 4 | 228 174 | (-) 26052 | -0.007533 |
| 2 1 2 1 | 2 7 1 4 | 226 175 | (-) 25600 | -0.006702 |
| 2 1 2 1 | 4 7 1 4 | 228 175 | (-) 26053 | 0.008921 |
| 2 1 2 1 | 8 7 1 4 | 232 175 | (-) 26971 | 0.006972 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (+) 32809 | -0.007952 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | -0.009460 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | (+) 33065 | 0.016287 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | 0.019638 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | -0.013299 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | -0.015095 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | (+) 33580 | -0.020414 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | (-) 33580 | -0.024723 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | (+) 34360 | -0.016149 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | (-) 34360 | -0.019038 |
| 3 1 3 1 | 8 1 1 4 | 263 169 | (+) 34622 | -0.014113 |
| 3 1 3 1 | 8 1 1 4 | 263 169 | (-) 34622 | -0.017358 |
| 3 1 3 1 | 10 1 1 4 | 265 169 | (+) 35149 | -0.010940 |
| 3 1 3 1 | 10 1 1 4 | 265 169 | (-) 35149 | -0.013476 |
| 3 1 3 1 | 12 1 1 4 | 267 169 | (+) 35680 | -0.008443 |
| 3 1 3 1 | 12 1 1 4 | 267 169 | (-) 35680 | -0.010977 |
| 3 1 3 1 | 1 3 1 4 | 256 171 | (-) 32811 | 0.007841 |
| 3 1 3 1 | 2 3 1 4 | 257 171 | (+) 33067 | -0.012737 |
| 3 1 3 1 | 2 3 1 4 | 257 171 | (-) 33067 | -0.016554 |
| 3 1 3 1 | 3 3 1 4 | 258 171 | (+) 33324 | 0.010354 |
| 3 1 3 1 | 3 3 1 4 | 258 171 | (-) 33324 | 0.012134 |
| 3 1 3 1 | 4 3 1 4 | 259 171 | (+) 33582 | 0.016714 |
| 3 1 3 1 | 4 3 1 4 | 259 171 | (-) 33582 | 0.021316 |
| 3 1 3 1 | 7 3 1 4 | 262 171 | (+) 34362 | 0.012562 |
| 3 1 3 1 | 7 3 1 4 | 262 171 | (-) 34362 | 0.015253 |
| 3 1 3 1 | 8 3 1 4 | 263 171 | (+) 34624 | 0.012440 |
| 3 1 3 1 | 8 3 1 4 | 263 171 | (-) 34624 | 0.015608 |
| 3 1 3 1 | 10 3 1 4 | 265 171 | (+) 35151 | 0.009075 |
| 3 1 3 1 | 10 3 1 4 | 265 171 | (-) 35151 | 0.011404 |
| 3 1 3 1 | 12 3 1 4 | 267 171 | (+) 35682 | 0.006722 |
| 3 1 3 1 | 12 3 1 4 | 267 171 | (-) 35682 | 0.009016 |
| 3 1 3 1 | 4 6 1 4 | 259 174 | (-) 33585 | -0.007533 |
| 3 1 3 1 | 2 7 1 4 | 257 175 | (-) 33071 | -0.006702 |
| 3 1 3 1 | 4 7 1 4 | 259 175 | (-) 33586 | 0.008921 |
| 3 1 3 1 | 8 7 1 4 | 263 175 | (-) 34628 | 0.006972 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9511
Printed all single excitations greater than 0.197518
Printed all double excitations greater than 0.006282
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1966 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2638 %
Double Excitation Contribution (+/-): 0.7807 % / 1.9556 %
||T1||/||T2|| : 5.9621
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 4 | 170 | | 0.789159 |
| 1 1 | 4 4 | 172 | | 0.461559 |
| 1 1 | 6 4 | 174 | | 0.229446 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 7 2 4 4 | 175 170 | (-) 15395 | -0.034877 |
| 1 1 1 1 | 13 2 4 4 | 181 170 | (-) 16460 | -0.036513 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9439
Printed all single excitations greater than 0.197245
Printed all double excitations greater than 0.033083
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2315 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0437 %
Double Excitation Contribution (+/-): 0.8393 % / 2.1171 %
||T1||/||T2|| : 5.7294
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 | | 0.697021 |
| 1 1 | 3 4 | 171 | | 0.578395 |
| 1 1 | 6 4 | 174 | | -0.245590 |
| 1 1 | 7 4 | 175 | | 0.249706 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 4 4 | 171 169 | (-) 14704 | -0.043586 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | -0.041731 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.197022
Printed all double excitations greater than 0.034388
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= 0.339252
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.215875 5.874270
2 0.301209 8.196311
3 0.339238 9.231149
Converged root to diff. 0.000013 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -106.503371073486150
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8743 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5335 %
Double Excitation Contribution (+/-): 0.7337 % / 1.7328 %
||T1||/||T2|| : 6.2884
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 | | 0.685502 |
| 1 1 | 3 4 | 171 | | -0.588156 |
| 1 1 | 7 4 | 175 | | -0.265607 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 1 4 3 | 176 113 | (+) 15513 | -0.007512 |
| 1 1 1 1 | 14 1 4 3 | 182 113 | (+) 16584 | 0.008033 |
| 1 1 1 1 | 14 3 4 3 | 182 115 | (+) 16586 | -0.006754 |
| 1 1 1 1 | 1 8 4 3 | 169 120 | (-) 14316 | -0.009346 |
| 1 1 1 1 | 3 8 4 3 | 171 120 | (-) 14655 | 0.007739 |
| 1 1 1 1 | 1 14 4 3 | 169 126 | (-) 14322 | 0.010025 |
| 1 1 1 1 | 3 14 4 3 | 171 126 | (-) 14661 | -0.008394 |
| 1 1 1 1 | 2 1 4 4 | 170 169 | (-) 14534 | -0.007155 |
| 1 1 1 1 | 3 1 4 4 | 171 169 | (-) 14704 | -0.006836 |
| 1 1 1 1 | 6 1 4 4 | 174 169 | (-) 15220 | -0.012927 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | -0.024915 |
| 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | -0.030002 |
| 1 1 1 1 | 16 1 4 4 | 184 169 | (-) 17005 | 0.006558 |
| 1 1 1 1 | 18 1 4 4 | 186 169 | (-) 17374 | 0.015711 |
| 1 1 1 1 | 21 1 4 4 | 189 169 | (-) 17935 | -0.014629 |
| 1 1 1 1 | 24 1 4 4 | 192 169 | (-) 18505 | -0.006829 |
| 1 1 1 1 | 26 1 4 4 | 194 169 | (-) 18890 | -0.007672 |
| 1 1 1 1 | 28 1 4 4 | 196 169 | (-) 19279 | 0.010420 |
| 1 1 1 1 | 6 3 4 4 | 174 171 | (-) 15222 | 0.012082 |
| 1 1 1 1 | 7 3 4 4 | 175 171 | (-) 15396 | 0.018204 |
| 1 1 1 1 | 13 3 4 4 | 181 171 | (-) 16461 | 0.024369 |
| 1 1 1 1 | 18 3 4 4 | 186 171 | (-) 17376 | -0.013080 |
| 1 1 1 1 | 21 3 4 4 | 189 171 | (-) 17937 | 0.012361 |
| 1 1 1 1 | 26 3 4 4 | 194 171 | (-) 18892 | 0.007073 |
| 1 1 1 1 | 28 3 4 4 | 196 171 | (-) 19281 | -0.008776 |
| 1 1 1 1 | 7 6 4 4 | 175 174 | (-) 15399 | -0.010164 |
| 1 1 1 1 | 13 6 4 4 | 181 174 | (-) 16464 | -0.007602 |
| 1 1 1 1 | 13 7 4 4 | 181 175 | (-) 16465 | 0.008968 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (+) 25369 | -0.007952 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | -0.009460 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | (+) 25594 | 0.016287 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | 0.019638 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | -0.013300 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | -0.015095 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | (+) 26047 | -0.020414 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | (-) 26047 | -0.024723 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | (+) 26734 | -0.016149 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | (-) 26734 | -0.019038 |
| 2 1 2 1 | 8 1 1 4 | 232 169 | (+) 26965 | -0.014113 |
| 2 1 2 1 | 8 1 1 4 | 232 169 | (-) 26965 | -0.017359 |
| 2 1 2 1 | 10 1 1 4 | 234 169 | (+) 27430 | -0.010940 |
| 2 1 2 1 | 10 1 1 4 | 234 169 | (-) 27430 | -0.013476 |
| 2 1 2 1 | 12 1 1 4 | 236 169 | (+) 27899 | -0.008444 |
| 2 1 2 1 | 12 1 1 4 | 236 169 | (-) 27899 | -0.010977 |
| 2 1 2 1 | 1 3 1 4 | 225 171 | (-) 25371 | 0.007841 |
| 2 1 2 1 | 2 3 1 4 | 226 171 | (+) 25596 | -0.012737 |
| 2 1 2 1 | 2 3 1 4 | 226 171 | (-) 25596 | -0.016554 |
| 2 1 2 1 | 3 3 1 4 | 227 171 | (+) 25822 | 0.010354 |
| 2 1 2 1 | 3 3 1 4 | 227 171 | (-) 25822 | 0.012134 |
| 2 1 2 1 | 4 3 1 4 | 228 171 | (+) 26049 | 0.016714 |
| 2 1 2 1 | 4 3 1 4 | 228 171 | (-) 26049 | 0.021316 |
| 2 1 2 1 | 7 3 1 4 | 231 171 | (+) 26736 | 0.012562 |
| 2 1 2 1 | 7 3 1 4 | 231 171 | (-) 26736 | 0.015252 |
| 2 1 2 1 | 8 3 1 4 | 232 171 | (+) 26967 | 0.012440 |
| 2 1 2 1 | 8 3 1 4 | 232 171 | (-) 26967 | 0.015608 |
| 2 1 2 1 | 10 3 1 4 | 234 171 | (+) 27432 | 0.009075 |
| 2 1 2 1 | 10 3 1 4 | 234 171 | (-) 27432 | 0.011404 |
| 2 1 2 1 | 12 3 1 4 | 236 171 | (+) 27901 | 0.006722 |
| 2 1 2 1 | 12 3 1 4 | 236 171 | (-) 27901 | 0.009016 |
| 2 1 2 1 | 4 6 1 4 | 228 174 | (-) 26052 | -0.007533 |
| 2 1 2 1 | 2 7 1 4 | 226 175 | (-) 25600 | -0.006702 |
| 2 1 2 1 | 4 7 1 4 | 228 175 | (-) 26053 | 0.008921 |
| 2 1 2 1 | 8 7 1 4 | 232 175 | (-) 26971 | 0.006972 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (+) 32809 | -0.007952 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | -0.009460 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | (+) 33065 | 0.016287 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | 0.019638 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | -0.013300 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | -0.015095 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | (+) 33580 | -0.020414 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | (-) 33580 | -0.024723 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | (+) 34360 | -0.016149 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | (-) 34360 | -0.019038 |
| 3 1 3 1 | 8 1 1 4 | 263 169 | (+) 34622 | -0.014113 |
| 3 1 3 1 | 8 1 1 4 | 263 169 | (-) 34622 | -0.017359 |
| 3 1 3 1 | 10 1 1 4 | 265 169 | (+) 35149 | -0.010940 |
| 3 1 3 1 | 10 1 1 4 | 265 169 | (-) 35149 | -0.013476 |
| 3 1 3 1 | 12 1 1 4 | 267 169 | (+) 35680 | -0.008444 |
| 3 1 3 1 | 12 1 1 4 | 267 169 | (-) 35680 | -0.010977 |
| 3 1 3 1 | 1 3 1 4 | 256 171 | (-) 32811 | 0.007841 |
| 3 1 3 1 | 2 3 1 4 | 257 171 | (+) 33067 | -0.012737 |
| 3 1 3 1 | 2 3 1 4 | 257 171 | (-) 33067 | -0.016554 |
| 3 1 3 1 | 3 3 1 4 | 258 171 | (+) 33324 | 0.010354 |
| 3 1 3 1 | 3 3 1 4 | 258 171 | (-) 33324 | 0.012134 |
| 3 1 3 1 | 4 3 1 4 | 259 171 | (+) 33582 | 0.016714 |
| 3 1 3 1 | 4 3 1 4 | 259 171 | (-) 33582 | 0.021316 |
| 3 1 3 1 | 7 3 1 4 | 262 171 | (+) 34362 | 0.012562 |
| 3 1 3 1 | 7 3 1 4 | 262 171 | (-) 34362 | 0.015252 |
| 3 1 3 1 | 8 3 1 4 | 263 171 | (+) 34624 | 0.012440 |
| 3 1 3 1 | 8 3 1 4 | 263 171 | (-) 34624 | 0.015608 |
| 3 1 3 1 | 10 3 1 4 | 265 171 | (+) 35151 | 0.009075 |
| 3 1 3 1 | 10 3 1 4 | 265 171 | (-) 35151 | 0.011404 |
| 3 1 3 1 | 12 3 1 4 | 267 171 | (+) 35682 | 0.006722 |
| 3 1 3 1 | 12 3 1 4 | 267 171 | (-) 35682 | 0.009016 |
| 3 1 3 1 | 4 6 1 4 | 259 174 | (-) 33585 | -0.007533 |
| 3 1 3 1 | 2 7 1 4 | 257 175 | (-) 33071 | -0.006702 |
| 3 1 3 1 | 4 7 1 4 | 259 175 | (-) 33586 | 0.008921 |
| 3 1 3 1 | 8 7 1 4 | 263 175 | (-) 34628 | 0.006972 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9511
Printed all single excitations greater than 0.197518
Printed all double excitations greater than 0.006282
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1963 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2638 %
Double Excitation Contribution (+/-): 0.7807 % / 1.9556 %
||T1||/||T2|| : 5.9621
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 4 | 170 | | 0.789160 |
| 1 1 | 4 4 | 172 | | 0.461560 |
| 1 1 | 6 4 | 174 | | 0.229445 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 7 2 4 4 | 175 170 | (-) 15395 | -0.034877 |
| 1 1 1 1 | 13 2 4 4 | 181 170 | (-) 16460 | -0.036513 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9439
Printed all single excitations greater than 0.197245
Printed all double excitations greater than 0.033083
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2311 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0437 %
Double Excitation Contribution (+/-): 0.8393 % / 2.1171 %
||T1||/||T2|| : 5.7294
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 | | 0.697014 |
| 1 1 | 3 4 | 171 | | 0.578400 |
| 1 1 | 6 4 | 174 | | -0.245591 |
| 1 1 | 7 4 | 175 | | 0.249709 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 4 4 | 171 169 | (-) 14704 | -0.043586 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | -0.041730 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.197022
Printed all double excitations greater than 0.034388
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= 0.301209
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.215840 5.873315
2 0.301208 8.196300
Converged root to diff. 0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -106.541401062078393
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8733 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5611 %
Double Excitation Contribution (+/-): 0.7242 % / 1.7147 %
||T1||/||T2|| : 6.3247
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 | | 0.685596 |
| 1 1 | 3 4 | 171 | | -0.588230 |
| 1 1 | 7 4 | 175 | | -0.265627 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 1 4 3 | 176 113 | (+) 15513 | -0.007481 |
| 1 1 1 1 | 14 1 4 3 | 182 113 | (+) 16584 | 0.008014 |
| 1 1 1 1 | 14 3 4 3 | 182 115 | (+) 16586 | -0.006741 |
| 1 1 1 1 | 1 8 4 3 | 169 120 | (-) 14316 | -0.009316 |
| 1 1 1 1 | 3 8 4 3 | 171 120 | (-) 14655 | 0.007717 |
| 1 1 1 1 | 1 14 4 3 | 169 126 | (-) 14322 | 0.010007 |
| 1 1 1 1 | 3 14 4 3 | 171 126 | (-) 14661 | -0.008381 |
| 1 1 1 1 | 2 1 4 4 | 170 169 | (-) 14534 | -0.007044 |
| 1 1 1 1 | 3 1 4 4 | 171 169 | (-) 14704 | -0.006737 |
| 1 1 1 1 | 6 1 4 4 | 174 169 | (-) 15220 | -0.012784 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | -0.024639 |
| 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | -0.029813 |
| 1 1 1 1 | 16 1 4 4 | 184 169 | (-) 17005 | 0.006544 |
| 1 1 1 1 | 18 1 4 4 | 186 169 | (-) 17374 | 0.015664 |
| 1 1 1 1 | 21 1 4 4 | 189 169 | (-) 17935 | -0.014597 |
| 1 1 1 1 | 24 1 4 4 | 192 169 | (-) 18505 | -0.006824 |
| 1 1 1 1 | 26 1 4 4 | 194 169 | (-) 18890 | -0.007666 |
| 1 1 1 1 | 28 1 4 4 | 196 169 | (-) 19279 | 0.010426 |
| 1 1 1 1 | 6 3 4 4 | 174 171 | (-) 15222 | 0.011945 |
| 1 1 1 1 | 7 3 4 4 | 175 171 | (-) 15396 | 0.018018 |
| 1 1 1 1 | 13 3 4 4 | 181 171 | (-) 16461 | 0.024226 |
| 1 1 1 1 | 18 3 4 4 | 186 171 | (-) 17376 | -0.013044 |
| 1 1 1 1 | 21 3 4 4 | 189 171 | (-) 17937 | 0.012335 |
| 1 1 1 1 | 26 3 4 4 | 194 171 | (-) 18892 | 0.007067 |
| 1 1 1 1 | 28 3 4 4 | 196 171 | (-) 19281 | -0.008780 |
| 1 1 1 1 | 7 6 4 4 | 175 174 | (-) 15399 | -0.010057 |
| 1 1 1 1 | 13 6 4 4 | 181 174 | (-) 16464 | -0.007555 |
| 1 1 1 1 | 13 7 4 4 | 181 175 | (-) 16465 | 0.008922 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (+) 25369 | -0.007832 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | -0.009341 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | (+) 25594 | 0.016078 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | 0.019426 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | -0.013151 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | -0.014951 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | (+) 26047 | -0.020226 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | (-) 26047 | -0.024531 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | (+) 26734 | -0.016047 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | (-) 26734 | -0.018937 |
| 2 1 2 1 | 8 1 1 4 | 232 169 | (+) 26965 | -0.014037 |
| 2 1 2 1 | 8 1 1 4 | 232 169 | (-) 26965 | -0.017280 |
| 2 1 2 1 | 10 1 1 4 | 234 169 | (+) 27430 | -0.010916 |
| 2 1 2 1 | 10 1 1 4 | 234 169 | (-) 27430 | -0.013452 |
| 2 1 2 1 | 12 1 1 4 | 236 169 | (+) 27899 | -0.008433 |
| 2 1 2 1 | 12 1 1 4 | 236 169 | (-) 27899 | -0.010965 |
| 2 1 2 1 | 1 3 1 4 | 225 171 | (-) 25371 | 0.007750 |
| 2 1 2 1 | 2 3 1 4 | 226 171 | (+) 25596 | -0.012584 |
| 2 1 2 1 | 2 3 1 4 | 226 171 | (-) 25596 | -0.016393 |
| 2 1 2 1 | 3 3 1 4 | 227 171 | (+) 25822 | 0.010244 |
| 2 1 2 1 | 3 3 1 4 | 227 171 | (-) 25822 | 0.012028 |
| 2 1 2 1 | 4 3 1 4 | 228 171 | (+) 26049 | 0.016572 |
| 2 1 2 1 | 4 3 1 4 | 228 171 | (-) 26049 | 0.021168 |
| 2 1 2 1 | 7 3 1 4 | 231 171 | (+) 26736 | 0.012488 |
| 2 1 2 1 | 7 3 1 4 | 231 171 | (-) 26736 | 0.015180 |
| 2 1 2 1 | 8 3 1 4 | 232 171 | (+) 26967 | 0.012379 |
| 2 1 2 1 | 8 3 1 4 | 232 171 | (-) 26967 | 0.015546 |
| 2 1 2 1 | 10 3 1 4 | 234 171 | (+) 27432 | 0.009057 |
| 2 1 2 1 | 10 3 1 4 | 234 171 | (-) 27432 | 0.011386 |
| 2 1 2 1 | 12 3 1 4 | 236 171 | (+) 27901 | 0.006715 |
| 2 1 2 1 | 12 3 1 4 | 236 171 | (-) 27901 | 0.009009 |
| 2 1 2 1 | 4 6 1 4 | 228 174 | (-) 26052 | -0.007482 |
| 2 1 2 1 | 2 7 1 4 | 226 175 | (-) 25600 | -0.006653 |
| 2 1 2 1 | 4 7 1 4 | 228 175 | (-) 26053 | 0.008877 |
| 2 1 2 1 | 8 7 1 4 | 232 175 | (-) 26971 | 0.006952 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (+) 32809 | -0.007832 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | -0.009341 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | (+) 33065 | 0.016078 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | 0.019426 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | -0.013151 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | -0.014951 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | (+) 33580 | -0.020226 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | (-) 33580 | -0.024531 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | (+) 34360 | -0.016047 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | (-) 34360 | -0.018937 |
| 3 1 3 1 | 8 1 1 4 | 263 169 | (+) 34622 | -0.014037 |
| 3 1 3 1 | 8 1 1 4 | 263 169 | (-) 34622 | -0.017280 |
| 3 1 3 1 | 10 1 1 4 | 265 169 | (+) 35149 | -0.010916 |
| 3 1 3 1 | 10 1 1 4 | 265 169 | (-) 35149 | -0.013452 |
| 3 1 3 1 | 12 1 1 4 | 267 169 | (+) 35680 | -0.008433 |
| 3 1 3 1 | 12 1 1 4 | 267 169 | (-) 35680 | -0.010965 |
| 3 1 3 1 | 1 3 1 4 | 256 171 | (-) 32811 | 0.007750 |
| 3 1 3 1 | 2 3 1 4 | 257 171 | (+) 33067 | -0.012584 |
| 3 1 3 1 | 2 3 1 4 | 257 171 | (-) 33067 | -0.016393 |
| 3 1 3 1 | 3 3 1 4 | 258 171 | (+) 33324 | 0.010244 |
| 3 1 3 1 | 3 3 1 4 | 258 171 | (-) 33324 | 0.012028 |
| 3 1 3 1 | 4 3 1 4 | 259 171 | (+) 33582 | 0.016572 |
| 3 1 3 1 | 4 3 1 4 | 259 171 | (-) 33582 | 0.021168 |
| 3 1 3 1 | 7 3 1 4 | 262 171 | (+) 34362 | 0.012488 |
| 3 1 3 1 | 7 3 1 4 | 262 171 | (-) 34362 | 0.015180 |
| 3 1 3 1 | 8 3 1 4 | 263 171 | (+) 34624 | 0.012379 |
| 3 1 3 1 | 8 3 1 4 | 263 171 | (-) 34624 | 0.015546 |
| 3 1 3 1 | 10 3 1 4 | 265 171 | (+) 35151 | 0.009057 |
| 3 1 3 1 | 10 3 1 4 | 265 171 | (-) 35151 | 0.011386 |
| 3 1 3 1 | 12 3 1 4 | 267 171 | (+) 35682 | 0.006715 |
| 3 1 3 1 | 12 3 1 4 | 267 171 | (-) 35682 | 0.009009 |
| 3 1 3 1 | 4 6 1 4 | 259 174 | (-) 33585 | -0.007482 |
| 3 1 3 1 | 2 7 1 4 | 257 175 | (-) 33071 | -0.006653 |
| 3 1 3 1 | 4 7 1 4 | 259 175 | (-) 33586 | 0.008877 |
| 3 1 3 1 | 8 7 1 4 | 263 175 | (-) 34628 | 0.006952 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9511
Printed all single excitations greater than 0.197546
Printed all double excitations greater than 0.006247
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1963 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2995 %
Double Excitation Contribution (+/-): 0.7700 % / 1.9305 %
||T1||/||T2|| : 6.0025
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 4 | 170 | | 0.789295 |
| 1 1 | 4 4 | 172 | | 0.461557 |
| 1 1 | 6 4 | 174 | | 0.229533 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 7 2 4 4 | 175 170 | (-) 15395 | -0.034485 |
| 1 1 1 1 | 13 2 4 4 | 181 170 | (-) 16460 | -0.036298 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9440
Printed all single excitations greater than 0.197281
Printed all double excitations greater than 0.032866
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.215840
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.215750 5.870856
Converged root to diff. 0.000090 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -106.626859576866565
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8709 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6160 %
Double Excitation Contribution (+/-): 0.7056 % / 1.6784 %
||T1||/||T2|| : 6.3990
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 | | 0.685768 |
| 1 1 | 3 4 | 171 | | -0.588415 |
| 1 1 | 7 4 | 175 | | -0.265702 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 1 4 3 | 176 113 | (+) 15513 | -0.007420 |
| 1 1 1 1 | 14 1 4 3 | 182 113 | (+) 16584 | 0.007979 |
| 1 1 1 1 | 14 3 4 3 | 182 115 | (+) 16586 | -0.006713 |
| 1 1 1 1 | 1 8 4 3 | 169 120 | (-) 14316 | -0.009256 |
| 1 1 1 1 | 3 8 4 3 | 171 120 | (-) 14655 | 0.007672 |
| 1 1 1 1 | 1 14 4 3 | 169 126 | (-) 14322 | 0.009971 |
| 1 1 1 1 | 3 14 4 3 | 171 126 | (-) 14661 | -0.008355 |
| 1 1 1 1 | 2 1 4 4 | 170 169 | (-) 14534 | -0.006834 |
| 1 1 1 1 | 3 1 4 4 | 171 169 | (-) 14704 | -0.006546 |
| 1 1 1 1 | 6 1 4 4 | 174 169 | (-) 15220 | -0.012500 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | -0.024091 |
| 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | -0.029434 |
| 1 1 1 1 | 16 1 4 4 | 184 169 | (-) 17005 | 0.006512 |
| 1 1 1 1 | 18 1 4 4 | 186 169 | (-) 17374 | 0.015569 |
| 1 1 1 1 | 21 1 4 4 | 189 169 | (-) 17935 | -0.014528 |
| 1 1 1 1 | 24 1 4 4 | 192 169 | (-) 18505 | -0.006811 |
| 1 1 1 1 | 26 1 4 4 | 194 169 | (-) 18890 | -0.007654 |
| 1 1 1 1 | 28 1 4 4 | 196 169 | (-) 19279 | 0.010433 |
| 1 1 1 1 | 6 3 4 4 | 174 171 | (-) 15222 | 0.011678 |
| 1 1 1 1 | 7 3 4 4 | 175 171 | (-) 15396 | 0.017643 |
| 1 1 1 1 | 13 3 4 4 | 181 171 | (-) 16461 | 0.023938 |
| 1 1 1 1 | 18 3 4 4 | 186 171 | (-) 17376 | -0.012972 |
| 1 1 1 1 | 21 3 4 4 | 189 171 | (-) 17937 | 0.012283 |
| 1 1 1 1 | 26 3 4 4 | 194 171 | (-) 18892 | 0.007056 |
| 1 1 1 1 | 28 3 4 4 | 196 171 | (-) 19281 | -0.008787 |
| 1 1 1 1 | 7 6 4 4 | 175 174 | (-) 15399 | -0.009848 |
| 1 1 1 1 | 13 6 4 4 | 181 174 | (-) 16464 | -0.007465 |
| 1 1 1 1 | 13 7 4 4 | 181 175 | (-) 16465 | 0.008833 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (+) 25369 | -0.007597 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | -0.009104 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | (+) 25594 | 0.015663 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | 0.019002 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | -0.012852 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | -0.014660 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | (+) 26047 | -0.019847 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | (-) 26047 | -0.024142 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | (+) 26734 | -0.015840 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | (-) 26734 | -0.018731 |
| 2 1 2 1 | 8 1 1 4 | 232 169 | (+) 26965 | -0.013882 |
| 2 1 2 1 | 8 1 1 4 | 232 169 | (-) 26965 | -0.017118 |
| 2 1 2 1 | 10 1 1 4 | 234 169 | (+) 27430 | -0.010867 |
| 2 1 2 1 | 10 1 1 4 | 234 169 | (-) 27430 | -0.013400 |
| 2 1 2 1 | 12 1 1 4 | 236 169 | (+) 27899 | -0.008412 |
| 2 1 2 1 | 12 1 1 4 | 236 169 | (-) 27899 | -0.010940 |
| 2 1 2 1 | 1 3 1 4 | 225 171 | (-) 25371 | 0.007568 |
| 2 1 2 1 | 2 3 1 4 | 226 171 | (+) 25596 | -0.012279 |
| 2 1 2 1 | 2 3 1 4 | 226 171 | (-) 25596 | -0.016067 |
| 2 1 2 1 | 3 3 1 4 | 227 171 | (+) 25822 | 0.010025 |
| 2 1 2 1 | 3 3 1 4 | 227 171 | (-) 25822 | 0.011811 |
| 2 1 2 1 | 4 3 1 4 | 228 171 | (+) 26049 | 0.016289 |
| 2 1 2 1 | 4 3 1 4 | 228 171 | (-) 26049 | 0.020869 |
| 2 1 2 1 | 7 3 1 4 | 231 171 | (+) 26736 | 0.012339 |
| 2 1 2 1 | 7 3 1 4 | 231 171 | (-) 26736 | 0.015030 |
| 2 1 2 1 | 8 3 1 4 | 232 171 | (+) 26967 | 0.012257 |
| 2 1 2 1 | 8 3 1 4 | 232 171 | (-) 26967 | 0.015416 |
| 2 1 2 1 | 10 3 1 4 | 234 171 | (+) 27432 | 0.009021 |
| 2 1 2 1 | 10 3 1 4 | 234 171 | (-) 27432 | 0.011347 |
| 2 1 2 1 | 12 3 1 4 | 236 171 | (+) 27901 | 0.006701 |
| 2 1 2 1 | 12 3 1 4 | 236 171 | (-) 27901 | 0.008992 |
| 2 1 2 1 | 4 6 1 4 | 228 174 | (-) 26052 | -0.007381 |
| 2 1 2 1 | 2 7 1 4 | 226 175 | (-) 25600 | -0.006553 |
| 2 1 2 1 | 4 7 1 4 | 228 175 | (-) 26053 | 0.008789 |
| 2 1 2 1 | 8 7 1 4 | 232 175 | (-) 26971 | 0.006913 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (+) 32809 | -0.007597 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | -0.009104 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | (+) 33065 | 0.015663 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | 0.019002 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | -0.012852 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | -0.014660 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | (+) 33580 | -0.019847 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | (-) 33580 | -0.024142 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | (+) 34360 | -0.015840 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | (-) 34360 | -0.018731 |
| 3 1 3 1 | 8 1 1 4 | 263 169 | (+) 34622 | -0.013882 |
| 3 1 3 1 | 8 1 1 4 | 263 169 | (-) 34622 | -0.017118 |
| 3 1 3 1 | 10 1 1 4 | 265 169 | (+) 35149 | -0.010867 |
| 3 1 3 1 | 10 1 1 4 | 265 169 | (-) 35149 | -0.013400 |
| 3 1 3 1 | 12 1 1 4 | 267 169 | (+) 35680 | -0.008412 |
| 3 1 3 1 | 12 1 1 4 | 267 169 | (-) 35680 | -0.010940 |
| 3 1 3 1 | 1 3 1 4 | 256 171 | (-) 32811 | 0.007568 |
| 3 1 3 1 | 2 3 1 4 | 257 171 | (+) 33067 | -0.012279 |
| 3 1 3 1 | 2 3 1 4 | 257 171 | (-) 33067 | -0.016067 |
| 3 1 3 1 | 3 3 1 4 | 258 171 | (+) 33324 | 0.010025 |
| 3 1 3 1 | 3 3 1 4 | 258 171 | (-) 33324 | 0.011811 |
| 3 1 3 1 | 4 3 1 4 | 259 171 | (+) 33582 | 0.016289 |
| 3 1 3 1 | 4 3 1 4 | 259 171 | (-) 33582 | 0.020869 |
| 3 1 3 1 | 7 3 1 4 | 262 171 | (+) 34362 | 0.012339 |
| 3 1 3 1 | 7 3 1 4 | 262 171 | (-) 34362 | 0.015030 |
| 3 1 3 1 | 8 3 1 4 | 263 171 | (+) 34624 | 0.012257 |
| 3 1 3 1 | 8 3 1 4 | 263 171 | (-) 34624 | 0.015416 |
| 3 1 3 1 | 10 3 1 4 | 265 171 | (+) 35151 | 0.009021 |
| 3 1 3 1 | 10 3 1 4 | 265 171 | (-) 35151 | 0.011347 |
| 3 1 3 1 | 12 3 1 4 | 267 171 | (+) 35682 | 0.006701 |
| 3 1 3 1 | 12 3 1 4 | 267 171 | (-) 35682 | 0.008992 |
| 3 1 3 1 | 4 6 1 4 | 259 174 | (-) 33585 | -0.007381 |
| 3 1 3 1 | 2 7 1 4 | 257 175 | (-) 33071 | -0.006553 |
| 3 1 3 1 | 4 7 1 4 | 259 175 | (-) 33586 | 0.008789 |
| 3 1 3 1 | 8 7 1 4 | 263 175 | (-) 34628 | 0.006913 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9511
Printed all single excitations greater than 0.197602
Printed all double excitations greater than 0.006176
*******************************************************************************
--------------------------
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= 0.377913
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2980492559 8.1103328150
2 0.3703673928 10.0782094234
3 0.3768755303 10.2553048534
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.544560303106479
@@ 2 2 -106.472242166212752
@@ 2 3 -106.465734028710955
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1103 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1090 %
Double Excitation Contribution : 7.8910 %
||T1||/||T2|| : 3.4165
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 | | 0.760243 |
| 2 1 | 2 4 | 95 | | -0.517635 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 24 25 4 3 | 117 137 | 26773 | -0.072549 |
| 2 1 1 1 | 30 25 4 3 | 123 137 | 26779 | -0.070709 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9253
Printed all single excitations greater than 0.191947
Printed all double excitations greater than 0.056182
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0782 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1474 %
Double Excitation Contribution : 7.8526 %
||T1||/||T2|| : 3.4256
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 | | 0.536135 |
| 2 1 | 2 4 | 95 | | 0.700772 |
| 2 1 | 4 4 | 97 | | -0.284577 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 11 27 1 3 | 11 139 | 27059 | -0.064350 |
| 2 1 1 1 | 17 27 1 3 | 17 139 | 27065 | -0.062706 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9314
Printed all single excitations greater than 0.191987
Printed all double excitations greater than 0.056045
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.2553 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4074 %
Double Excitation Contribution : 7.5926 %
||T1||/||T2|| : 3.4887
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 | | 0.671740 |
| 1 2 | 3 1 | 127 | | -0.548542 |
| 1 2 | 7 1 | 131 | | -0.223548 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 15 1 4 | 20 183 | 35692 | -0.055541 |
| 1 1 2 1 | 39 14 1 4 | 163 182 | 35639 | -0.056679 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8991
Printed all single excitations greater than 0.192258
Printed all double excitations greater than 0.055109
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= 0.376876
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.298048 8.110309
2 0.370370 10.078268
3 0.376874 10.255276
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -106.465735096075363
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1103 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1091 %
Double Excitation Contribution : 7.8909 %
||T1||/||T2|| : 3.4165
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 | | 0.760243 |
| 2 1 | 2 4 | 95 | | -0.517635 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 24 25 4 3 | 117 137 | 26773 | -0.072548 |
| 2 1 1 1 | 30 25 4 3 | 123 137 | 26779 | -0.070709 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9253
Printed all single excitations greater than 0.191947
Printed all double excitations greater than 0.056182
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0783 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1502 %
Double Excitation Contribution : 7.8498 %
||T1||/||T2|| : 3.4262
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 | | 0.536145 |
| 2 1 | 2 4 | 95 | | 0.700773 |
| 2 1 | 4 4 | 97 | | -0.284589 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 11 27 1 3 | 11 139 | 27059 | -0.064334 |
| 2 1 1 1 | 17 27 1 3 | 17 139 | 27065 | -0.062695 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9314
Printed all single excitations greater than 0.191990
Printed all double excitations greater than 0.056035
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.2553 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4074 %
Double Excitation Contribution : 7.5926 %
||T1||/||T2|| : 3.4887
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 | | 0.671740 |
| 1 2 | 3 1 | 127 | | -0.548543 |
| 1 2 | 7 1 | 131 | | -0.223548 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 15 1 4 | 20 183 | 35692 | -0.055540 |
| 1 1 2 1 | 39 14 1 4 | 163 182 | 35639 | -0.056679 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8991
Printed all single excitations greater than 0.192258
Printed all double excitations greater than 0.055109
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= 0.370370
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.298052 8.110407
2 0.370370 10.078289
Converged root to diff. -0.000001 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -106.472239234256989
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1104 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1284 %
Double Excitation Contribution : 7.8716 %
||T1||/||T2|| : 3.4211
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 | | 0.760328 |
| 2 1 | 2 4 | 95 | | -0.517692 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 24 25 4 3 | 117 137 | 26773 | -0.072394 |
| 2 1 1 1 | 30 25 4 3 | 123 137 | 26779 | -0.070629 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9254
Printed all single excitations greater than 0.191967
Printed all double excitations greater than 0.056113
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0783 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1667 %
Double Excitation Contribution : 7.8333 %
||T1||/||T2|| : 3.4302
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 | | 0.536210 |
| 2 1 | 2 4 | 95 | | 0.700827 |
| 2 1 | 4 4 | 97 | | -0.284612 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 11 27 1 3 | 11 139 | 27059 | -0.064227 |
| 2 1 1 1 | 17 27 1 3 | 17 139 | 27065 | -0.062639 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9315
Printed all single excitations greater than 0.192007
Printed all double excitations greater than 0.055976
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.298052
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.298076 8.111048
Converged root to diff. -0.000024 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -106.544534011025362
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1110 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3043 %
Double Excitation Contribution : 7.6957 %
||T1||/||T2|| : 3.4633
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 | | 0.761165 |
| 2 1 | 2 4 | 95 | | -0.518059 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 24 25 4 3 | 117 137 | 26773 | -0.070946 |
| 2 1 1 1 | 30 25 4 3 | 123 137 | 26779 | -0.069892 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9261
Printed all single excitations greater than 0.192150
Printed all double excitations greater than 0.055482
*******************************************************************************
--------------------------
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= 0.372318
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2963113407 8.0630417385
2 0.3689838865 10.0405623028
3 0.3727254496 10.1423754141
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.546298218243919
@@ 2 2 -106.473625672479287
@@ 2 3 -106.469884109371463
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0630 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2744 %
Double Excitation Contribution (+/-): 0.7167 % / 2.0089 %
||T1||/||T2|| : 5.9740
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 | | 0.767869 |
| 2 1 | 2 4 | 95 | | -0.541275 |
| 2 1 | 4 4 | 97 | | 0.211266 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.036416 |
| 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.035692 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.197256
Printed all double excitations greater than 0.033019
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0406 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1823 %
Double Excitation Contribution (+/-): 0.7749 % / 2.0428 %
||T1||/||T2|| : 5.8728
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 | | -0.238342 |
| 1 2 | 3 1 | 127 | | 0.202610 |
| 2 1 | 1 4 | 94 | | 0.544695 |
| 2 1 | 2 4 | 95 | | 0.676205 |
| 2 1 | 4 4 | 97 | | -0.288903 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | -0.007919 |
| 2 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | 0.008357 |
| 2 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | -0.017331 |
| 2 1 1 1 | 19 25 4 3 | 112 137 | (-) 26768 | 0.009224 |
| 2 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | 0.019646 |
| 2 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | 0.007699 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.026709 |
| 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.026384 |
| 2 1 1 1 | 2 26 1 3 | 2 138 | (+) 26854 | -0.007370 |
| 2 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.007883 |
| 2 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | 0.014417 |
| 2 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.015713 |
| 2 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | -0.012481 |
| 2 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | 0.013528 |
| 2 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | -0.016621 |
| 2 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | 0.018851 |
| 2 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.015307 |
| 2 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.017269 |
| 2 1 1 1 | 9 26 1 3 | 9 138 | (+) 26861 | -0.009918 |
| 2 1 1 1 | 9 26 1 3 | 9 138 | (-) 26861 | 0.012112 |
| 2 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | -0.009189 |
| 2 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | 0.011028 |
| 2 1 1 1 | 13 26 1 3 | 13 138 | (+) 26865 | -0.007649 |
| 2 1 1 1 | 13 26 1 3 | 13 138 | (-) 26865 | 0.009510 |
| 2 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | -0.020926 |
| 2 1 1 1 | 6 27 1 3 | 6 139 | (-) 27054 | 0.010286 |
| 2 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | 0.023756 |
| 2 1 1 1 | 10 27 1 3 | 10 139 | (-) 27058 | 0.007406 |
| 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.031037 |
| 2 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | 0.030326 |
| 2 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | -0.006977 |
| 2 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | -0.015606 |
| 2 1 1 1 | 25 27 1 3 | 25 139 | (-) 27073 | 0.014430 |
| 2 1 1 1 | 28 27 1 3 | 28 139 | (-) 27076 | 0.006920 |
| 2 1 1 1 | 30 27 1 3 | 30 139 | (-) 27078 | 0.007124 |
| 2 1 1 1 | 1 27 2 3 | 32 139 | (-) 27080 | -0.010352 |
| 2 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | 0.010408 |
| 2 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | -0.017083 |
| 2 1 1 1 | 1 27 3 3 | 63 139 | (+) 27111 | -0.015818 |
| 2 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | 0.014998 |
| 2 1 1 1 | 2 27 3 3 | 64 139 | (+) 27112 | -0.014276 |
| 2 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | 0.022795 |
| 2 1 1 1 | 5 27 3 3 | 67 139 | (+) 27115 | -0.016901 |
| 2 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | 0.018869 |
| 2 1 1 1 | 6 27 3 3 | 68 139 | (+) 27116 | -0.012564 |
| 2 1 1 1 | 6 27 3 3 | 68 139 | (-) 27116 | 0.016024 |
| 2 1 1 1 | 8 27 3 3 | 70 139 | (+) 27118 | -0.010968 |
| 2 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | 0.013072 |
| 2 1 1 1 | 10 27 3 3 | 72 139 | (+) 27120 | -0.008860 |
| 2 1 1 1 | 10 27 3 3 | 72 139 | (-) 27120 | 0.010880 |
| 2 1 1 1 | 30 27 3 3 | 92 139 | (+) 27140 | -0.008248 |
| 2 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | 0.008954 |
| 2 1 1 1 | 31 27 3 3 | 93 139 | (+) 27141 | 0.016615 |
| 2 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | -0.018457 |
| 2 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | -0.013324 |
| 2 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | 0.014782 |
| 2 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | -0.020227 |
| 2 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | 0.023092 |
| 2 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | -0.016278 |
| 2 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | 0.018884 |
| 2 1 1 1 | 6 27 4 3 | 99 139 | (+) 27147 | -0.013373 |
| 2 1 1 1 | 6 27 4 3 | 99 139 | (-) 27147 | 0.015925 |
| 2 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | -0.010754 |
| 2 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | 0.013021 |
| 2 1 1 1 | 10 27 4 3 | 103 139 | (+) 27151 | -0.008515 |
| 2 1 1 1 | 10 27 4 3 | 103 139 | (-) 27151 | 0.010827 |
| 2 1 1 1 | 1 30 1 3 | 1 142 | (-) 27637 | -0.011152 |
| 2 1 1 1 | 17 30 2 3 | 48 142 | (-) 27684 | -0.008854 |
| 2 1 1 1 | 21 30 2 3 | 52 142 | (-) 27688 | -0.007448 |
| 2 1 1 1 | 15 30 3 3 | 77 142 | (-) 27713 | 0.007049 |
| 2 1 1 1 | 17 30 3 3 | 79 142 | (+) 27715 | 0.007938 |
| 2 1 1 1 | 17 30 3 3 | 79 142 | (-) 27715 | -0.009365 |
| 2 1 1 1 | 21 30 3 3 | 83 142 | (-) 27719 | -0.007234 |
| 2 1 1 1 | 18 15 1 4 | 18 183 | (-) 35690 | 0.007085 |
| 2 1 1 1 | 20 15 1 4 | 20 183 | (-) 35692 | -0.009310 |
| 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | -0.007308 |
| 2 1 1 1 | 24 15 1 4 | 24 183 | (-) 35696 | -0.006962 |
| 2 1 1 1 | 20 15 2 4 | 51 183 | (+) 35723 | 0.007012 |
| 2 1 1 1 | 20 15 2 4 | 51 183 | (-) 35723 | -0.008274 |
| 2 1 1 1 | 4 18 1 4 | 4 186 | (-) 36264 | 0.007807 |
| 2 1 1 1 | 4 18 2 4 | 35 186 | (-) 36295 | 0.007078 |
| 2 1 1 1 | 16 23 4 4 | 109 191 | (+) 37349 | -0.007218 |
| 2 1 1 1 | 30 32 2 4 | 61 200 | (+) 39065 | -0.007913 |
| 1 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | -0.007174 |
| 1 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | -0.013211 |
| 1 1 2 1 | 7 25 1 3 | 131 137 | (-) 26787 | 0.011900 |
| 1 1 2 1 | 14 25 1 3 | 138 137 | (-) 26794 | -0.008626 |
| 1 1 2 1 | 43 25 1 3 | 167 137 | (-) 26823 | 0.007355 |
| 1 1 2 1 | 44 25 1 3 | 168 137 | (+) 26824 | 0.022711 |
| 1 1 2 1 | 44 25 1 3 | 168 137 | (-) 26824 | -0.016344 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | (+) 26825 | -0.011318 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | (-) 26825 | 0.013494 |
| 1 1 2 1 | 46 25 1 3 | 170 137 | (+) 26826 | -0.019537 |
| 1 1 2 1 | 46 25 1 3 | 170 137 | (-) 26826 | 0.019094 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | (+) 26829 | -0.015172 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | (-) 26829 | 0.017353 |
| 1 1 2 1 | 50 25 1 3 | 174 137 | (+) 26830 | -0.010369 |
| 1 1 2 1 | 50 25 1 3 | 174 137 | (-) 26830 | 0.012159 |
| 1 1 2 1 | 52 25 1 3 | 176 137 | (+) 26832 | -0.009145 |
| 1 1 2 1 | 52 25 1 3 | 176 137 | (-) 26832 | 0.011063 |
| 1 1 2 1 | 54 25 1 3 | 178 137 | (+) 26834 | -0.007573 |
| 1 1 2 1 | 54 25 1 3 | 178 137 | (-) 26834 | 0.009540 |
| 1 1 2 1 | 28 26 1 3 | 152 138 | (+) 27004 | 0.007217 |
| 1 1 2 1 | 28 26 1 3 | 152 138 | (-) 27004 | -0.009352 |
| 1 1 2 1 | 34 26 1 3 | 158 138 | (+) 27010 | -0.007681 |
| 1 1 2 1 | 34 26 1 3 | 158 138 | (-) 27010 | 0.009953 |
| 1 1 2 1 | 30 28 1 3 | 154 140 | (+) 27398 | -0.007221 |
| 1 1 2 1 | 33 14 1 4 | 157 182 | (-) 35633 | 0.007428 |
| 1 1 2 1 | 35 14 1 4 | 159 182 | (-) 35635 | -0.009141 |
| 1 1 2 1 | 39 14 1 4 | 163 182 | (-) 35639 | -0.010398 |
| 1 1 2 1 | 45 14 1 4 | 169 182 | (-) 35645 | -0.008593 |
| 1 1 2 1 | 19 17 1 4 | 143 185 | (-) 36207 | 0.008358 |
| 1 1 2 1 | 23 17 1 4 | 147 185 | (-) 36211 | 0.008899 |
| 1 1 2 1 | 29 17 1 4 | 153 185 | (-) 36217 | 0.006826 |
| 4 1 3 1 | 5 29 1 3 | 185 141 | (-) 27625 | 0.008541 |
| 4 1 3 1 | 7 29 1 3 | 187 141 | (-) 27627 | -0.009570 |
| 4 1 3 1 | 11 29 1 3 | 191 141 | (-) 27631 | -0.011724 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.197162
Printed all double excitations greater than 0.006714
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.1424 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5423 %
Double Excitation Contribution (+/-): 0.6588 % / 1.7989 %
||T1||/||T2|| : 6.2999
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 | | 0.646066 |
| 1 2 | 3 1 | 127 | | -0.540221 |
| 1 2 | 7 1 | 131 | | -0.237458 |
| 2 1 | 1 4 | 94 | | 0.200147 |
| 2 1 | 2 4 | 95 | | 0.264684 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | -0.007306 |
| 2 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | 0.008101 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.010321 |
| 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.009792 |
| 2 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | 0.006936 |
| 2 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.006384 |
| 2 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | 0.007390 |
| 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.011131 |
| 2 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | 0.011703 |
| 2 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | 0.008382 |
| 2 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | 0.007409 |
| 2 1 1 1 | 31 27 3 3 | 93 139 | (+) 27141 | 0.006493 |
| 2 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | -0.007193 |
| 2 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | -0.007919 |
| 2 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | 0.009028 |
| 2 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | -0.006383 |
| 2 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | 0.007355 |
| 2 1 1 1 | 6 27 4 3 | 99 139 | (-) 27147 | 0.006277 |
| 2 1 1 1 | 15 14 4 4 | 108 182 | (-) 35584 | -0.008486 |
| 2 1 1 1 | 21 14 4 4 | 114 182 | (-) 35590 | 0.009016 |
| 2 1 1 1 | 17 15 1 4 | 17 183 | (-) 35689 | 0.008859 |
| 2 1 1 1 | 18 15 1 4 | 18 183 | (-) 35690 | -0.018533 |
| 2 1 1 1 | 19 15 1 4 | 19 183 | (-) 35691 | 0.015061 |
| 2 1 1 1 | 20 15 1 4 | 20 183 | (-) 35692 | 0.024808 |
| 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | 0.019702 |
| 2 1 1 1 | 24 15 1 4 | 24 183 | (-) 35696 | 0.018672 |
| 2 1 1 1 | 26 15 1 4 | 26 183 | (-) 35698 | 0.014748 |
| 2 1 1 1 | 28 15 1 4 | 28 183 | (-) 35700 | 0.010523 |
| 2 1 1 1 | 31 15 1 4 | 31 183 | (-) 35703 | 0.006998 |
| 2 1 1 1 | 2 15 2 4 | 33 183 | (-) 35705 | 0.007053 |
| 2 1 1 1 | 17 15 2 4 | 48 183 | (+) 35720 | -0.007171 |
| 2 1 1 1 | 17 15 2 4 | 48 183 | (-) 35720 | 0.008455 |
| 2 1 1 1 | 18 15 2 4 | 49 183 | (+) 35721 | 0.014890 |
| 2 1 1 1 | 18 15 2 4 | 49 183 | (-) 35721 | -0.017570 |
| 2 1 1 1 | 19 15 2 4 | 50 183 | (+) 35722 | -0.011814 |
| 2 1 1 1 | 19 15 2 4 | 50 183 | (-) 35722 | 0.013454 |
| 2 1 1 1 | 20 15 2 4 | 51 183 | (+) 35723 | -0.019040 |
| 2 1 1 1 | 20 15 2 4 | 51 183 | (-) 35723 | 0.022446 |
| 2 1 1 1 | 23 15 2 4 | 54 183 | (+) 35726 | -0.014380 |
| 2 1 1 1 | 23 15 2 4 | 54 183 | (-) 35726 | 0.016729 |
| 2 1 1 1 | 24 15 2 4 | 55 183 | (+) 35727 | -0.013452 |
| 2 1 1 1 | 24 15 2 4 | 55 183 | (-) 35727 | 0.015980 |
| 2 1 1 1 | 26 15 2 4 | 57 183 | (+) 35729 | -0.009972 |
| 2 1 1 1 | 26 15 2 4 | 57 183 | (-) 35729 | 0.011995 |
| 2 1 1 1 | 28 15 2 4 | 59 183 | (+) 35731 | -0.007355 |
| 2 1 1 1 | 28 15 2 4 | 59 183 | (-) 35731 | 0.008738 |
| 2 1 1 1 | 30 17 3 4 | 92 185 | (-) 36156 | 0.006990 |
| 2 1 1 1 | 5 17 4 4 | 98 185 | (-) 36162 | -0.007450 |
| 2 1 1 1 | 1 18 1 4 | 1 186 | (-) 36261 | -0.006934 |
| 2 1 1 1 | 2 18 1 4 | 2 186 | (-) 36262 | 0.014553 |
| 2 1 1 1 | 3 18 1 4 | 3 186 | (-) 36263 | -0.011789 |
| 2 1 1 1 | 4 18 1 4 | 4 186 | (-) 36264 | -0.020166 |
| 2 1 1 1 | 7 18 1 4 | 7 186 | (-) 36267 | -0.015437 |
| 2 1 1 1 | 8 18 1 4 | 8 186 | (-) 36268 | -0.015917 |
| 2 1 1 1 | 10 18 1 4 | 10 186 | (-) 36270 | -0.012085 |
| 2 1 1 1 | 12 18 1 4 | 12 186 | (-) 36272 | -0.008358 |
| 2 1 1 1 | 1 18 2 4 | 32 186 | (-) 36292 | -0.006832 |
| 2 1 1 1 | 2 18 2 4 | 33 186 | (+) 36293 | -0.011383 |
| 2 1 1 1 | 2 18 2 4 | 33 186 | (-) 36293 | 0.014448 |
| 2 1 1 1 | 3 18 2 4 | 34 186 | (+) 36294 | 0.008897 |
| 2 1 1 1 | 3 18 2 4 | 34 186 | (-) 36294 | -0.010539 |
| 2 1 1 1 | 4 18 2 4 | 35 186 | (+) 36295 | 0.015281 |
| 2 1 1 1 | 4 18 2 4 | 35 186 | (-) 36295 | -0.018914 |
| 2 1 1 1 | 7 18 2 4 | 38 186 | (+) 36298 | 0.010824 |
| 2 1 1 1 | 7 18 2 4 | 38 186 | (-) 36298 | -0.013029 |
| 2 1 1 1 | 8 18 2 4 | 39 186 | (+) 36299 | 0.011624 |
| 2 1 1 1 | 8 18 2 4 | 39 186 | (-) 36299 | -0.014083 |
| 2 1 1 1 | 10 18 2 4 | 41 186 | (+) 36301 | 0.008075 |
| 2 1 1 1 | 10 18 2 4 | 41 186 | (-) 36301 | -0.009919 |
| 2 1 1 1 | 12 18 2 4 | 43 186 | (-) 36303 | -0.006952 |
| 2 1 1 1 | 19 22 1 4 | 19 190 | (+) 37063 | 0.008645 |
| 2 1 1 1 | 21 22 1 4 | 21 190 | (+) 37065 | -0.007923 |
| 2 1 1 1 | 25 22 1 4 | 25 190 | (-) 37069 | 0.006468 |
| 2 1 1 1 | 16 22 3 4 | 78 190 | (-) 37122 | 0.006398 |
| 2 1 1 1 | 16 22 4 4 | 109 190 | (-) 37153 | 0.006734 |
| 2 1 1 1 | 16 23 4 4 | 109 191 | (+) 37349 | 0.019447 |
| 2 1 1 1 | 18 23 4 4 | 111 191 | (+) 37351 | -0.013179 |
| 2 1 1 1 | 21 23 4 4 | 114 191 | (+) 37354 | 0.006310 |
| 2 1 1 1 | 22 23 4 4 | 115 191 | (-) 37355 | -0.006851 |
| 2 1 1 1 | 28 23 4 4 | 121 191 | (-) 37361 | -0.007068 |
| 2 1 1 1 | 3 24 1 4 | 3 192 | (-) 37439 | -0.007587 |
| 2 1 1 1 | 30 32 2 4 | 61 200 | (+) 39065 | 0.020893 |
| 2 1 1 1 | 1 32 3 4 | 63 200 | (+) 39067 | -0.016101 |
| 2 1 1 1 | 2 33 4 4 | 95 201 | (+) 39295 | 0.006751 |
| 2 1 1 1 | 26 39 4 4 | 119 207 | (+) 40495 | -0.010637 |
| 2 1 1 1 | 28 39 4 4 | 121 207 | (+) 40497 | 0.008559 |
| 1 1 2 1 | 44 25 1 3 | 168 137 | (+) 26824 | 0.008521 |
| 1 1 2 1 | 44 25 1 3 | 168 137 | (-) 26824 | -0.006291 |
| 1 1 2 1 | 46 25 1 3 | 170 137 | (+) 26826 | -0.007112 |
| 1 1 2 1 | 46 25 1 3 | 170 137 | (-) 26826 | 0.007263 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | (-) 26829 | 0.006472 |
| 1 1 2 1 | 33 14 1 4 | 157 182 | (-) 35633 | -0.018006 |
| 1 1 2 1 | 34 14 1 4 | 158 182 | (-) 35634 | 0.008163 |
| 1 1 2 1 | 35 14 1 4 | 159 182 | (-) 35635 | 0.020720 |
| 1 1 2 1 | 39 14 1 4 | 163 182 | (-) 35639 | 0.026078 |
| 1 1 2 1 | 45 14 1 4 | 169 182 | (-) 35645 | 0.023758 |
| 1 1 2 1 | 50 14 1 4 | 174 182 | (-) 35650 | -0.012262 |
| 1 1 2 1 | 53 14 1 4 | 177 182 | (-) 35653 | 0.010677 |
| 1 1 2 1 | 17 17 1 4 | 141 185 | (+) 36205 | 0.006340 |
| 1 1 2 1 | 17 17 1 4 | 141 185 | (-) 36205 | 0.014075 |
| 1 1 2 1 | 19 17 1 4 | 143 185 | (-) 36207 | -0.016370 |
| 1 1 2 1 | 23 17 1 4 | 147 185 | (-) 36211 | -0.020529 |
| 1 1 2 1 | 29 17 1 4 | 153 185 | (-) 36217 | -0.018834 |
| 1 1 2 1 | 34 17 1 4 | 158 185 | (-) 36222 | 0.010004 |
| 1 1 2 1 | 37 17 1 4 | 161 185 | (-) 36225 | -0.008880 |
| 1 1 2 1 | 44 23 1 4 | 168 191 | (-) 37408 | -0.007308 |
| 1 1 2 1 | 48 23 1 4 | 172 191 | (-) 37412 | -0.006415 |
| 1 1 2 1 | 19 24 1 4 | 143 192 | (+) 37579 | -0.006524 |
| 4 1 3 1 | 4 14 1 4 | 184 182 | (-) 35660 | -0.007013 |
| 4 1 3 1 | 13 43 1 4 | 193 211 | (+) 41353 | 0.009375 |
| 4 1 3 1 | 15 43 1 4 | 195 211 | (+) 41355 | -0.007760 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9448
Printed all single excitations greater than 0.197527
Printed all double excitations greater than 0.006271
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= 0.372725
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.296315 8.063145
2 0.368988 10.040667
3 0.372729 10.142466
Converged root to diff. -0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -106.469880788083529
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0631 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2744 %
Double Excitation Contribution (+/-): 0.7167 % / 2.0089 %
||T1||/||T2|| : 5.9740
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 | | 0.767865 |
| 2 1 | 2 4 | 95 | | -0.541280 |
| 2 1 | 4 4 | 97 | | 0.211267 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.036416 |
| 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.035692 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.197256
Printed all double excitations greater than 0.033019
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0407 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1823 %
Double Excitation Contribution (+/-): 0.7749 % / 2.0428 %
||T1||/||T2|| : 5.8728
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 | | -0.238384 |
| 1 2 | 3 1 | 127 | | 0.202645 |
| 2 1 | 1 4 | 94 | | 0.544687 |
| 2 1 | 2 4 | 95 | | 0.676184 |
| 2 1 | 4 4 | 97 | | -0.288895 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | -0.007919 |
| 2 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | 0.008357 |
| 2 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | -0.017331 |
| 2 1 1 1 | 19 25 4 3 | 112 137 | (-) 26768 | 0.009224 |
| 2 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | 0.019646 |
| 2 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | 0.007698 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.026709 |
| 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.026384 |
| 2 1 1 1 | 2 26 1 3 | 2 138 | (+) 26854 | -0.007370 |
| 2 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.007882 |
| 2 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | 0.014416 |
| 2 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.015712 |
| 2 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | -0.012480 |
| 2 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | 0.013528 |
| 2 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | -0.016620 |
| 2 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | 0.018851 |
| 2 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.015307 |
| 2 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.017269 |
| 2 1 1 1 | 9 26 1 3 | 9 138 | (+) 26861 | -0.009917 |
| 2 1 1 1 | 9 26 1 3 | 9 138 | (-) 26861 | 0.012112 |
| 2 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | -0.009189 |
| 2 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | 0.011027 |
| 2 1 1 1 | 13 26 1 3 | 13 138 | (+) 26865 | -0.007649 |
| 2 1 1 1 | 13 26 1 3 | 13 138 | (-) 26865 | 0.009510 |
| 2 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | -0.020925 |
| 2 1 1 1 | 6 27 1 3 | 6 139 | (-) 27054 | 0.010286 |
| 2 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | 0.023756 |
| 2 1 1 1 | 10 27 1 3 | 10 139 | (-) 27058 | 0.007405 |
| 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.031036 |
| 2 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | 0.030325 |
| 2 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | -0.006977 |
| 2 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | -0.015605 |
| 2 1 1 1 | 25 27 1 3 | 25 139 | (-) 27073 | 0.014429 |
| 2 1 1 1 | 28 27 1 3 | 28 139 | (-) 27076 | 0.006920 |
| 2 1 1 1 | 30 27 1 3 | 30 139 | (-) 27078 | 0.007124 |
| 2 1 1 1 | 1 27 2 3 | 32 139 | (-) 27080 | -0.010352 |
| 2 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | 0.010408 |
| 2 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | -0.017082 |
| 2 1 1 1 | 1 27 3 3 | 63 139 | (+) 27111 | -0.015818 |
| 2 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | 0.014998 |
| 2 1 1 1 | 2 27 3 3 | 64 139 | (+) 27112 | -0.014276 |
| 2 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | 0.022795 |
| 2 1 1 1 | 5 27 3 3 | 67 139 | (+) 27115 | -0.016900 |
| 2 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | 0.018869 |
| 2 1 1 1 | 6 27 3 3 | 68 139 | (+) 27116 | -0.012564 |
| 2 1 1 1 | 6 27 3 3 | 68 139 | (-) 27116 | 0.016024 |
| 2 1 1 1 | 8 27 3 3 | 70 139 | (+) 27118 | -0.010968 |
| 2 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | 0.013072 |
| 2 1 1 1 | 10 27 3 3 | 72 139 | (+) 27120 | -0.008860 |
| 2 1 1 1 | 10 27 3 3 | 72 139 | (-) 27120 | 0.010880 |
| 2 1 1 1 | 30 27 3 3 | 92 139 | (+) 27140 | -0.008248 |
| 2 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | 0.008953 |
| 2 1 1 1 | 31 27 3 3 | 93 139 | (+) 27141 | 0.016614 |
| 2 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | -0.018457 |
| 2 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | -0.013323 |
| 2 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | 0.014782 |
| 2 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | -0.020226 |
| 2 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | 0.023092 |
| 2 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | -0.016277 |
| 2 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | 0.018883 |
| 2 1 1 1 | 6 27 4 3 | 99 139 | (+) 27147 | -0.013373 |
| 2 1 1 1 | 6 27 4 3 | 99 139 | (-) 27147 | 0.015924 |
| 2 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | -0.010753 |
| 2 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | 0.013020 |
| 2 1 1 1 | 10 27 4 3 | 103 139 | (+) 27151 | -0.008515 |
| 2 1 1 1 | 10 27 4 3 | 103 139 | (-) 27151 | 0.010826 |
| 2 1 1 1 | 1 30 1 3 | 1 142 | (-) 27637 | -0.011151 |
| 2 1 1 1 | 17 30 2 3 | 48 142 | (-) 27684 | -0.008854 |
| 2 1 1 1 | 21 30 2 3 | 52 142 | (-) 27688 | -0.007448 |
| 2 1 1 1 | 15 30 3 3 | 77 142 | (-) 27713 | 0.007049 |
| 2 1 1 1 | 17 30 3 3 | 79 142 | (+) 27715 | 0.007938 |
| 2 1 1 1 | 17 30 3 3 | 79 142 | (-) 27715 | -0.009364 |
| 2 1 1 1 | 21 30 3 3 | 83 142 | (-) 27719 | -0.007234 |
| 2 1 1 1 | 18 15 1 4 | 18 183 | (-) 35690 | 0.007086 |
| 2 1 1 1 | 20 15 1 4 | 20 183 | (-) 35692 | -0.009312 |
| 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | -0.007309 |
| 2 1 1 1 | 24 15 1 4 | 24 183 | (-) 35696 | -0.006964 |
| 2 1 1 1 | 20 15 2 4 | 51 183 | (+) 35723 | 0.007013 |
| 2 1 1 1 | 20 15 2 4 | 51 183 | (-) 35723 | -0.008276 |
| 2 1 1 1 | 4 18 1 4 | 4 186 | (-) 36264 | 0.007809 |
| 2 1 1 1 | 4 18 2 4 | 35 186 | (-) 36295 | 0.007079 |
| 2 1 1 1 | 16 23 4 4 | 109 191 | (+) 37349 | -0.007219 |
| 2 1 1 1 | 30 32 2 4 | 61 200 | (+) 39065 | -0.007914 |
| 1 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | -0.007174 |
| 1 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | -0.013210 |
| 1 1 2 1 | 7 25 1 3 | 131 137 | (-) 26787 | 0.011900 |
| 1 1 2 1 | 14 25 1 3 | 138 137 | (-) 26794 | -0.008626 |
| 1 1 2 1 | 43 25 1 3 | 167 137 | (-) 26823 | 0.007355 |
| 1 1 2 1 | 44 25 1 3 | 168 137 | (+) 26824 | 0.022711 |
| 1 1 2 1 | 44 25 1 3 | 168 137 | (-) 26824 | -0.016344 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | (+) 26825 | -0.011318 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | (-) 26825 | 0.013493 |
| 1 1 2 1 | 46 25 1 3 | 170 137 | (+) 26826 | -0.019536 |
| 1 1 2 1 | 46 25 1 3 | 170 137 | (-) 26826 | 0.019094 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | (+) 26829 | -0.015172 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | (-) 26829 | 0.017353 |
| 1 1 2 1 | 50 25 1 3 | 174 137 | (+) 26830 | -0.010369 |
| 1 1 2 1 | 50 25 1 3 | 174 137 | (-) 26830 | 0.012158 |
| 1 1 2 1 | 52 25 1 3 | 176 137 | (+) 26832 | -0.009145 |
| 1 1 2 1 | 52 25 1 3 | 176 137 | (-) 26832 | 0.011063 |
| 1 1 2 1 | 54 25 1 3 | 178 137 | (+) 26834 | -0.007573 |
| 1 1 2 1 | 54 25 1 3 | 178 137 | (-) 26834 | 0.009540 |
| 1 1 2 1 | 28 26 1 3 | 152 138 | (+) 27004 | 0.007216 |
| 1 1 2 1 | 28 26 1 3 | 152 138 | (-) 27004 | -0.009352 |
| 1 1 2 1 | 34 26 1 3 | 158 138 | (+) 27010 | -0.007680 |
| 1 1 2 1 | 34 26 1 3 | 158 138 | (-) 27010 | 0.009952 |
| 1 1 2 1 | 30 28 1 3 | 154 140 | (+) 27398 | -0.007221 |
| 1 1 2 1 | 33 14 1 4 | 157 182 | (-) 35633 | 0.007430 |
| 1 1 2 1 | 35 14 1 4 | 159 182 | (-) 35635 | -0.009142 |
| 1 1 2 1 | 39 14 1 4 | 163 182 | (-) 35639 | -0.010400 |
| 1 1 2 1 | 45 14 1 4 | 169 182 | (-) 35645 | -0.008594 |
| 1 1 2 1 | 19 17 1 4 | 143 185 | (-) 36207 | 0.008359 |
| 1 1 2 1 | 23 17 1 4 | 147 185 | (-) 36211 | 0.008900 |
| 1 1 2 1 | 29 17 1 4 | 153 185 | (-) 36217 | 0.006828 |
| 4 1 3 1 | 5 29 1 3 | 185 141 | (-) 27625 | 0.008541 |
| 4 1 3 1 | 7 29 1 3 | 187 141 | (-) 27627 | -0.009570 |
| 4 1 3 1 | 11 29 1 3 | 191 141 | (-) 27631 | -0.011724 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.197162
Printed all double excitations greater than 0.006714
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.1425 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5423 %
Double Excitation Contribution (+/-): 0.6588 % / 1.7989 %
||T1||/||T2|| : 6.2999
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 | | 0.646051 |
| 1 2 | 3 1 | 127 | | -0.540208 |
| 1 2 | 7 1 | 131 | | -0.237452 |
| 2 1 | 1 4 | 94 | | 0.200185 |
| 2 1 | 2 4 | 95 | | 0.264727 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | -0.007307 |
| 2 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | 0.008102 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.010323 |
| 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.009794 |
| 2 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | 0.006937 |
| 2 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.006385 |
| 2 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | 0.007392 |
| 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.011133 |
| 2 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | 0.011705 |
| 2 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | 0.008383 |
| 2 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | 0.007410 |
| 2 1 1 1 | 31 27 3 3 | 93 139 | (+) 27141 | 0.006494 |
| 2 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | -0.007194 |
| 2 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | -0.007920 |
| 2 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | 0.009030 |
| 2 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | -0.006384 |
| 2 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | 0.007356 |
| 2 1 1 1 | 6 27 4 3 | 99 139 | (-) 27147 | 0.006279 |
| 2 1 1 1 | 15 14 4 4 | 108 182 | (-) 35584 | -0.008486 |
| 2 1 1 1 | 21 14 4 4 | 114 182 | (-) 35590 | 0.009016 |
| 2 1 1 1 | 17 15 1 4 | 17 183 | (-) 35689 | 0.008859 |
| 2 1 1 1 | 18 15 1 4 | 18 183 | (-) 35690 | -0.018533 |
| 2 1 1 1 | 19 15 1 4 | 19 183 | (-) 35691 | 0.015060 |
| 2 1 1 1 | 20 15 1 4 | 20 183 | (-) 35692 | 0.024808 |
| 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | 0.019701 |
| 2 1 1 1 | 24 15 1 4 | 24 183 | (-) 35696 | 0.018672 |
| 2 1 1 1 | 26 15 1 4 | 26 183 | (-) 35698 | 0.014748 |
| 2 1 1 1 | 28 15 1 4 | 28 183 | (-) 35700 | 0.010523 |
| 2 1 1 1 | 31 15 1 4 | 31 183 | (-) 35703 | 0.006998 |
| 2 1 1 1 | 2 15 2 4 | 33 183 | (-) 35705 | 0.007053 |
| 2 1 1 1 | 17 15 2 4 | 48 183 | (+) 35720 | -0.007171 |
| 2 1 1 1 | 17 15 2 4 | 48 183 | (-) 35720 | 0.008455 |
| 2 1 1 1 | 18 15 2 4 | 49 183 | (+) 35721 | 0.014890 |
| 2 1 1 1 | 18 15 2 4 | 49 183 | (-) 35721 | -0.017569 |
| 2 1 1 1 | 19 15 2 4 | 50 183 | (+) 35722 | -0.011814 |
| 2 1 1 1 | 19 15 2 4 | 50 183 | (-) 35722 | 0.013454 |
| 2 1 1 1 | 20 15 2 4 | 51 183 | (+) 35723 | -0.019039 |
| 2 1 1 1 | 20 15 2 4 | 51 183 | (-) 35723 | 0.022446 |
| 2 1 1 1 | 23 15 2 4 | 54 183 | (+) 35726 | -0.014379 |
| 2 1 1 1 | 23 15 2 4 | 54 183 | (-) 35726 | 0.016729 |
| 2 1 1 1 | 24 15 2 4 | 55 183 | (+) 35727 | -0.013452 |
| 2 1 1 1 | 24 15 2 4 | 55 183 | (-) 35727 | 0.015979 |
| 2 1 1 1 | 26 15 2 4 | 57 183 | (+) 35729 | -0.009972 |
| 2 1 1 1 | 26 15 2 4 | 57 183 | (-) 35729 | 0.011995 |
| 2 1 1 1 | 28 15 2 4 | 59 183 | (+) 35731 | -0.007355 |
| 2 1 1 1 | 28 15 2 4 | 59 183 | (-) 35731 | 0.008737 |
| 2 1 1 1 | 30 17 3 4 | 92 185 | (-) 36156 | 0.006989 |
| 2 1 1 1 | 5 17 4 4 | 98 185 | (-) 36162 | -0.007450 |
| 2 1 1 1 | 1 18 1 4 | 1 186 | (-) 36261 | -0.006934 |
| 2 1 1 1 | 2 18 1 4 | 2 186 | (-) 36262 | 0.014553 |
| 2 1 1 1 | 3 18 1 4 | 3 186 | (-) 36263 | -0.011789 |
| 2 1 1 1 | 4 18 1 4 | 4 186 | (-) 36264 | -0.020166 |
| 2 1 1 1 | 7 18 1 4 | 7 186 | (-) 36267 | -0.015437 |
| 2 1 1 1 | 8 18 1 4 | 8 186 | (-) 36268 | -0.015917 |
| 2 1 1 1 | 10 18 1 4 | 10 186 | (-) 36270 | -0.012085 |
| 2 1 1 1 | 12 18 1 4 | 12 186 | (-) 36272 | -0.008357 |
| 2 1 1 1 | 1 18 2 4 | 32 186 | (-) 36292 | -0.006832 |
| 2 1 1 1 | 2 18 2 4 | 33 186 | (+) 36293 | -0.011383 |
| 2 1 1 1 | 2 18 2 4 | 33 186 | (-) 36293 | 0.014447 |
| 2 1 1 1 | 3 18 2 4 | 34 186 | (+) 36294 | 0.008897 |
| 2 1 1 1 | 3 18 2 4 | 34 186 | (-) 36294 | -0.010539 |
| 2 1 1 1 | 4 18 2 4 | 35 186 | (+) 36295 | 0.015280 |
| 2 1 1 1 | 4 18 2 4 | 35 186 | (-) 36295 | -0.018913 |
| 2 1 1 1 | 7 18 2 4 | 38 186 | (+) 36298 | 0.010824 |
| 2 1 1 1 | 7 18 2 4 | 38 186 | (-) 36298 | -0.013028 |
| 2 1 1 1 | 8 18 2 4 | 39 186 | (+) 36299 | 0.011624 |
| 2 1 1 1 | 8 18 2 4 | 39 186 | (-) 36299 | -0.014082 |
| 2 1 1 1 | 10 18 2 4 | 41 186 | (+) 36301 | 0.008075 |
| 2 1 1 1 | 10 18 2 4 | 41 186 | (-) 36301 | -0.009919 |
| 2 1 1 1 | 12 18 2 4 | 43 186 | (-) 36303 | -0.006951 |
| 2 1 1 1 | 19 22 1 4 | 19 190 | (+) 37063 | 0.008645 |
| 2 1 1 1 | 21 22 1 4 | 21 190 | (+) 37065 | -0.007923 |
| 2 1 1 1 | 25 22 1 4 | 25 190 | (-) 37069 | 0.006468 |
| 2 1 1 1 | 16 22 3 4 | 78 190 | (-) 37122 | 0.006398 |
| 2 1 1 1 | 16 22 4 4 | 109 190 | (-) 37153 | 0.006734 |
| 2 1 1 1 | 16 23 4 4 | 109 191 | (+) 37349 | 0.019447 |
| 2 1 1 1 | 18 23 4 4 | 111 191 | (+) 37351 | -0.013178 |
| 2 1 1 1 | 21 23 4 4 | 114 191 | (+) 37354 | 0.006310 |
| 2 1 1 1 | 22 23 4 4 | 115 191 | (-) 37355 | -0.006851 |
| 2 1 1 1 | 28 23 4 4 | 121 191 | (-) 37361 | -0.007068 |
| 2 1 1 1 | 3 24 1 4 | 3 192 | (-) 37439 | -0.007587 |
| 2 1 1 1 | 30 32 2 4 | 61 200 | (+) 39065 | 0.020893 |
| 2 1 1 1 | 1 32 3 4 | 63 200 | (+) 39067 | -0.016101 |
| 2 1 1 1 | 2 33 4 4 | 95 201 | (+) 39295 | 0.006751 |
| 2 1 1 1 | 26 39 4 4 | 119 207 | (+) 40495 | -0.010636 |
| 2 1 1 1 | 28 39 4 4 | 121 207 | (+) 40497 | 0.008559 |
| 1 1 2 1 | 44 25 1 3 | 168 137 | (+) 26824 | 0.008523 |
| 1 1 2 1 | 44 25 1 3 | 168 137 | (-) 26824 | -0.006292 |
| 1 1 2 1 | 46 25 1 3 | 170 137 | (+) 26826 | -0.007113 |
| 1 1 2 1 | 46 25 1 3 | 170 137 | (-) 26826 | 0.007264 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | (-) 26829 | 0.006473 |
| 1 1 2 1 | 33 14 1 4 | 157 182 | (-) 35633 | -0.018006 |
| 1 1 2 1 | 34 14 1 4 | 158 182 | (-) 35634 | 0.008163 |
| 1 1 2 1 | 35 14 1 4 | 159 182 | (-) 35635 | 0.020719 |
| 1 1 2 1 | 39 14 1 4 | 163 182 | (-) 35639 | 0.026077 |
| 1 1 2 1 | 45 14 1 4 | 169 182 | (-) 35645 | 0.023758 |
| 1 1 2 1 | 50 14 1 4 | 174 182 | (-) 35650 | -0.012261 |
| 1 1 2 1 | 53 14 1 4 | 177 182 | (-) 35653 | 0.010677 |
| 1 1 2 1 | 17 17 1 4 | 141 185 | (+) 36205 | 0.006340 |
| 1 1 2 1 | 17 17 1 4 | 141 185 | (-) 36205 | 0.014074 |
| 1 1 2 1 | 19 17 1 4 | 143 185 | (-) 36207 | -0.016369 |
| 1 1 2 1 | 23 17 1 4 | 147 185 | (-) 36211 | -0.020528 |
| 1 1 2 1 | 29 17 1 4 | 153 185 | (-) 36217 | -0.018834 |
| 1 1 2 1 | 34 17 1 4 | 158 185 | (-) 36222 | 0.010004 |
| 1 1 2 1 | 37 17 1 4 | 161 185 | (-) 36225 | -0.008880 |
| 1 1 2 1 | 44 23 1 4 | 168 191 | (-) 37408 | -0.007308 |
| 1 1 2 1 | 48 23 1 4 | 172 191 | (-) 37412 | -0.006415 |
| 1 1 2 1 | 19 24 1 4 | 143 192 | (+) 37579 | -0.006524 |
| 4 1 3 1 | 4 14 1 4 | 184 182 | (-) 35660 | -0.007013 |
| 4 1 3 1 | 13 43 1 4 | 193 211 | (+) 41353 | 0.009375 |
| 4 1 3 1 | 15 43 1 4 | 195 211 | (+) 41355 | -0.007759 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9448
Printed all single excitations greater than 0.197527
Printed all double excitations greater than 0.006271
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= 0.368988
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.296315 8.063135
2 0.368988 10.040665
Converged root to diff. 0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -106.473621891355890
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0631 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2774 %
Double Excitation Contribution (+/-): 0.7159 % / 2.0067 %
||T1||/||T2|| : 5.9774
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 | | 0.767869 |
| 2 1 | 2 4 | 95 | | -0.541304 |
| 2 1 | 4 4 | 97 | | 0.211274 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.036383 |
| 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.035673 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.197259
Printed all double excitations greater than 0.033001
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0407 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1854 %
Double Excitation Contribution (+/-): 0.7740 % / 2.0406 %
||T1||/||T2|| : 5.8762
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 | | -0.238371 |
| 1 2 | 3 1 | 127 | | 0.202656 |
| 2 1 | 1 4 | 94 | | 0.544735 |
| 2 1 | 2 4 | 95 | | 0.676172 |
| 2 1 | 4 4 | 97 | | -0.288894 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | -0.007917 |
| 2 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | 0.008356 |
| 2 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | -0.017308 |
| 2 1 1 1 | 19 25 4 3 | 112 137 | (-) 26768 | 0.009212 |
| 2 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | 0.019621 |
| 2 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | 0.007691 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.026685 |
| 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.026370 |
| 2 1 1 1 | 2 26 1 3 | 2 138 | (+) 26854 | -0.007360 |
| 2 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.007873 |
| 2 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | 0.014401 |
| 2 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.015697 |
| 2 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | -0.012468 |
| 2 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | 0.013516 |
| 2 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | -0.016608 |
| 2 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | 0.018838 |
| 2 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.015299 |
| 2 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.017261 |
| 2 1 1 1 | 9 26 1 3 | 9 138 | (+) 26861 | -0.009914 |
| 2 1 1 1 | 9 26 1 3 | 9 138 | (-) 26861 | 0.012108 |
| 2 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | -0.009188 |
| 2 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | 0.011026 |
| 2 1 1 1 | 13 26 1 3 | 13 138 | (+) 26865 | -0.007648 |
| 2 1 1 1 | 13 26 1 3 | 13 138 | (-) 26865 | 0.009509 |
| 2 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | -0.020899 |
| 2 1 1 1 | 6 27 1 3 | 6 139 | (-) 27054 | 0.010276 |
| 2 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | 0.023731 |
| 2 1 1 1 | 10 27 1 3 | 10 139 | (-) 27058 | 0.007397 |
| 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.031011 |
| 2 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | 0.030309 |
| 2 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | -0.006976 |
| 2 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | -0.015601 |
| 2 1 1 1 | 25 27 1 3 | 25 139 | (-) 27073 | 0.014426 |
| 2 1 1 1 | 28 27 1 3 | 28 139 | (-) 27076 | 0.006919 |
| 2 1 1 1 | 30 27 1 3 | 30 139 | (-) 27078 | 0.007122 |
| 2 1 1 1 | 1 27 2 3 | 32 139 | (-) 27080 | -0.010353 |
| 2 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | 0.010399 |
| 2 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | -0.017066 |
| 2 1 1 1 | 1 27 3 3 | 63 139 | (+) 27111 | -0.015806 |
| 2 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | 0.014986 |
| 2 1 1 1 | 2 27 3 3 | 64 139 | (+) 27112 | -0.014266 |
| 2 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | 0.022779 |
| 2 1 1 1 | 5 27 3 3 | 67 139 | (+) 27115 | -0.016892 |
| 2 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | 0.018859 |
| 2 1 1 1 | 6 27 3 3 | 68 139 | (+) 27116 | -0.012560 |
| 2 1 1 1 | 6 27 3 3 | 68 139 | (-) 27116 | 0.016017 |
| 2 1 1 1 | 8 27 3 3 | 70 139 | (+) 27118 | -0.010966 |
| 2 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | 0.013069 |
| 2 1 1 1 | 10 27 3 3 | 72 139 | (+) 27120 | -0.008859 |
| 2 1 1 1 | 10 27 3 3 | 72 139 | (-) 27120 | 0.010878 |
| 2 1 1 1 | 30 27 3 3 | 92 139 | (+) 27140 | -0.008239 |
| 2 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | 0.008944 |
| 2 1 1 1 | 31 27 3 3 | 93 139 | (+) 27141 | 0.016599 |
| 2 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | -0.018440 |
| 2 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | -0.013312 |
| 2 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | 0.014771 |
| 2 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | -0.020211 |
| 2 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | 0.023076 |
| 2 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | -0.016268 |
| 2 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | 0.018874 |
| 2 1 1 1 | 6 27 4 3 | 99 139 | (+) 27147 | -0.013367 |
| 2 1 1 1 | 6 27 4 3 | 99 139 | (-) 27147 | 0.015918 |
| 2 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | -0.010751 |
| 2 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | 0.013018 |
| 2 1 1 1 | 10 27 4 3 | 103 139 | (+) 27151 | -0.008513 |
| 2 1 1 1 | 10 27 4 3 | 103 139 | (-) 27151 | 0.010825 |
| 2 1 1 1 | 1 30 1 3 | 1 142 | (-) 27637 | -0.011147 |
| 2 1 1 1 | 17 30 2 3 | 48 142 | (-) 27684 | -0.008848 |
| 2 1 1 1 | 21 30 2 3 | 52 142 | (-) 27688 | -0.007445 |
| 2 1 1 1 | 15 30 3 3 | 77 142 | (-) 27713 | 0.007044 |
| 2 1 1 1 | 17 30 3 3 | 79 142 | (+) 27715 | 0.007933 |
| 2 1 1 1 | 17 30 3 3 | 79 142 | (-) 27715 | -0.009360 |
| 2 1 1 1 | 21 30 3 3 | 83 142 | (-) 27719 | -0.007231 |
| 2 1 1 1 | 18 15 1 4 | 18 183 | (-) 35690 | 0.007079 |
| 2 1 1 1 | 20 15 1 4 | 20 183 | (-) 35692 | -0.009308 |
| 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | -0.007305 |
| 2 1 1 1 | 24 15 1 4 | 24 183 | (-) 35696 | -0.006961 |
| 2 1 1 1 | 20 15 2 4 | 51 183 | (+) 35723 | 0.007008 |
| 2 1 1 1 | 20 15 2 4 | 51 183 | (-) 35723 | -0.008271 |
| 2 1 1 1 | 4 18 1 4 | 4 186 | (-) 36264 | 0.007805 |
| 2 1 1 1 | 4 18 2 4 | 35 186 | (-) 36295 | 0.007077 |
| 2 1 1 1 | 16 23 4 4 | 109 191 | (+) 37349 | -0.007210 |
| 2 1 1 1 | 30 32 2 4 | 61 200 | (+) 39065 | -0.007908 |
| 1 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | -0.007172 |
| 1 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | -0.013207 |
| 1 1 2 1 | 7 25 1 3 | 131 137 | (-) 26787 | 0.011898 |
| 1 1 2 1 | 14 25 1 3 | 138 137 | (-) 26794 | -0.008626 |
| 1 1 2 1 | 43 25 1 3 | 167 137 | (-) 26823 | 0.007346 |
| 1 1 2 1 | 44 25 1 3 | 168 137 | (+) 26824 | 0.022687 |
| 1 1 2 1 | 44 25 1 3 | 168 137 | (-) 26824 | -0.016328 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | (+) 26825 | -0.011305 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | (-) 26825 | 0.013481 |
| 1 1 2 1 | 46 25 1 3 | 170 137 | (+) 26826 | -0.019521 |
| 1 1 2 1 | 46 25 1 3 | 170 137 | (-) 26826 | 0.019081 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | (+) 26829 | -0.015163 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | (-) 26829 | 0.017345 |
| 1 1 2 1 | 50 25 1 3 | 174 137 | (+) 26830 | -0.010364 |
| 1 1 2 1 | 50 25 1 3 | 174 137 | (-) 26830 | 0.012155 |
| 1 1 2 1 | 52 25 1 3 | 176 137 | (+) 26832 | -0.009143 |
| 1 1 2 1 | 52 25 1 3 | 176 137 | (-) 26832 | 0.011062 |
| 1 1 2 1 | 54 25 1 3 | 178 137 | (+) 26834 | -0.007572 |
| 1 1 2 1 | 54 25 1 3 | 178 137 | (-) 26834 | 0.009539 |
| 1 1 2 1 | 28 26 1 3 | 152 138 | (+) 27004 | 0.007212 |
| 1 1 2 1 | 28 26 1 3 | 152 138 | (-) 27004 | -0.009348 |
| 1 1 2 1 | 34 26 1 3 | 158 138 | (+) 27010 | -0.007677 |
| 1 1 2 1 | 34 26 1 3 | 158 138 | (-) 27010 | 0.009949 |
| 1 1 2 1 | 30 28 1 3 | 154 140 | (+) 27398 | -0.007217 |
| 1 1 2 1 | 33 14 1 4 | 157 182 | (-) 35633 | 0.007420 |
| 1 1 2 1 | 35 14 1 4 | 159 182 | (-) 35635 | -0.009132 |
| 1 1 2 1 | 39 14 1 4 | 163 182 | (-) 35639 | -0.010391 |
| 1 1 2 1 | 45 14 1 4 | 169 182 | (-) 35645 | -0.008589 |
| 1 1 2 1 | 19 17 1 4 | 143 185 | (-) 36207 | 0.008352 |
| 1 1 2 1 | 23 17 1 4 | 147 185 | (-) 36211 | 0.008895 |
| 1 1 2 1 | 29 17 1 4 | 153 185 | (-) 36217 | 0.006826 |
| 4 1 3 1 | 5 29 1 3 | 185 141 | (-) 27625 | 0.008537 |
| 4 1 3 1 | 7 29 1 3 | 187 141 | (-) 27627 | -0.009563 |
| 4 1 3 1 | 11 29 1 3 | 191 141 | (-) 27631 | -0.011719 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.197165
Printed all double excitations greater than 0.006711
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.296315
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.296304 8.062854
Converged root to diff. 0.000010 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -106.546305106988086
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0629 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3418 %
Double Excitation Contribution (+/-): 0.6994 % / 1.9588 %
||T1||/||T2|| : 6.0514
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 | | 0.768222 |
| 2 1 | 2 4 | 95 | | -0.541391 |
| 2 1 | 4 4 | 97 | | 0.211264 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.035628 |
| 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.035280 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.197324
Printed all double excitations greater than 0.032608
*******************************************************************************
--------------------------
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= 0.377913
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2980492559 8.1103328150
2 0.3703673928 10.0782094234
3 0.3768755303 10.2553048534
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.544560303106465
@@ 3 2 -106.472242166212752
@@ 3 3 -106.465734028710969
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1103 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1090 %
Double Excitation Contribution : 7.8910 %
||T1||/||T2|| : 3.4165
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 | | 0.760243 |
| 3 1 | 2 4 | 95 | | -0.517635 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 24 25 4 3 | 117 137 | 26773 | -0.072549 |
| 3 1 1 1 | 30 25 4 3 | 123 137 | 26779 | -0.070709 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9253
Printed all single excitations greater than 0.191947
Printed all double excitations greater than 0.056182
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0782 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1474 %
Double Excitation Contribution : 7.8526 %
||T1||/||T2|| : 3.4256
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 | | 0.536135 |
| 3 1 | 2 4 | 95 | | 0.700772 |
| 3 1 | 4 4 | 97 | | -0.284577 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 27 1 3 | 11 139 | 27059 | -0.064350 |
| 3 1 1 1 | 17 27 1 3 | 17 139 | 27065 | -0.062706 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9314
Printed all single excitations greater than 0.191987
Printed all double excitations greater than 0.056045
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.2553 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4074 %
Double Excitation Contribution : 7.5926 %
||T1||/||T2|| : 3.4887
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 | | 0.671740 |
| 1 3 | 3 1 | 143 | | -0.548542 |
| 1 3 | 7 1 | 147 | | -0.223548 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 38 2 4 | 35 206 | 40215 | -0.056679 |
| 3 1 1 1 | 26 38 4 4 | 119 206 | 40299 | -0.055541 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8991
Printed all single excitations greater than 0.192258
Printed all double excitations greater than 0.055109
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= 0.376876
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.298048 8.110309
2 0.370370 10.078268
3 0.376874 10.255276
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -106.465735096075377
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1103 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1091 %
Double Excitation Contribution : 7.8909 %
||T1||/||T2|| : 3.4165
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 | | 0.760243 |
| 3 1 | 2 4 | 95 | | -0.517635 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 24 25 4 3 | 117 137 | 26773 | -0.072548 |
| 3 1 1 1 | 30 25 4 3 | 123 137 | 26779 | -0.070709 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9253
Printed all single excitations greater than 0.191947
Printed all double excitations greater than 0.056182
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0783 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1502 %
Double Excitation Contribution : 7.8498 %
||T1||/||T2|| : 3.4262
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 | | 0.536145 |
| 3 1 | 2 4 | 95 | | 0.700773 |
| 3 1 | 4 4 | 97 | | -0.284589 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 27 1 3 | 11 139 | 27059 | -0.064334 |
| 3 1 1 1 | 17 27 1 3 | 17 139 | 27065 | -0.062695 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9314
Printed all single excitations greater than 0.191990
Printed all double excitations greater than 0.056035
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.2553 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4074 %
Double Excitation Contribution : 7.5926 %
||T1||/||T2|| : 3.4887
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 | | 0.671740 |
| 1 3 | 3 1 | 143 | | -0.548543 |
| 1 3 | 7 1 | 147 | | -0.223548 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 38 2 4 | 35 206 | 40215 | -0.056679 |
| 3 1 1 1 | 26 38 4 4 | 119 206 | 40299 | -0.055540 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8991
Printed all single excitations greater than 0.192258
Printed all double excitations greater than 0.055109
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= 0.370370
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.298052 8.110407
2 0.370370 10.078289
Converged root to diff. -0.000001 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -106.472239234257003
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1104 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1284 %
Double Excitation Contribution : 7.8716 %
||T1||/||T2|| : 3.4211
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 | | 0.760328 |
| 3 1 | 2 4 | 95 | | -0.517692 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 24 25 4 3 | 117 137 | 26773 | -0.072394 |
| 3 1 1 1 | 30 25 4 3 | 123 137 | 26779 | -0.070629 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9254
Printed all single excitations greater than 0.191967
Printed all double excitations greater than 0.056113
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0783 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1667 %
Double Excitation Contribution : 7.8333 %
||T1||/||T2|| : 3.4302
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 | | 0.536210 |
| 3 1 | 2 4 | 95 | | 0.700827 |
| 3 1 | 4 4 | 97 | | -0.284612 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 27 1 3 | 11 139 | 27059 | -0.064227 |
| 3 1 1 1 | 17 27 1 3 | 17 139 | 27065 | -0.062639 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9315
Printed all single excitations greater than 0.192007
Printed all double excitations greater than 0.055976
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.298052
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.298076 8.111048
Converged root to diff. -0.000024 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -106.544534011025362
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1110 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3043 %
Double Excitation Contribution : 7.6957 %
||T1||/||T2|| : 3.4633
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 | | 0.761165 |
| 3 1 | 2 4 | 95 | | -0.518059 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 24 25 4 3 | 117 137 | 26773 | -0.070946 |
| 3 1 1 1 | 30 25 4 3 | 123 137 | 26779 | -0.069892 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9261
Printed all single excitations greater than 0.192150
Printed all double excitations greater than 0.055482
*******************************************************************************
--------------------------
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= 0.372318
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2963113407 8.0630417385
2 0.3689838865 10.0405623028
3 0.3727254496 10.1423754141
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.546298218243919
@@ 3 2 -106.473625672479287
@@ 3 3 -106.469884109371478
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0630 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2744 %
Double Excitation Contribution (+/-): 0.7167 % / 2.0089 %
||T1||/||T2|| : 5.9740
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 | | 0.767869 |
| 3 1 | 2 4 | 95 | | -0.541275 |
| 3 1 | 4 4 | 97 | | 0.211266 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.036416 |
| 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.035692 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.197256
Printed all double excitations greater than 0.033019
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0406 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1823 %
Double Excitation Contribution (+/-): 0.7749 % / 2.0428 %
||T1||/||T2|| : 5.8728
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 | | -0.238342 |
| 1 3 | 3 1 | 143 | | 0.202610 |
| 3 1 | 1 4 | 94 | | 0.544695 |
| 3 1 | 2 4 | 95 | | 0.676205 |
| 3 1 | 4 4 | 97 | | -0.288903 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | -0.007919 |
| 3 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | 0.008357 |
| 3 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | -0.017331 |
| 3 1 1 1 | 19 25 4 3 | 112 137 | (-) 26768 | 0.009224 |
| 3 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | 0.019646 |
| 3 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | 0.007699 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.026709 |
| 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.026384 |
| 3 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.007355 |
| 3 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | 0.022711 |
| 3 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.016344 |
| 3 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | -0.011318 |
| 3 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | 0.013494 |
| 3 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | -0.019537 |
| 3 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | 0.019094 |
| 3 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.015172 |
| 3 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.017353 |
| 3 1 1 1 | 9 26 1 3 | 9 138 | (+) 26861 | -0.010369 |
| 3 1 1 1 | 9 26 1 3 | 9 138 | (-) 26861 | 0.012159 |
| 3 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | -0.009145 |
| 3 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | 0.011063 |
| 3 1 1 1 | 13 26 1 3 | 13 138 | (+) 26865 | -0.007573 |
| 3 1 1 1 | 13 26 1 3 | 13 138 | (-) 26865 | 0.009540 |
| 3 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | -0.020926 |
| 3 1 1 1 | 6 27 1 3 | 6 139 | (-) 27054 | 0.010286 |
| 3 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | 0.023756 |
| 3 1 1 1 | 10 27 1 3 | 10 139 | (-) 27058 | 0.007406 |
| 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.031037 |
| 3 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | 0.030326 |
| 3 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | -0.006977 |
| 3 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | -0.015606 |
| 3 1 1 1 | 25 27 1 3 | 25 139 | (-) 27073 | 0.014430 |
| 3 1 1 1 | 28 27 1 3 | 28 139 | (-) 27076 | 0.006920 |
| 3 1 1 1 | 30 27 1 3 | 30 139 | (-) 27078 | 0.007124 |
| 3 1 1 1 | 1 27 2 3 | 32 139 | (-) 27080 | -0.010352 |
| 3 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | 0.008954 |
| 3 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | -0.018457 |
| 3 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | 0.014782 |
| 3 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | 0.023092 |
| 3 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | 0.018884 |
| 3 1 1 1 | 6 27 3 3 | 68 139 | (-) 27116 | 0.015925 |
| 3 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | 0.013021 |
| 3 1 1 1 | 10 27 3 3 | 72 139 | (-) 27120 | 0.010827 |
| 3 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | 0.010408 |
| 3 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | -0.017083 |
| 3 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | -0.015818 |
| 3 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | 0.014998 |
| 3 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | -0.014276 |
| 3 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | 0.022795 |
| 3 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | -0.016901 |
| 3 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | 0.018869 |
| 3 1 1 1 | 6 27 4 3 | 99 139 | (+) 27147 | -0.012564 |
| 3 1 1 1 | 6 27 4 3 | 99 139 | (-) 27147 | 0.016024 |
| 3 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | -0.010968 |
| 3 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | 0.013072 |
| 3 1 1 1 | 10 27 4 3 | 103 139 | (+) 27151 | -0.008860 |
| 3 1 1 1 | 10 27 4 3 | 103 139 | (-) 27151 | 0.010880 |
| 3 1 1 1 | 1 30 1 3 | 1 142 | (-) 27637 | -0.011152 |
| 3 1 1 1 | 15 30 2 3 | 46 142 | (-) 27682 | 0.007049 |
| 3 1 1 1 | 17 30 2 3 | 48 142 | (-) 27684 | -0.009365 |
| 3 1 1 1 | 21 30 2 3 | 52 142 | (-) 27688 | -0.007234 |
| 3 1 1 1 | 17 30 3 3 | 79 142 | (-) 27715 | -0.008854 |
| 3 1 1 1 | 21 30 3 3 | 83 142 | (-) 27719 | -0.007448 |
| 3 1 1 1 | 29 38 1 4 | 29 206 | (-) 40209 | 0.007428 |
| 3 1 1 1 | 31 38 1 4 | 31 206 | (-) 40211 | -0.009141 |
| 3 1 1 1 | 4 38 2 4 | 35 206 | (-) 40215 | -0.010398 |
| 3 1 1 1 | 10 38 2 4 | 41 206 | (-) 40221 | -0.008593 |
| 3 1 1 1 | 26 38 3 4 | 88 206 | (-) 40268 | -0.008274 |
| 3 1 1 1 | 24 38 4 4 | 117 206 | (-) 40297 | 0.007085 |
| 3 1 1 1 | 26 38 4 4 | 119 206 | (-) 40299 | -0.009310 |
| 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | -0.007308 |
| 3 1 1 1 | 30 38 4 4 | 123 206 | (-) 40303 | -0.006962 |
| 3 1 1 1 | 15 41 1 4 | 15 209 | (-) 40783 | 0.008358 |
| 3 1 1 1 | 19 41 1 4 | 19 209 | (-) 40787 | 0.008899 |
| 3 1 1 1 | 25 41 1 4 | 25 209 | (-) 40793 | 0.006826 |
| 3 1 1 1 | 10 41 3 4 | 72 209 | (-) 40840 | 0.007078 |
| 3 1 1 1 | 10 41 4 4 | 103 209 | (-) 40871 | 0.007807 |
| 4 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | -0.007174 |
| 4 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | -0.013211 |
| 4 1 2 1 | 7 25 1 3 | 131 137 | (-) 26787 | 0.011900 |
| 4 1 2 1 | 14 25 1 3 | 138 137 | (-) 26794 | -0.008626 |
| 4 1 2 1 | 5 55 1 4 | 129 223 | (+) 43641 | -0.007913 |
| 1 1 3 1 | 27 25 1 3 | 167 137 | (-) 26823 | 0.007883 |
| 1 1 3 1 | 28 25 1 3 | 168 137 | (-) 26824 | -0.015713 |
| 1 1 3 1 | 29 25 1 3 | 169 137 | (-) 26825 | 0.013528 |
| 1 1 3 1 | 30 25 1 3 | 170 137 | (-) 26826 | 0.018851 |
| 1 1 3 1 | 33 25 1 3 | 173 137 | (-) 26829 | 0.017269 |
| 1 1 3 1 | 34 25 1 3 | 174 137 | (-) 26830 | 0.012112 |
| 1 1 3 1 | 36 25 1 3 | 176 137 | (-) 26832 | 0.011028 |
| 1 1 3 1 | 38 25 1 3 | 178 137 | (-) 26834 | 0.009510 |
| 1 1 3 1 | 12 26 1 3 | 152 138 | (+) 27004 | 0.007217 |
| 1 1 3 1 | 12 26 1 3 | 152 138 | (-) 27004 | -0.009352 |
| 1 1 3 1 | 18 26 1 3 | 158 138 | (+) 27010 | -0.007681 |
| 1 1 3 1 | 18 26 1 3 | 158 138 | (-) 27010 | 0.009953 |
| 1 1 3 1 | 45 28 1 3 | 185 140 | (+) 27429 | -0.007221 |
| 1 1 3 1 | 45 29 1 3 | 185 141 | (-) 27625 | 0.008541 |
| 1 1 3 1 | 47 29 1 3 | 187 141 | (-) 27627 | -0.009570 |
| 1 1 3 1 | 51 29 1 3 | 191 141 | (-) 27631 | -0.011724 |
| 1 1 3 1 | 37 46 1 4 | 177 214 | (+) 41925 | -0.007218 |
| 4 2 1 1 | 6 8 3 4 | 38 101 | (+) 68694 | 0.007370 |
| 4 2 1 1 | 7 8 3 4 | 39 101 | (+) 68695 | -0.014417 |
| 4 2 1 1 | 8 8 3 4 | 40 101 | (+) 68696 | 0.012481 |
| 4 2 1 1 | 9 8 3 4 | 41 101 | (+) 68697 | 0.016621 |
| 4 2 1 1 | 12 8 3 4 | 44 101 | (+) 68700 | 0.015307 |
| 4 2 1 1 | 13 8 3 4 | 45 101 | (+) 68701 | 0.009918 |
| 4 2 1 1 | 15 8 3 4 | 47 101 | (+) 68703 | 0.009189 |
| 4 2 1 1 | 1 8 4 4 | 49 101 | (+) 68705 | 0.007649 |
| 2 2 3 1 | 13 9 1 4 | 108 102 | (+) 68890 | 0.008248 |
| 2 2 3 1 | 14 9 1 4 | 109 102 | (+) 68891 | -0.016615 |
| 2 2 3 1 | 15 9 1 4 | 110 102 | (+) 68892 | 0.013324 |
| 2 2 3 1 | 16 9 1 4 | 111 102 | (+) 68893 | 0.020227 |
| 2 2 3 1 | 19 9 1 4 | 114 102 | (+) 68896 | 0.016278 |
| 2 2 3 1 | 20 9 1 4 | 115 102 | (+) 68897 | 0.013373 |
| 2 2 3 1 | 22 9 1 4 | 117 102 | (+) 68899 | 0.010754 |
| 2 2 3 1 | 24 9 1 4 | 119 102 | (+) 68901 | 0.008515 |
| 2 2 3 1 | 30 12 1 4 | 125 105 | (+) 69285 | -0.007938 |
| 4 1 1 2 | 7 30 4 1 | 55 154 | (+) 75389 | -0.007012 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.197162
Printed all double excitations greater than 0.006714
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.1424 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5423 %
Double Excitation Contribution (+/-): 0.6588 % / 1.7989 %
||T1||/||T2|| : 6.2999
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 | | 0.646066 |
| 1 3 | 3 1 | 143 | | -0.540221 |
| 1 3 | 7 1 | 147 | | -0.237458 |
| 3 1 | 1 4 | 94 | | 0.200147 |
| 3 1 | 2 4 | 95 | | 0.264684 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | -0.007306 |
| 3 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | 0.008101 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.010321 |
| 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.009792 |
| 3 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | 0.008521 |
| 3 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.006291 |
| 3 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | -0.007112 |
| 3 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | 0.007263 |
| 3 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.006472 |
| 3 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | 0.007390 |
| 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.011131 |
| 3 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | 0.011703 |
| 3 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | -0.007193 |
| 3 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | 0.009028 |
| 3 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | 0.007355 |
| 3 1 1 1 | 6 27 3 3 | 68 139 | (-) 27116 | 0.006277 |
| 3 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | 0.008382 |
| 3 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | 0.007409 |
| 3 1 1 1 | 29 38 1 4 | 29 206 | (-) 40209 | -0.018006 |
| 3 1 1 1 | 30 38 1 4 | 30 206 | (-) 40210 | 0.008163 |
| 3 1 1 1 | 31 38 1 4 | 31 206 | (-) 40211 | 0.020720 |
| 3 1 1 1 | 4 38 2 4 | 35 206 | (-) 40215 | 0.026078 |
| 3 1 1 1 | 10 38 2 4 | 41 206 | (-) 40221 | 0.023758 |
| 3 1 1 1 | 15 38 2 4 | 46 206 | (-) 40226 | -0.012262 |
| 3 1 1 1 | 18 38 2 4 | 49 206 | (-) 40229 | 0.010677 |
| 3 1 1 1 | 25 38 2 4 | 56 206 | (-) 40236 | -0.007013 |
| 3 1 1 1 | 23 38 3 4 | 85 206 | (-) 40265 | 0.008455 |
| 3 1 1 1 | 24 38 3 4 | 86 206 | (-) 40266 | -0.017570 |
| 3 1 1 1 | 25 38 3 4 | 87 206 | (-) 40267 | 0.013454 |
| 3 1 1 1 | 26 38 3 4 | 88 206 | (-) 40268 | 0.022446 |
| 3 1 1 1 | 29 38 3 4 | 91 206 | (-) 40271 | 0.016729 |
| 3 1 1 1 | 30 38 3 4 | 92 206 | (-) 40272 | 0.015980 |
| 3 1 1 1 | 1 38 4 4 | 94 206 | (-) 40274 | 0.011995 |
| 3 1 1 1 | 3 38 4 4 | 96 206 | (-) 40276 | 0.008738 |
| 3 1 1 1 | 23 38 4 4 | 116 206 | (-) 40296 | 0.008859 |
| 3 1 1 1 | 24 38 4 4 | 117 206 | (-) 40297 | -0.018533 |
| 3 1 1 1 | 25 38 4 4 | 118 206 | (-) 40298 | 0.015061 |
| 3 1 1 1 | 26 38 4 4 | 119 206 | (-) 40299 | 0.024808 |
| 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | 0.019702 |
| 3 1 1 1 | 30 38 4 4 | 123 206 | (-) 40303 | 0.018672 |
| 3 1 1 1 | 13 41 1 4 | 13 209 | (+) 40781 | 0.006340 |
| 3 1 1 1 | 13 41 1 4 | 13 209 | (-) 40781 | 0.014075 |
| 3 1 1 1 | 15 41 1 4 | 15 209 | (-) 40783 | -0.016370 |
| 3 1 1 1 | 19 41 1 4 | 19 209 | (-) 40787 | -0.020529 |
| 3 1 1 1 | 25 41 1 4 | 25 209 | (-) 40793 | -0.018834 |
| 3 1 1 1 | 30 41 1 4 | 30 209 | (-) 40798 | 0.010004 |
| 3 1 1 1 | 2 41 2 4 | 33 209 | (-) 40801 | -0.008880 |
| 3 1 1 1 | 7 41 3 4 | 69 209 | (-) 40837 | -0.006832 |
| 3 1 1 1 | 8 41 3 4 | 70 209 | (-) 40838 | 0.014448 |
| 3 1 1 1 | 9 41 3 4 | 71 209 | (-) 40839 | -0.010539 |
| 3 1 1 1 | 10 41 3 4 | 72 209 | (-) 40840 | -0.018914 |
| 3 1 1 1 | 13 41 3 4 | 75 209 | (-) 40843 | -0.013029 |
| 3 1 1 1 | 14 41 3 4 | 76 209 | (-) 40844 | -0.014083 |
| 3 1 1 1 | 16 41 3 4 | 78 209 | (-) 40846 | -0.009919 |
| 3 1 1 1 | 18 41 3 4 | 80 209 | (-) 40848 | -0.006952 |
| 3 1 1 1 | 7 41 4 4 | 100 209 | (-) 40868 | -0.006934 |
| 3 1 1 1 | 8 41 4 4 | 101 209 | (-) 40869 | 0.014553 |
| 3 1 1 1 | 9 41 4 4 | 102 209 | (-) 40870 | -0.011789 |
| 3 1 1 1 | 10 41 4 4 | 103 209 | (-) 40871 | -0.020166 |
| 3 1 1 1 | 13 41 4 4 | 106 209 | (-) 40874 | -0.015437 |
| 3 1 1 1 | 14 41 4 4 | 107 209 | (-) 40875 | -0.015917 |
| 3 1 1 1 | 16 41 4 4 | 109 209 | (-) 40877 | -0.012085 |
| 3 1 1 1 | 18 41 4 4 | 111 209 | (-) 40879 | -0.008358 |
| 3 1 1 1 | 25 45 3 4 | 87 213 | (+) 41639 | 0.008645 |
| 3 1 1 1 | 27 45 3 4 | 89 213 | (+) 41641 | -0.007923 |
| 3 1 1 1 | 31 45 3 4 | 93 213 | (-) 41645 | 0.006468 |
| 3 1 1 1 | 9 47 2 4 | 40 215 | (-) 41984 | -0.007587 |
| 3 1 1 1 | 9 47 3 4 | 71 215 | (-) 42015 | -0.007308 |
| 3 1 1 1 | 13 47 3 4 | 75 215 | (-) 42019 | -0.006415 |
| 3 1 1 1 | 15 48 1 4 | 15 216 | (+) 42155 | -0.006524 |
| 4 1 2 1 | 1 38 1 4 | 125 206 | (-) 40305 | 0.014748 |
| 4 1 2 1 | 3 38 1 4 | 127 206 | (-) 40307 | 0.010523 |
| 4 1 2 1 | 6 38 1 4 | 130 206 | (-) 40310 | 0.006998 |
| 4 1 2 1 | 8 38 1 4 | 132 206 | (-) 40312 | 0.007053 |
| 4 1 2 1 | 5 55 1 4 | 129 223 | (+) 43641 | 0.020893 |
| 4 1 2 1 | 7 55 1 4 | 131 223 | (+) 43643 | -0.016101 |
| 1 1 3 1 | 30 25 1 3 | 170 137 | (-) 26826 | 0.006936 |
| 1 1 3 1 | 33 25 1 3 | 173 137 | (-) 26829 | 0.006384 |
| 1 1 3 1 | 36 37 1 4 | 176 205 | (-) 40160 | -0.008486 |
| 1 1 3 1 | 42 37 1 4 | 182 205 | (-) 40166 | 0.009016 |
| 1 1 3 1 | 20 40 1 4 | 160 208 | (-) 40732 | 0.006990 |
| 1 1 3 1 | 26 40 1 4 | 166 208 | (-) 40738 | -0.007450 |
| 1 1 3 1 | 6 45 1 4 | 146 213 | (-) 41698 | 0.006734 |
| 1 1 3 1 | 37 45 1 4 | 177 213 | (-) 41729 | 0.006398 |
| 1 1 3 1 | 37 46 1 4 | 177 214 | (+) 41925 | 0.019447 |
| 1 1 3 1 | 39 46 1 4 | 179 214 | (+) 41927 | -0.013179 |
| 1 1 3 1 | 42 46 1 4 | 182 214 | (+) 41930 | 0.006310 |
| 1 1 3 1 | 43 46 1 4 | 183 214 | (-) 41931 | -0.006851 |
| 1 1 3 1 | 49 46 1 4 | 189 214 | (-) 41937 | -0.007068 |
| 1 1 3 1 | 23 56 1 4 | 163 224 | (+) 43871 | 0.006751 |
| 3 2 1 2 | 3 11 3 1 | 65 235 | (+) 45929 | 0.009375 |
| 3 2 1 2 | 5 11 3 1 | 67 235 | (+) 45931 | -0.007760 |
| 1 2 3 2 | 47 6 1 1 | 187 230 | (+) 45071 | -0.010637 |
| 1 2 3 2 | 49 6 1 1 | 189 230 | (+) 45073 | 0.008559 |
| 2 2 3 1 | 14 9 1 4 | 109 102 | (+) 68891 | -0.006493 |
| 2 2 3 1 | 16 9 1 4 | 111 102 | (+) 68893 | 0.007919 |
| 2 2 3 1 | 19 9 1 4 | 114 102 | (+) 68896 | 0.006383 |
| 4 1 1 2 | 9 27 3 1 | 41 151 | (+) 74997 | -0.014890 |
| 4 1 1 2 | 11 27 3 1 | 43 151 | (+) 74999 | 0.011383 |
| 4 1 1 2 | 7 30 4 1 | 55 154 | (+) 75389 | 0.019040 |
| 4 1 1 2 | 9 30 4 1 | 57 154 | (+) 75391 | -0.015281 |
| 4 1 1 2 | 13 35 1 1 | 13 159 | (+) 75977 | 0.014380 |
| 4 1 1 2 | 15 35 1 1 | 15 159 | (+) 75979 | -0.010824 |
| 3 1 2 2 | 19 36 1 1 | 83 160 | (+) 76173 | 0.013452 |
| 3 1 2 2 | 21 36 1 1 | 85 160 | (+) 76175 | -0.011624 |
| 2 1 3 2 | 2 25 1 1 | 97 149 | (+) 74801 | 0.007171 |
| 2 1 3 2 | 16 28 1 1 | 111 152 | (+) 75193 | 0.011814 |
| 2 1 3 2 | 18 28 1 1 | 113 152 | (+) 75195 | -0.008897 |
| 2 1 3 2 | 2 39 1 1 | 97 163 | (+) 76565 | 0.009972 |
| 2 1 3 2 | 4 39 1 1 | 99 163 | (+) 76567 | -0.008075 |
| 2 1 3 2 | 16 42 1 1 | 111 166 | (+) 76957 | 0.007355 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9448
Printed all single excitations greater than 0.197527
Printed all double excitations greater than 0.006271
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= 0.372725
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.296315 8.063145
2 0.368988 10.040667
3 0.372729 10.142466
Converged root to diff. -0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -106.469880788083529
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0631 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2744 %
Double Excitation Contribution (+/-): 0.7167 % / 2.0089 %
||T1||/||T2|| : 5.9740
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 | | 0.767865 |
| 3 1 | 2 4 | 95 | | -0.541280 |
| 3 1 | 4 4 | 97 | | 0.211267 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.036416 |
| 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.035692 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.197256
Printed all double excitations greater than 0.033019
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0407 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1823 %
Double Excitation Contribution (+/-): 0.7749 % / 2.0428 %
||T1||/||T2|| : 5.8728
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 | | -0.238384 |
| 1 3 | 3 1 | 143 | | 0.202645 |
| 3 1 | 1 4 | 94 | | 0.544687 |
| 3 1 | 2 4 | 95 | | 0.676184 |
| 3 1 | 4 4 | 97 | | -0.288895 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | -0.007919 |
| 3 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | 0.008357 |
| 3 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | -0.017331 |
| 3 1 1 1 | 19 25 4 3 | 112 137 | (-) 26768 | 0.009224 |
| 3 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | 0.019646 |
| 3 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | 0.007698 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.026709 |
| 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.026384 |
| 3 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.007355 |
| 3 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | 0.022711 |
| 3 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.016344 |
| 3 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | -0.011318 |
| 3 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | 0.013493 |
| 3 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | -0.019536 |
| 3 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | 0.019094 |
| 3 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.015172 |
| 3 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.017353 |
| 3 1 1 1 | 9 26 1 3 | 9 138 | (+) 26861 | -0.010369 |
| 3 1 1 1 | 9 26 1 3 | 9 138 | (-) 26861 | 0.012158 |
| 3 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | -0.009145 |
| 3 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | 0.011063 |
| 3 1 1 1 | 13 26 1 3 | 13 138 | (+) 26865 | -0.007573 |
| 3 1 1 1 | 13 26 1 3 | 13 138 | (-) 26865 | 0.009540 |
| 3 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | -0.020925 |
| 3 1 1 1 | 6 27 1 3 | 6 139 | (-) 27054 | 0.010286 |
| 3 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | 0.023756 |
| 3 1 1 1 | 10 27 1 3 | 10 139 | (-) 27058 | 0.007405 |
| 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.031036 |
| 3 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | 0.030325 |
| 3 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | -0.006977 |
| 3 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | -0.015605 |
| 3 1 1 1 | 25 27 1 3 | 25 139 | (-) 27073 | 0.014429 |
| 3 1 1 1 | 28 27 1 3 | 28 139 | (-) 27076 | 0.006920 |
| 3 1 1 1 | 30 27 1 3 | 30 139 | (-) 27078 | 0.007124 |
| 3 1 1 1 | 1 27 2 3 | 32 139 | (-) 27080 | -0.010352 |
| 3 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | 0.008953 |
| 3 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | -0.018457 |
| 3 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | 0.014782 |
| 3 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | 0.023092 |
| 3 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | 0.018883 |
| 3 1 1 1 | 6 27 3 3 | 68 139 | (-) 27116 | 0.015924 |
| 3 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | 0.013020 |
| 3 1 1 1 | 10 27 3 3 | 72 139 | (-) 27120 | 0.010826 |
| 3 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | 0.010408 |
| 3 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | -0.017082 |
| 3 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | -0.015818 |
| 3 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | 0.014998 |
| 3 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | -0.014276 |
| 3 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | 0.022795 |
| 3 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | -0.016900 |
| 3 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | 0.018869 |
| 3 1 1 1 | 6 27 4 3 | 99 139 | (+) 27147 | -0.012564 |
| 3 1 1 1 | 6 27 4 3 | 99 139 | (-) 27147 | 0.016024 |
| 3 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | -0.010968 |
| 3 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | 0.013072 |
| 3 1 1 1 | 10 27 4 3 | 103 139 | (+) 27151 | -0.008860 |
| 3 1 1 1 | 10 27 4 3 | 103 139 | (-) 27151 | 0.010880 |
| 3 1 1 1 | 1 30 1 3 | 1 142 | (-) 27637 | -0.011151 |
| 3 1 1 1 | 15 30 2 3 | 46 142 | (-) 27682 | 0.007049 |
| 3 1 1 1 | 17 30 2 3 | 48 142 | (-) 27684 | -0.009364 |
| 3 1 1 1 | 21 30 2 3 | 52 142 | (-) 27688 | -0.007234 |
| 3 1 1 1 | 17 30 3 3 | 79 142 | (-) 27715 | -0.008854 |
| 3 1 1 1 | 21 30 3 3 | 83 142 | (-) 27719 | -0.007448 |
| 3 1 1 1 | 29 38 1 4 | 29 206 | (-) 40209 | 0.007430 |
| 3 1 1 1 | 31 38 1 4 | 31 206 | (-) 40211 | -0.009142 |
| 3 1 1 1 | 4 38 2 4 | 35 206 | (-) 40215 | -0.010400 |
| 3 1 1 1 | 10 38 2 4 | 41 206 | (-) 40221 | -0.008594 |
| 3 1 1 1 | 26 38 3 4 | 88 206 | (-) 40268 | -0.008276 |
| 3 1 1 1 | 24 38 4 4 | 117 206 | (-) 40297 | 0.007086 |
| 3 1 1 1 | 26 38 4 4 | 119 206 | (-) 40299 | -0.009312 |
| 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | -0.007309 |
| 3 1 1 1 | 30 38 4 4 | 123 206 | (-) 40303 | -0.006964 |
| 3 1 1 1 | 15 41 1 4 | 15 209 | (-) 40783 | 0.008359 |
| 3 1 1 1 | 19 41 1 4 | 19 209 | (-) 40787 | 0.008900 |
| 3 1 1 1 | 25 41 1 4 | 25 209 | (-) 40793 | 0.006828 |
| 3 1 1 1 | 10 41 3 4 | 72 209 | (-) 40840 | 0.007079 |
| 3 1 1 1 | 10 41 4 4 | 103 209 | (-) 40871 | 0.007809 |
| 4 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | -0.007174 |
| 4 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | -0.013210 |
| 4 1 2 1 | 7 25 1 3 | 131 137 | (-) 26787 | 0.011900 |
| 4 1 2 1 | 14 25 1 3 | 138 137 | (-) 26794 | -0.008626 |
| 4 1 2 1 | 5 55 1 4 | 129 223 | (+) 43641 | -0.007914 |
| 1 1 3 1 | 27 25 1 3 | 167 137 | (-) 26823 | 0.007882 |
| 1 1 3 1 | 28 25 1 3 | 168 137 | (-) 26824 | -0.015712 |
| 1 1 3 1 | 29 25 1 3 | 169 137 | (-) 26825 | 0.013528 |
| 1 1 3 1 | 30 25 1 3 | 170 137 | (-) 26826 | 0.018851 |
| 1 1 3 1 | 33 25 1 3 | 173 137 | (-) 26829 | 0.017269 |
| 1 1 3 1 | 34 25 1 3 | 174 137 | (-) 26830 | 0.012112 |
| 1 1 3 1 | 36 25 1 3 | 176 137 | (-) 26832 | 0.011027 |
| 1 1 3 1 | 38 25 1 3 | 178 137 | (-) 26834 | 0.009510 |
| 1 1 3 1 | 12 26 1 3 | 152 138 | (+) 27004 | 0.007216 |
| 1 1 3 1 | 12 26 1 3 | 152 138 | (-) 27004 | -0.009352 |
| 1 1 3 1 | 18 26 1 3 | 158 138 | (+) 27010 | -0.007680 |
| 1 1 3 1 | 18 26 1 3 | 158 138 | (-) 27010 | 0.009952 |
| 1 1 3 1 | 45 28 1 3 | 185 140 | (+) 27429 | -0.007221 |
| 1 1 3 1 | 45 29 1 3 | 185 141 | (-) 27625 | 0.008541 |
| 1 1 3 1 | 47 29 1 3 | 187 141 | (-) 27627 | -0.009570 |
| 1 1 3 1 | 51 29 1 3 | 191 141 | (-) 27631 | -0.011724 |
| 1 1 3 1 | 37 46 1 4 | 177 214 | (+) 41925 | -0.007219 |
| 4 2 1 1 | 6 8 3 4 | 38 101 | (+) 68694 | 0.007370 |
| 4 2 1 1 | 7 8 3 4 | 39 101 | (+) 68695 | -0.014416 |
| 4 2 1 1 | 8 8 3 4 | 40 101 | (+) 68696 | 0.012480 |
| 4 2 1 1 | 9 8 3 4 | 41 101 | (+) 68697 | 0.016620 |
| 4 2 1 1 | 12 8 3 4 | 44 101 | (+) 68700 | 0.015307 |
| 4 2 1 1 | 13 8 3 4 | 45 101 | (+) 68701 | 0.009917 |
| 4 2 1 1 | 15 8 3 4 | 47 101 | (+) 68703 | 0.009189 |
| 4 2 1 1 | 1 8 4 4 | 49 101 | (+) 68705 | 0.007649 |
| 2 2 3 1 | 13 9 1 4 | 108 102 | (+) 68890 | 0.008248 |
| 2 2 3 1 | 14 9 1 4 | 109 102 | (+) 68891 | -0.016614 |
| 2 2 3 1 | 15 9 1 4 | 110 102 | (+) 68892 | 0.013323 |
| 2 2 3 1 | 16 9 1 4 | 111 102 | (+) 68893 | 0.020226 |
| 2 2 3 1 | 19 9 1 4 | 114 102 | (+) 68896 | 0.016277 |
| 2 2 3 1 | 20 9 1 4 | 115 102 | (+) 68897 | 0.013373 |
| 2 2 3 1 | 22 9 1 4 | 117 102 | (+) 68899 | 0.010753 |
| 2 2 3 1 | 24 9 1 4 | 119 102 | (+) 68901 | 0.008515 |
| 2 2 3 1 | 30 12 1 4 | 125 105 | (+) 69285 | -0.007938 |
| 4 1 1 2 | 7 30 4 1 | 55 154 | (+) 75389 | -0.007013 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.197162
Printed all double excitations greater than 0.006714
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.1425 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5423 %
Double Excitation Contribution (+/-): 0.6588 % / 1.7989 %
||T1||/||T2|| : 6.2999
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 | | 0.646051 |
| 1 3 | 3 1 | 143 | | -0.540208 |
| 1 3 | 7 1 | 147 | | -0.237452 |
| 3 1 | 1 4 | 94 | | 0.200185 |
| 3 1 | 2 4 | 95 | | 0.264727 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | -0.007307 |
| 3 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | 0.008102 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.010323 |
| 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.009794 |
| 3 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | 0.008523 |
| 3 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.006292 |
| 3 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | -0.007113 |
| 3 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | 0.007264 |
| 3 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.006473 |
| 3 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | 0.007392 |
| 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.011133 |
| 3 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | 0.011705 |
| 3 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | -0.007194 |
| 3 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | 0.009030 |
| 3 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | 0.007356 |
| 3 1 1 1 | 6 27 3 3 | 68 139 | (-) 27116 | 0.006279 |
| 3 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | 0.008383 |
| 3 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | 0.007410 |
| 3 1 1 1 | 29 38 1 4 | 29 206 | (-) 40209 | -0.018006 |
| 3 1 1 1 | 30 38 1 4 | 30 206 | (-) 40210 | 0.008163 |
| 3 1 1 1 | 31 38 1 4 | 31 206 | (-) 40211 | 0.020719 |
| 3 1 1 1 | 4 38 2 4 | 35 206 | (-) 40215 | 0.026077 |
| 3 1 1 1 | 10 38 2 4 | 41 206 | (-) 40221 | 0.023758 |
| 3 1 1 1 | 15 38 2 4 | 46 206 | (-) 40226 | -0.012261 |
| 3 1 1 1 | 18 38 2 4 | 49 206 | (-) 40229 | 0.010677 |
| 3 1 1 1 | 25 38 2 4 | 56 206 | (-) 40236 | -0.007013 |
| 3 1 1 1 | 23 38 3 4 | 85 206 | (-) 40265 | 0.008455 |
| 3 1 1 1 | 24 38 3 4 | 86 206 | (-) 40266 | -0.017569 |
| 3 1 1 1 | 25 38 3 4 | 87 206 | (-) 40267 | 0.013454 |
| 3 1 1 1 | 26 38 3 4 | 88 206 | (-) 40268 | 0.022446 |
| 3 1 1 1 | 29 38 3 4 | 91 206 | (-) 40271 | 0.016729 |
| 3 1 1 1 | 30 38 3 4 | 92 206 | (-) 40272 | 0.015979 |
| 3 1 1 1 | 1 38 4 4 | 94 206 | (-) 40274 | 0.011995 |
| 3 1 1 1 | 3 38 4 4 | 96 206 | (-) 40276 | 0.008737 |
| 3 1 1 1 | 23 38 4 4 | 116 206 | (-) 40296 | 0.008859 |
| 3 1 1 1 | 24 38 4 4 | 117 206 | (-) 40297 | -0.018533 |
| 3 1 1 1 | 25 38 4 4 | 118 206 | (-) 40298 | 0.015060 |
| 3 1 1 1 | 26 38 4 4 | 119 206 | (-) 40299 | 0.024808 |
| 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | 0.019701 |
| 3 1 1 1 | 30 38 4 4 | 123 206 | (-) 40303 | 0.018672 |
| 3 1 1 1 | 13 41 1 4 | 13 209 | (+) 40781 | 0.006340 |
| 3 1 1 1 | 13 41 1 4 | 13 209 | (-) 40781 | 0.014074 |
| 3 1 1 1 | 15 41 1 4 | 15 209 | (-) 40783 | -0.016369 |
| 3 1 1 1 | 19 41 1 4 | 19 209 | (-) 40787 | -0.020528 |
| 3 1 1 1 | 25 41 1 4 | 25 209 | (-) 40793 | -0.018834 |
| 3 1 1 1 | 30 41 1 4 | 30 209 | (-) 40798 | 0.010004 |
| 3 1 1 1 | 2 41 2 4 | 33 209 | (-) 40801 | -0.008880 |
| 3 1 1 1 | 7 41 3 4 | 69 209 | (-) 40837 | -0.006832 |
| 3 1 1 1 | 8 41 3 4 | 70 209 | (-) 40838 | 0.014447 |
| 3 1 1 1 | 9 41 3 4 | 71 209 | (-) 40839 | -0.010539 |
| 3 1 1 1 | 10 41 3 4 | 72 209 | (-) 40840 | -0.018913 |
| 3 1 1 1 | 13 41 3 4 | 75 209 | (-) 40843 | -0.013028 |
| 3 1 1 1 | 14 41 3 4 | 76 209 | (-) 40844 | -0.014082 |
| 3 1 1 1 | 16 41 3 4 | 78 209 | (-) 40846 | -0.009919 |
| 3 1 1 1 | 18 41 3 4 | 80 209 | (-) 40848 | -0.006951 |
| 3 1 1 1 | 7 41 4 4 | 100 209 | (-) 40868 | -0.006934 |
| 3 1 1 1 | 8 41 4 4 | 101 209 | (-) 40869 | 0.014553 |
| 3 1 1 1 | 9 41 4 4 | 102 209 | (-) 40870 | -0.011789 |
| 3 1 1 1 | 10 41 4 4 | 103 209 | (-) 40871 | -0.020166 |
| 3 1 1 1 | 13 41 4 4 | 106 209 | (-) 40874 | -0.015437 |
| 3 1 1 1 | 14 41 4 4 | 107 209 | (-) 40875 | -0.015917 |
| 3 1 1 1 | 16 41 4 4 | 109 209 | (-) 40877 | -0.012085 |
| 3 1 1 1 | 18 41 4 4 | 111 209 | (-) 40879 | -0.008357 |
| 3 1 1 1 | 25 45 3 4 | 87 213 | (+) 41639 | 0.008645 |
| 3 1 1 1 | 27 45 3 4 | 89 213 | (+) 41641 | -0.007923 |
| 3 1 1 1 | 31 45 3 4 | 93 213 | (-) 41645 | 0.006468 |
| 3 1 1 1 | 9 47 2 4 | 40 215 | (-) 41984 | -0.007587 |
| 3 1 1 1 | 9 47 3 4 | 71 215 | (-) 42015 | -0.007308 |
| 3 1 1 1 | 13 47 3 4 | 75 215 | (-) 42019 | -0.006415 |
| 3 1 1 1 | 15 48 1 4 | 15 216 | (+) 42155 | -0.006524 |
| 4 1 2 1 | 1 38 1 4 | 125 206 | (-) 40305 | 0.014748 |
| 4 1 2 1 | 3 38 1 4 | 127 206 | (-) 40307 | 0.010523 |
| 4 1 2 1 | 6 38 1 4 | 130 206 | (-) 40310 | 0.006998 |
| 4 1 2 1 | 8 38 1 4 | 132 206 | (-) 40312 | 0.007053 |
| 4 1 2 1 | 5 55 1 4 | 129 223 | (+) 43641 | 0.020893 |
| 4 1 2 1 | 7 55 1 4 | 131 223 | (+) 43643 | -0.016101 |
| 1 1 3 1 | 30 25 1 3 | 170 137 | (-) 26826 | 0.006937 |
| 1 1 3 1 | 33 25 1 3 | 173 137 | (-) 26829 | 0.006385 |
| 1 1 3 1 | 36 37 1 4 | 176 205 | (-) 40160 | -0.008486 |
| 1 1 3 1 | 42 37 1 4 | 182 205 | (-) 40166 | 0.009016 |
| 1 1 3 1 | 20 40 1 4 | 160 208 | (-) 40732 | 0.006989 |
| 1 1 3 1 | 26 40 1 4 | 166 208 | (-) 40738 | -0.007450 |
| 1 1 3 1 | 6 45 1 4 | 146 213 | (-) 41698 | 0.006734 |
| 1 1 3 1 | 37 45 1 4 | 177 213 | (-) 41729 | 0.006398 |
| 1 1 3 1 | 37 46 1 4 | 177 214 | (+) 41925 | 0.019447 |
| 1 1 3 1 | 39 46 1 4 | 179 214 | (+) 41927 | -0.013178 |
| 1 1 3 1 | 42 46 1 4 | 182 214 | (+) 41930 | 0.006310 |
| 1 1 3 1 | 43 46 1 4 | 183 214 | (-) 41931 | -0.006851 |
| 1 1 3 1 | 49 46 1 4 | 189 214 | (-) 41937 | -0.007068 |
| 1 1 3 1 | 23 56 1 4 | 163 224 | (+) 43871 | 0.006751 |
| 3 2 1 2 | 3 11 3 1 | 65 235 | (+) 45929 | 0.009375 |
| 3 2 1 2 | 5 11 3 1 | 67 235 | (+) 45931 | -0.007759 |
| 1 2 3 2 | 47 6 1 1 | 187 230 | (+) 45071 | -0.010636 |
| 1 2 3 2 | 49 6 1 1 | 189 230 | (+) 45073 | 0.008559 |
| 2 2 3 1 | 14 9 1 4 | 109 102 | (+) 68891 | -0.006494 |
| 2 2 3 1 | 16 9 1 4 | 111 102 | (+) 68893 | 0.007920 |
| 2 2 3 1 | 19 9 1 4 | 114 102 | (+) 68896 | 0.006384 |
| 4 1 1 2 | 9 27 3 1 | 41 151 | (+) 74997 | -0.014890 |
| 4 1 1 2 | 11 27 3 1 | 43 151 | (+) 74999 | 0.011383 |
| 4 1 1 2 | 7 30 4 1 | 55 154 | (+) 75389 | 0.019039 |
| 4 1 1 2 | 9 30 4 1 | 57 154 | (+) 75391 | -0.015280 |
| 4 1 1 2 | 13 35 1 1 | 13 159 | (+) 75977 | 0.014379 |
| 4 1 1 2 | 15 35 1 1 | 15 159 | (+) 75979 | -0.010824 |
| 3 1 2 2 | 19 36 1 1 | 83 160 | (+) 76173 | 0.013452 |
| 3 1 2 2 | 21 36 1 1 | 85 160 | (+) 76175 | -0.011624 |
| 2 1 3 2 | 2 25 1 1 | 97 149 | (+) 74801 | 0.007171 |
| 2 1 3 2 | 16 28 1 1 | 111 152 | (+) 75193 | 0.011814 |
| 2 1 3 2 | 18 28 1 1 | 113 152 | (+) 75195 | -0.008897 |
| 2 1 3 2 | 2 39 1 1 | 97 163 | (+) 76565 | 0.009972 |
| 2 1 3 2 | 4 39 1 1 | 99 163 | (+) 76567 | -0.008075 |
| 2 1 3 2 | 16 42 1 1 | 111 166 | (+) 76957 | 0.007355 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9448
Printed all single excitations greater than 0.197527
Printed all double excitations greater than 0.006271
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= 0.368988
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.296315 8.063135
2 0.368988 10.040665
Converged root to diff. 0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -106.473621891355890
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0631 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2774 %
Double Excitation Contribution (+/-): 0.7159 % / 2.0067 %
||T1||/||T2|| : 5.9774
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 | | 0.767869 |
| 3 1 | 2 4 | 95 | | -0.541304 |
| 3 1 | 4 4 | 97 | | 0.211274 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.036383 |
| 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.035673 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.197259
Printed all double excitations greater than 0.033001
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0407 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1854 %
Double Excitation Contribution (+/-): 0.7740 % / 2.0406 %
||T1||/||T2|| : 5.8762
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 | | -0.238371 |
| 1 3 | 3 1 | 143 | | 0.202656 |
| 3 1 | 1 4 | 94 | | 0.544735 |
| 3 1 | 2 4 | 95 | | 0.676172 |
| 3 1 | 4 4 | 97 | | -0.288894 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | -0.007917 |
| 3 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | 0.008356 |
| 3 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | -0.017308 |
| 3 1 1 1 | 19 25 4 3 | 112 137 | (-) 26768 | 0.009212 |
| 3 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | 0.019621 |
| 3 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | 0.007691 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.026685 |
| 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.026370 |
| 3 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.007346 |
| 3 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | 0.022687 |
| 3 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.016328 |
| 3 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | -0.011305 |
| 3 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | 0.013481 |
| 3 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | -0.019521 |
| 3 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | 0.019081 |
| 3 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.015163 |
| 3 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.017345 |
| 3 1 1 1 | 9 26 1 3 | 9 138 | (+) 26861 | -0.010364 |
| 3 1 1 1 | 9 26 1 3 | 9 138 | (-) 26861 | 0.012155 |
| 3 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | -0.009143 |
| 3 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | 0.011062 |
| 3 1 1 1 | 13 26 1 3 | 13 138 | (+) 26865 | -0.007572 |
| 3 1 1 1 | 13 26 1 3 | 13 138 | (-) 26865 | 0.009539 |
| 3 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | -0.020899 |
| 3 1 1 1 | 6 27 1 3 | 6 139 | (-) 27054 | 0.010276 |
| 3 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | 0.023731 |
| 3 1 1 1 | 10 27 1 3 | 10 139 | (-) 27058 | 0.007397 |
| 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.031011 |
| 3 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | 0.030309 |
| 3 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | -0.006976 |
| 3 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | -0.015601 |
| 3 1 1 1 | 25 27 1 3 | 25 139 | (-) 27073 | 0.014426 |
| 3 1 1 1 | 28 27 1 3 | 28 139 | (-) 27076 | 0.006919 |
| 3 1 1 1 | 30 27 1 3 | 30 139 | (-) 27078 | 0.007122 |
| 3 1 1 1 | 1 27 2 3 | 32 139 | (-) 27080 | -0.010353 |
| 3 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | 0.008944 |
| 3 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | -0.018440 |
| 3 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | 0.014771 |
| 3 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | 0.023076 |
| 3 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | 0.018874 |
| 3 1 1 1 | 6 27 3 3 | 68 139 | (-) 27116 | 0.015918 |
| 3 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | 0.013018 |
| 3 1 1 1 | 10 27 3 3 | 72 139 | (-) 27120 | 0.010825 |
| 3 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | 0.010399 |
| 3 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | -0.017066 |
| 3 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | -0.015806 |
| 3 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | 0.014986 |
| 3 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | -0.014266 |
| 3 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | 0.022779 |
| 3 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | -0.016892 |
| 3 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | 0.018859 |
| 3 1 1 1 | 6 27 4 3 | 99 139 | (+) 27147 | -0.012560 |
| 3 1 1 1 | 6 27 4 3 | 99 139 | (-) 27147 | 0.016017 |
| 3 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | -0.010966 |
| 3 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | 0.013069 |
| 3 1 1 1 | 10 27 4 3 | 103 139 | (+) 27151 | -0.008859 |
| 3 1 1 1 | 10 27 4 3 | 103 139 | (-) 27151 | 0.010878 |
| 3 1 1 1 | 1 30 1 3 | 1 142 | (-) 27637 | -0.011147 |
| 3 1 1 1 | 15 30 2 3 | 46 142 | (-) 27682 | 0.007044 |
| 3 1 1 1 | 17 30 2 3 | 48 142 | (-) 27684 | -0.009360 |
| 3 1 1 1 | 21 30 2 3 | 52 142 | (-) 27688 | -0.007231 |
| 3 1 1 1 | 17 30 3 3 | 79 142 | (-) 27715 | -0.008848 |
| 3 1 1 1 | 21 30 3 3 | 83 142 | (-) 27719 | -0.007445 |
| 3 1 1 1 | 29 38 1 4 | 29 206 | (-) 40209 | 0.007420 |
| 3 1 1 1 | 31 38 1 4 | 31 206 | (-) 40211 | -0.009132 |
| 3 1 1 1 | 4 38 2 4 | 35 206 | (-) 40215 | -0.010391 |
| 3 1 1 1 | 10 38 2 4 | 41 206 | (-) 40221 | -0.008589 |
| 3 1 1 1 | 26 38 3 4 | 88 206 | (-) 40268 | -0.008271 |
| 3 1 1 1 | 24 38 4 4 | 117 206 | (-) 40297 | 0.007079 |
| 3 1 1 1 | 26 38 4 4 | 119 206 | (-) 40299 | -0.009308 |
| 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | -0.007305 |
| 3 1 1 1 | 30 38 4 4 | 123 206 | (-) 40303 | -0.006961 |
| 3 1 1 1 | 15 41 1 4 | 15 209 | (-) 40783 | 0.008352 |
| 3 1 1 1 | 19 41 1 4 | 19 209 | (-) 40787 | 0.008895 |
| 3 1 1 1 | 25 41 1 4 | 25 209 | (-) 40793 | 0.006826 |
| 3 1 1 1 | 10 41 3 4 | 72 209 | (-) 40840 | 0.007077 |
| 3 1 1 1 | 10 41 4 4 | 103 209 | (-) 40871 | 0.007805 |
| 4 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | -0.007172 |
| 4 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | -0.013207 |
| 4 1 2 1 | 7 25 1 3 | 131 137 | (-) 26787 | 0.011898 |
| 4 1 2 1 | 14 25 1 3 | 138 137 | (-) 26794 | -0.008626 |
| 4 1 2 1 | 5 55 1 4 | 129 223 | (+) 43641 | -0.007908 |
| 1 1 3 1 | 27 25 1 3 | 167 137 | (-) 26823 | 0.007873 |
| 1 1 3 1 | 28 25 1 3 | 168 137 | (-) 26824 | -0.015697 |
| 1 1 3 1 | 29 25 1 3 | 169 137 | (-) 26825 | 0.013516 |
| 1 1 3 1 | 30 25 1 3 | 170 137 | (-) 26826 | 0.018838 |
| 1 1 3 1 | 33 25 1 3 | 173 137 | (-) 26829 | 0.017261 |
| 1 1 3 1 | 34 25 1 3 | 174 137 | (-) 26830 | 0.012108 |
| 1 1 3 1 | 36 25 1 3 | 176 137 | (-) 26832 | 0.011026 |
| 1 1 3 1 | 38 25 1 3 | 178 137 | (-) 26834 | 0.009509 |
| 1 1 3 1 | 12 26 1 3 | 152 138 | (+) 27004 | 0.007212 |
| 1 1 3 1 | 12 26 1 3 | 152 138 | (-) 27004 | -0.009348 |
| 1 1 3 1 | 18 26 1 3 | 158 138 | (+) 27010 | -0.007677 |
| 1 1 3 1 | 18 26 1 3 | 158 138 | (-) 27010 | 0.009949 |
| 1 1 3 1 | 45 28 1 3 | 185 140 | (+) 27429 | -0.007217 |
| 1 1 3 1 | 45 29 1 3 | 185 141 | (-) 27625 | 0.008537 |
| 1 1 3 1 | 47 29 1 3 | 187 141 | (-) 27627 | -0.009563 |
| 1 1 3 1 | 51 29 1 3 | 191 141 | (-) 27631 | -0.011719 |
| 1 1 3 1 | 37 46 1 4 | 177 214 | (+) 41925 | -0.007210 |
| 4 2 1 1 | 6 8 3 4 | 38 101 | (+) 68694 | 0.007360 |
| 4 2 1 1 | 7 8 3 4 | 39 101 | (+) 68695 | -0.014401 |
| 4 2 1 1 | 8 8 3 4 | 40 101 | (+) 68696 | 0.012468 |
| 4 2 1 1 | 9 8 3 4 | 41 101 | (+) 68697 | 0.016608 |
| 4 2 1 1 | 12 8 3 4 | 44 101 | (+) 68700 | 0.015299 |
| 4 2 1 1 | 13 8 3 4 | 45 101 | (+) 68701 | 0.009914 |
| 4 2 1 1 | 15 8 3 4 | 47 101 | (+) 68703 | 0.009188 |
| 4 2 1 1 | 1 8 4 4 | 49 101 | (+) 68705 | 0.007648 |
| 2 2 3 1 | 13 9 1 4 | 108 102 | (+) 68890 | 0.008239 |
| 2 2 3 1 | 14 9 1 4 | 109 102 | (+) 68891 | -0.016599 |
| 2 2 3 1 | 15 9 1 4 | 110 102 | (+) 68892 | 0.013312 |
| 2 2 3 1 | 16 9 1 4 | 111 102 | (+) 68893 | 0.020211 |
| 2 2 3 1 | 19 9 1 4 | 114 102 | (+) 68896 | 0.016268 |
| 2 2 3 1 | 20 9 1 4 | 115 102 | (+) 68897 | 0.013367 |
| 2 2 3 1 | 22 9 1 4 | 117 102 | (+) 68899 | 0.010751 |
| 2 2 3 1 | 24 9 1 4 | 119 102 | (+) 68901 | 0.008513 |
| 2 2 3 1 | 30 12 1 4 | 125 105 | (+) 69285 | -0.007933 |
| 4 1 1 2 | 7 30 4 1 | 55 154 | (+) 75389 | -0.007008 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.197165
Printed all double excitations greater than 0.006711
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.296315
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.296304 8.062854
Converged root to diff. 0.000010 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -106.546305106988086
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0629 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3418 %
Double Excitation Contribution (+/-): 0.6994 % / 1.9588 %
||T1||/||T2|| : 6.0514
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 | | 0.768222 |
| 3 1 | 2 4 | 95 | | -0.541391 |
| 3 1 | 4 4 | 97 | | 0.211264 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.035628 |
| 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.035280 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.197324
Printed all double excitations greater than 0.032608
*******************************************************************************
--------------------------
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= 0.453104
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4020855925 10.9413055416
2 0.4508053397 12.2670373027
3 0.4524102122 12.3107081049
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.440523966522491
@@ 4 2 -106.391804219267911
@@ 4 3 -106.390199346767901
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9413 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9551 %
Double Excitation Contribution : 8.0449 %
||T1||/||T2|| : 3.3809
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 49 | | 0.942846 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 55 3 2 | 37 111 | 52313 | 0.058499 |
| 4 1 1 1 | 7 55 3 2 | 39 111 | 52315 | -0.066471 |
| 4 1 1 1 | 11 55 3 2 | 43 111 | 52319 | -0.088388 |
| 4 1 1 1 | 1 55 4 2 | 49 111 | 52325 | -0.086894 |
| 4 1 1 1 | 1 56 1 2 | 1 112 | 52403 | -0.065314 |
| 2 1 3 1 | 1 55 1 2 | 96 111 | 52372 | -0.065314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.191786
Printed all double excitations greater than 0.056727
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.2670 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6148 %
Double Excitation Contribution : 7.3852 %
||T1||/||T2|| : 3.5413
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 96 | | 0.540265 |
| 2 3 | 2 1 | 97 | | -0.364270 |
| 3 2 | 1 1 | 65 | | 0.540265 |
| 3 2 | 2 1 | 66 | | -0.364270 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | 0.014310 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | -0.015119 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.016451 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.033262 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.027174 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | -0.042365 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.035266 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | -0.029967 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.024960 |
| 4 1 1 1 | 2 36 2 3 | 18 148 | 56956 | -0.018446 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.011241 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.012142 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.015581 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.030332 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.024486 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | -0.036940 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.030424 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | -0.024697 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.020250 |
| 4 1 1 1 | 1 36 4 3 | 49 148 | 56987 | -0.015471 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | -0.013183 |
| 4 1 1 1 | 5 38 1 3 | 5 150 | 57195 | 0.011634 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.011490 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.022408 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.017242 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.028646 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.021975 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | 0.021007 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.016316 |
| 4 1 1 1 | 4 38 4 3 | 52 150 | 57242 | 0.011633 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.046274 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | -0.041843 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | 0.011298 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.020784 |
| 4 1 1 1 | 1 50 2 4 | 17 218 | 65775 | -0.017731 |
| 4 1 1 1 | 8 50 2 4 | 24 218 | 65782 | 0.011938 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.015581 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.030332 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.024486 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | -0.036940 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.030424 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | -0.024697 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.020250 |
| 4 1 1 1 | 16 50 4 4 | 64 218 | 65822 | -0.015471 |
| 4 1 1 1 | 15 52 2 4 | 31 220 | 66041 | -0.020510 |
| 4 1 1 1 | 1 52 3 4 | 33 220 | 66043 | 0.023638 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | 0.029029 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | 0.025862 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | -0.013183 |
| 4 1 1 1 | 3 52 4 4 | 51 220 | 66061 | 0.011634 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | 0.016316 |
| 4 1 1 1 | 3 53 1 4 | 3 221 | 66139 | 0.011633 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | 56889 | 0.032152 |
| 3 1 2 1 | 14 35 1 3 | 78 147 | 56890 | -0.015548 |
| 3 1 2 1 | 15 35 1 3 | 79 147 | 56891 | -0.036456 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.046274 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | -0.041843 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.011298 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.020784 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.011633 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.021025 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.015497 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.025513 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.018682 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | 57269 | 0.017932 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.013318 |
| 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | 0.014310 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | -0.015119 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.016451 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.033262 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.027174 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | -0.042365 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.035266 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | -0.029967 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.024960 |
| 3 1 2 1 | 31 50 1 4 | 95 218 | 65853 | -0.018446 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.011633 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.021025 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | 0.015497 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.025513 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.018682 |
| 3 1 2 1 | 30 52 1 4 | 94 220 | 66104 | 0.017932 |
| 2 1 3 1 | 2 35 1 3 | 97 147 | 56909 | -0.017731 |
| 2 1 3 1 | 9 35 1 3 | 104 147 | 56916 | 0.011938 |
| 2 1 3 1 | 16 37 1 3 | 111 149 | 57175 | -0.020510 |
| 2 1 3 1 | 18 37 1 3 | 113 149 | 57177 | 0.023638 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | 0.029029 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | 0.025862 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | 65755 | 0.032152 |
| 2 1 3 1 | 29 49 1 4 | 124 217 | 65756 | -0.015548 |
| 2 1 3 1 | 30 49 1 4 | 125 217 | 65757 | -0.036456 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | -0.011241 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.012142 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | 0.013318 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | 0.011490 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.022408 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | 0.017242 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.028646 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.021975 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | 0.021007 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9522
Printed all single excitations greater than 0.192473
Printed all double excitations greater than 0.010870
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.3107 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7544 %
Double Excitation Contribution : 7.2456 %
||T1||/||T2|| : 3.5779
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 | | -0.544140 |
| 2 3 | 2 1 | 97 | | 0.360943 |
| 3 2 | 1 1 | 65 | | 0.544140 |
| 3 2 | 2 1 | 66 | | -0.360943 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | 0.014388 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | -0.015212 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.015605 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.032794 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.027071 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | -0.042342 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.035387 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | -0.030036 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.025062 |
| 4 1 1 1 | 2 36 2 3 | 18 148 | 56956 | -0.018523 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.011286 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.012199 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.015605 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.030439 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.024600 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | -0.037161 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.030643 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | -0.024889 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.020416 |
| 4 1 1 1 | 1 36 4 3 | 49 148 | 56987 | -0.015601 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | -0.013042 |
| 4 1 1 1 | 5 38 1 3 | 5 150 | 57195 | 0.011507 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.020508 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.016310 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.027657 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.021426 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | 0.020526 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.015997 |
| 4 1 1 1 | 4 38 4 3 | 52 150 | 57242 | 0.011399 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.046636 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | 0.042141 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.011386 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | -0.020928 |
| 4 1 1 1 | 1 50 2 4 | 17 218 | 65775 | 0.017847 |
| 4 1 1 1 | 8 50 2 4 | 24 218 | 65782 | -0.012014 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | 0.015605 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | -0.030439 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.024600 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.037161 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.030643 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | 0.024889 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | 0.020416 |
| 4 1 1 1 | 16 50 4 4 | 64 218 | 65822 | 0.015601 |
| 4 1 1 1 | 15 52 2 4 | 31 220 | 66041 | 0.020388 |
| 4 1 1 1 | 1 52 3 4 | 33 220 | 66043 | -0.023496 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | -0.028778 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | -0.025583 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | 0.013042 |
| 4 1 1 1 | 3 52 4 4 | 51 220 | 66061 | -0.011507 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.015997 |
| 4 1 1 1 | 3 53 1 4 | 3 221 | 66139 | -0.011399 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | 56889 | 0.032427 |
| 3 1 2 1 | 14 35 1 3 | 78 147 | 56890 | -0.015669 |
| 3 1 2 1 | 15 35 1 3 | 79 147 | 56891 | -0.036766 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.046636 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | -0.042141 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.011386 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.020928 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.011330 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.020508 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.015217 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.025093 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.018502 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | 57269 | 0.017789 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.013240 |
| 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | -0.014388 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | 0.015212 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | 0.015605 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | -0.032794 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.027071 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.042342 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.035387 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | 0.030036 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | 0.025062 |
| 3 1 2 1 | 31 50 1 4 | 95 218 | 65853 | 0.018523 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.011330 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | 0.020508 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.015217 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.025093 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.018502 |
| 3 1 2 1 | 30 52 1 4 | 94 220 | 66104 | -0.017789 |
| 2 1 3 1 | 2 35 1 3 | 97 147 | 56909 | -0.017847 |
| 2 1 3 1 | 9 35 1 3 | 104 147 | 56916 | 0.012014 |
| 2 1 3 1 | 16 37 1 3 | 111 149 | 57175 | -0.020388 |
| 2 1 3 1 | 18 37 1 3 | 113 149 | 57177 | 0.023496 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | 0.028778 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | 0.025583 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | 65755 | -0.032427 |
| 2 1 3 1 | 29 49 1 4 | 124 217 | 65756 | 0.015669 |
| 2 1 3 1 | 30 49 1 4 | 125 217 | 65757 | 0.036766 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.011286 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | 0.012199 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.013240 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | 0.020508 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.016310 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.027657 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.021426 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | -0.020526 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9537
Printed all single excitations greater than 0.192618
Printed all double excitations greater than 0.010767
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= 0.452410
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.402085 10.941280
2 0.450804 12.267008
3 0.452409 12.310677
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -106.390200498076069
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9413 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9551 %
Double Excitation Contribution : 8.0449 %
||T1||/||T2|| : 3.3809
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 49 | | 0.942846 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 55 3 2 | 37 111 | 52313 | 0.058499 |
| 4 1 1 1 | 7 55 3 2 | 39 111 | 52315 | -0.066471 |
| 4 1 1 1 | 11 55 3 2 | 43 111 | 52319 | -0.088388 |
| 4 1 1 1 | 1 55 4 2 | 49 111 | 52325 | -0.086894 |
| 4 1 1 1 | 1 56 1 2 | 1 112 | 52403 | -0.065314 |
| 2 1 3 1 | 1 55 1 2 | 96 111 | 52372 | -0.065314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.191786
Printed all double excitations greater than 0.056727
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.2670 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6148 %
Double Excitation Contribution : 7.3852 %
||T1||/||T2|| : 3.5413
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 96 | | 0.540265 |
| 2 3 | 2 1 | 97 | | -0.364270 |
| 3 2 | 1 1 | 65 | | 0.540265 |
| 3 2 | 2 1 | 66 | | -0.364270 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | 0.014310 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | -0.015119 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.016451 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.033262 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.027174 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | -0.042365 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.035266 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | -0.029967 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.024960 |
| 4 1 1 1 | 2 36 2 3 | 18 148 | 56956 | -0.018446 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.011241 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.012142 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.015581 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.030332 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.024486 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | -0.036940 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.030424 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | -0.024697 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.020250 |
| 4 1 1 1 | 1 36 4 3 | 49 148 | 56987 | -0.015471 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | -0.013183 |
| 4 1 1 1 | 5 38 1 3 | 5 150 | 57195 | 0.011634 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.011490 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.022408 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.017242 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.028646 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.021975 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | 0.021007 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.016316 |
| 4 1 1 1 | 4 38 4 3 | 52 150 | 57242 | 0.011633 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.046274 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | -0.041843 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | 0.011298 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.020784 |
| 4 1 1 1 | 1 50 2 4 | 17 218 | 65775 | -0.017731 |
| 4 1 1 1 | 8 50 2 4 | 24 218 | 65782 | 0.011938 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.015581 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.030332 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.024486 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | -0.036940 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.030424 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | -0.024697 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.020250 |
| 4 1 1 1 | 16 50 4 4 | 64 218 | 65822 | -0.015471 |
| 4 1 1 1 | 15 52 2 4 | 31 220 | 66041 | -0.020510 |
| 4 1 1 1 | 1 52 3 4 | 33 220 | 66043 | 0.023638 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | 0.029029 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | 0.025862 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | -0.013183 |
| 4 1 1 1 | 3 52 4 4 | 51 220 | 66061 | 0.011634 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | 0.016316 |
| 4 1 1 1 | 3 53 1 4 | 3 221 | 66139 | 0.011633 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | 56889 | 0.032152 |
| 3 1 2 1 | 14 35 1 3 | 78 147 | 56890 | -0.015548 |
| 3 1 2 1 | 15 35 1 3 | 79 147 | 56891 | -0.036456 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.046274 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | -0.041843 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.011298 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.020784 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.011633 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.021025 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.015497 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.025513 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.018682 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | 57269 | 0.017932 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.013318 |
| 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | 0.014310 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | -0.015119 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.016451 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.033262 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.027174 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | -0.042365 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.035266 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | -0.029967 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.024960 |
| 3 1 2 1 | 31 50 1 4 | 95 218 | 65853 | -0.018446 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.011633 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.021025 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | 0.015497 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.025513 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.018682 |
| 3 1 2 1 | 30 52 1 4 | 94 220 | 66104 | 0.017932 |
| 2 1 3 1 | 2 35 1 3 | 97 147 | 56909 | -0.017731 |
| 2 1 3 1 | 9 35 1 3 | 104 147 | 56916 | 0.011938 |
| 2 1 3 1 | 16 37 1 3 | 111 149 | 57175 | -0.020510 |
| 2 1 3 1 | 18 37 1 3 | 113 149 | 57177 | 0.023638 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | 0.029029 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | 0.025862 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | 65755 | 0.032152 |
| 2 1 3 1 | 29 49 1 4 | 124 217 | 65756 | -0.015548 |
| 2 1 3 1 | 30 49 1 4 | 125 217 | 65757 | -0.036456 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | -0.011241 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.012142 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | 0.013318 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | 0.011490 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.022408 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | 0.017242 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.028646 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.021975 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | 0.021007 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9522
Printed all single excitations greater than 0.192473
Printed all double excitations greater than 0.010870
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.3107 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7544 %
Double Excitation Contribution : 7.2456 %
||T1||/||T2|| : 3.5779
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 | | -0.544140 |
| 2 3 | 2 1 | 97 | | 0.360943 |
| 3 2 | 1 1 | 65 | | 0.544140 |
| 3 2 | 2 1 | 66 | | -0.360943 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | 0.014388 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | -0.015212 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.015605 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.032794 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.027071 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | -0.042342 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.035387 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | -0.030036 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.025062 |
| 4 1 1 1 | 2 36 2 3 | 18 148 | 56956 | -0.018523 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.011286 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.012199 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.015605 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.030439 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.024600 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | -0.037161 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.030643 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | -0.024889 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.020416 |
| 4 1 1 1 | 1 36 4 3 | 49 148 | 56987 | -0.015601 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | -0.013042 |
| 4 1 1 1 | 5 38 1 3 | 5 150 | 57195 | 0.011507 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.020508 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.016310 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.027657 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.021426 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | 0.020526 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.015997 |
| 4 1 1 1 | 4 38 4 3 | 52 150 | 57242 | 0.011399 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.046636 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | 0.042141 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.011386 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | -0.020928 |
| 4 1 1 1 | 1 50 2 4 | 17 218 | 65775 | 0.017847 |
| 4 1 1 1 | 8 50 2 4 | 24 218 | 65782 | -0.012014 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | 0.015605 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | -0.030439 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.024600 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.037161 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.030643 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | 0.024889 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | 0.020416 |
| 4 1 1 1 | 16 50 4 4 | 64 218 | 65822 | 0.015601 |
| 4 1 1 1 | 15 52 2 4 | 31 220 | 66041 | 0.020388 |
| 4 1 1 1 | 1 52 3 4 | 33 220 | 66043 | -0.023496 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | -0.028778 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | -0.025583 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | 0.013042 |
| 4 1 1 1 | 3 52 4 4 | 51 220 | 66061 | -0.011507 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.015997 |
| 4 1 1 1 | 3 53 1 4 | 3 221 | 66139 | -0.011399 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | 56889 | 0.032427 |
| 3 1 2 1 | 14 35 1 3 | 78 147 | 56890 | -0.015669 |
| 3 1 2 1 | 15 35 1 3 | 79 147 | 56891 | -0.036766 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.046636 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | -0.042141 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.011386 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.020928 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.011330 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.020508 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.015217 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.025093 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.018502 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | 57269 | 0.017789 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.013240 |
| 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | -0.014388 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | 0.015212 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | 0.015605 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | -0.032794 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.027071 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.042342 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.035387 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | 0.030036 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | 0.025062 |
| 3 1 2 1 | 31 50 1 4 | 95 218 | 65853 | 0.018523 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.011330 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | 0.020508 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.015217 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.025093 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.018502 |
| 3 1 2 1 | 30 52 1 4 | 94 220 | 66104 | -0.017789 |
| 2 1 3 1 | 2 35 1 3 | 97 147 | 56909 | -0.017847 |
| 2 1 3 1 | 9 35 1 3 | 104 147 | 56916 | 0.012014 |
| 2 1 3 1 | 16 37 1 3 | 111 149 | 57175 | -0.020388 |
| 2 1 3 1 | 18 37 1 3 | 113 149 | 57177 | 0.023496 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | 0.028778 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | 0.025583 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | 65755 | -0.032427 |
| 2 1 3 1 | 29 49 1 4 | 124 217 | 65756 | 0.015669 |
| 2 1 3 1 | 30 49 1 4 | 125 217 | 65757 | 0.036766 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.011286 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | 0.012199 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.013240 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | 0.020508 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.016310 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.027657 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.021426 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | -0.020526 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9537
Printed all single excitations greater than 0.192618
Printed all double excitations greater than 0.010767
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= 0.450804
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.402090 10.941418
2 0.450808 12.267116
Converged root to diff. -0.000004 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -106.391801328232646
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9414 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9612 %
Double Excitation Contribution : 8.0388 %
||T1||/||T2|| : 3.3823
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 49 | | 0.942880 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 55 3 2 | 37 111 | 52313 | 0.058453 |
| 4 1 1 1 | 7 55 3 2 | 39 111 | 52315 | -0.066423 |
| 4 1 1 1 | 11 55 3 2 | 43 111 | 52319 | -0.088339 |
| 4 1 1 1 | 1 55 4 2 | 49 111 | 52325 | -0.086865 |
| 4 1 1 1 | 1 56 1 2 | 1 112 | 52403 | -0.065285 |
| 2 1 3 1 | 1 55 1 2 | 96 111 | 52372 | -0.065285 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.191793
Printed all double excitations greater than 0.056706
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.2671 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6202 %
Double Excitation Contribution : 7.3798 %
||T1||/||T2|| : 3.5427
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 | | 0.540292 |
| 2 3 | 2 1 | 97 | | -0.364267 |
| 3 2 | 1 1 | 65 | | 0.540292 |
| 3 2 | 2 1 | 66 | | -0.364267 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | 0.014307 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | -0.015117 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.016441 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.033243 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.027160 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | -0.042350 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.035256 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | -0.029961 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.024958 |
| 4 1 1 1 | 2 36 2 3 | 18 148 | 56956 | -0.018445 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.011241 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.012141 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.015571 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.030314 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.024472 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | -0.036924 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.030414 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | -0.024692 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.020248 |
| 4 1 1 1 | 1 36 4 3 | 49 148 | 56987 | -0.015470 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | -0.013180 |
| 4 1 1 1 | 5 38 1 3 | 5 150 | 57195 | 0.011632 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.011484 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.022399 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.017235 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.028637 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.021969 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | 0.021002 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.016314 |
| 4 1 1 1 | 4 38 4 3 | 52 150 | 57242 | 0.011632 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.046243 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | -0.041826 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | 0.011296 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.020780 |
| 4 1 1 1 | 1 50 2 4 | 17 218 | 65775 | -0.017729 |
| 4 1 1 1 | 8 50 2 4 | 24 218 | 65782 | 0.011938 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.015571 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.030314 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.024472 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | -0.036924 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.030414 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | -0.024692 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.020248 |
| 4 1 1 1 | 16 50 4 4 | 64 218 | 65822 | -0.015470 |
| 4 1 1 1 | 15 52 2 4 | 31 220 | 66041 | -0.020495 |
| 4 1 1 1 | 1 52 3 4 | 33 220 | 66043 | 0.023622 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | 0.029013 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | 0.025852 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | -0.013180 |
| 4 1 1 1 | 3 52 4 4 | 51 220 | 66061 | 0.011632 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | 0.016314 |
| 4 1 1 1 | 3 53 1 4 | 3 221 | 66139 | 0.011632 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | 56889 | 0.032123 |
| 3 1 2 1 | 14 35 1 3 | 78 147 | 56890 | -0.015536 |
| 3 1 2 1 | 15 35 1 3 | 79 147 | 56891 | -0.036426 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.046243 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | -0.041826 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.011296 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.020780 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.011627 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.021015 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.015490 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.025503 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.018676 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | 57269 | 0.017928 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.013317 |
| 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | 0.014307 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | -0.015117 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.016441 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.033243 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.027160 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | -0.042350 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.035256 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | -0.029961 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.024958 |
| 3 1 2 1 | 31 50 1 4 | 95 218 | 65853 | -0.018445 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.011627 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.021015 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | 0.015490 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.025503 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.018676 |
| 3 1 2 1 | 30 52 1 4 | 94 220 | 66104 | 0.017928 |
| 2 1 3 1 | 2 35 1 3 | 97 147 | 56909 | -0.017729 |
| 2 1 3 1 | 9 35 1 3 | 104 147 | 56916 | 0.011938 |
| 2 1 3 1 | 16 37 1 3 | 111 149 | 57175 | -0.020495 |
| 2 1 3 1 | 18 37 1 3 | 113 149 | 57177 | 0.023622 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | 0.029013 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | 0.025852 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | 65755 | 0.032123 |
| 2 1 3 1 | 29 49 1 4 | 124 217 | 65756 | -0.015536 |
| 2 1 3 1 | 30 49 1 4 | 125 217 | 65757 | -0.036426 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | -0.011241 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.012141 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | 0.013317 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | 0.011484 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.022399 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | 0.017235 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.028637 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.021969 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | 0.021002 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9522
Printed all single excitations greater than 0.192479
Printed all double excitations greater than 0.010866
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.402090
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.402105 10.941829
Converged root to diff. -0.000015 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -106.440504715515218
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9418 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0877 %
Double Excitation Contribution : 7.9123 %
||T1||/||T2|| : 3.4115
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 49 | | 0.943537 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 55 3 2 | 37 111 | 52313 | 0.057329 |
| 4 1 1 1 | 7 55 3 2 | 39 111 | 52315 | -0.065245 |
| 4 1 1 1 | 11 55 3 2 | 43 111 | 52319 | -0.087157 |
| 4 1 1 1 | 1 55 4 2 | 49 111 | 52325 | -0.086260 |
| 4 1 1 1 | 1 56 1 2 | 1 112 | 52403 | -0.064663 |
| 2 1 3 1 | 1 55 1 2 | 96 111 | 52372 | -0.064663 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
Printed all single excitations greater than 0.191925
Printed all double excitations greater than 0.056258
*******************************************************************************
--------------------------
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= 0.452657
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4023282329 10.9479081243
2 0.4478114092 12.1855683094
3 0.4520547760 12.3010361950
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.440281326064195
@@ 4 2 -106.394798149773678
@@ 4 3 -106.390554782927779
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9479 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0469 %
Double Excitation Contribution (+/-): 0.8336 % / 2.1195 %
||T1||/||T2|| : 5.7326
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 49 | | 0.968848 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 55 3 2 | 43 111 | (-) 52319 | 0.045368 |
| 4 1 1 1 | 1 55 4 2 | 49 111 | (-) 52325 | 0.044584 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.197025
Printed all double excitations greater than 0.034369
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1856 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3441 %
Double Excitation Contribution (+/-): 0.8304 % / 1.8255 %
||T1||/||T2|| : 6.0540
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 | | 0.537601 |
| 2 3 | 2 1 | 97 | | -0.384054 |
| 3 2 | 1 1 | 65 | | 0.537601 |
| 3 2 | 2 1 | 66 | | -0.384054 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 12 35 2 3 | 28 147 | (-) 56840 | -0.007097 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | 0.007507 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.007650 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.016107 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.013311 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | 0.020870 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.017459 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | 0.014862 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.012406 |
| 4 1 1 1 | 2 36 2 3 | 18 148 | (-) 56956 | 0.009173 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.006735 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.009044 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.014302 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.009520 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.011823 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | -0.014935 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | 0.018019 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.013153 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.014985 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | (+) 56983 | -0.010310 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | 0.012181 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.008541 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.010029 |
| 4 1 1 1 | 1 36 4 3 | 49 148 | (+) 56987 | -0.006676 |
| 4 1 1 1 | 1 36 4 3 | 49 148 | (-) 56987 | 0.007671 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | 0.006931 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.010734 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.008627 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.014589 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.011438 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | -0.010933 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.008581 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | -0.021465 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | 0.022986 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | -0.018817 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | 0.020768 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.009058 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.010322 |
| 4 1 1 1 | 1 50 2 4 | 17 218 | (+) 65775 | -0.007767 |
| 4 1 1 1 | 1 50 2 4 | 17 218 | (-) 65775 | 0.008814 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.006735 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.014302 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.011823 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.018019 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.014985 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | 0.012181 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.010029 |
| 4 1 1 1 | 16 50 4 4 | 64 218 | (-) 65822 | 0.007671 |
| 4 1 1 1 | 15 52 2 4 | 31 220 | (+) 66041 | -0.010116 |
| 4 1 1 1 | 15 52 2 4 | 31 220 | (-) 66041 | 0.010856 |
| 4 1 1 1 | 1 52 3 4 | 33 220 | (+) 66043 | 0.011596 |
| 4 1 1 1 | 1 52 3 4 | 33 220 | (-) 66043 | -0.012503 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | 0.014050 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | -0.015275 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | 0.012184 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | -0.013585 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | 0.006931 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | -0.008581 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | (+) 56889 | 0.015337 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | (-) 56889 | -0.016005 |
| 3 1 2 1 | 14 35 1 3 | 78 147 | (+) 56890 | -0.007353 |
| 3 1 2 1 | 14 35 1 3 | 78 147 | (-) 56890 | 0.007727 |
| 3 1 2 1 | 15 35 1 3 | 79 147 | (+) 56891 | -0.017240 |
| 3 1 2 1 | 15 35 1 3 | 79 147 | (-) 56891 | 0.018146 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.021465 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.022986 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | -0.018817 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.020768 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.009058 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.010322 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.009235 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.007351 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | 0.008626 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.012622 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.008112 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.009550 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | (+) 57269 | 0.007596 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | (-) 57269 | -0.009185 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | -0.006924 |
| 3 1 2 1 | 10 49 1 4 | 74 217 | (-) 65706 | -0.007097 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | 0.007507 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.007650 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.016107 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.013311 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.020870 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.017459 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | 0.014862 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.012406 |
| 3 1 2 1 | 31 50 1 4 | 95 218 | (-) 65853 | 0.009173 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.009044 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.009235 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | -0.007351 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.012622 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.009550 |
| 3 1 2 1 | 30 52 1 4 | 94 220 | (-) 66104 | -0.009185 |
| 2 1 3 1 | 2 35 1 3 | 97 147 | (+) 56909 | -0.007767 |
| 2 1 3 1 | 2 35 1 3 | 97 147 | (-) 56909 | 0.008814 |
| 2 1 3 1 | 16 37 1 3 | 111 149 | (+) 57175 | -0.010116 |
| 2 1 3 1 | 16 37 1 3 | 111 149 | (-) 57175 | 0.010856 |
| 2 1 3 1 | 18 37 1 3 | 113 149 | (+) 57177 | 0.011596 |
| 2 1 3 1 | 18 37 1 3 | 113 149 | (-) 57177 | -0.012503 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | 0.014050 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | -0.015275 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | 0.012184 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | -0.013585 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | (+) 65755 | 0.015337 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | (-) 65755 | -0.016005 |
| 2 1 3 1 | 29 49 1 4 | 124 217 | (+) 65756 | -0.007353 |
| 2 1 3 1 | 29 49 1 4 | 124 217 | (-) 65756 | 0.007727 |
| 2 1 3 1 | 30 49 1 4 | 125 217 | (+) 65757 | -0.017240 |
| 2 1 3 1 | 30 49 1 4 | 125 217 | (-) 65757 | 0.018146 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | -0.006924 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.010734 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | -0.008627 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.014589 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.011438 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | -0.010933 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.009520 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.014935 |
| 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | -0.008626 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.013153 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.008112 |
| 4 2 1 2 | 7 10 3 1 | 39 234 | (+) 67813 | 0.010310 |
| 4 2 1 2 | 8 10 3 1 | 40 234 | (+) 67814 | -0.007596 |
| 4 2 1 2 | 1 19 4 1 | 49 243 | (+) 68957 | 0.006676 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.008541 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9449
Printed all single excitations greater than 0.197326
Printed all double excitations greater than 0.006519
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.3010 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2362 %
Double Excitation Contribution (+/-): 0.8661 % / 1.8977 %
||T1||/||T2|| : 5.9314
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 | | -0.555400 |
| 2 3 | 2 1 | 97 | | 0.371013 |
| 3 2 | 1 1 | 65 | | 0.555400 |
| 3 2 | 2 1 | 66 | | -0.371013 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 12 35 2 3 | 28 147 | (-) 56840 | -0.007354 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | 0.007766 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.008422 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.017056 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.013951 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | 0.021768 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.018143 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | 0.015424 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.012854 |
| 4 1 1 1 | 2 36 2 3 | 18 148 | (-) 56956 | 0.009501 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.007031 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.009719 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.014896 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.010116 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.012304 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | -0.015804 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | 0.018680 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.013881 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.015524 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | (+) 56983 | -0.010859 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | 0.012565 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.008983 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.010344 |
| 4 1 1 1 | 1 36 4 3 | 49 148 | (+) 56987 | -0.007045 |
| 4 1 1 1 | 1 36 4 3 | 49 148 | (-) 56987 | 0.007909 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | 0.006707 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.011283 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.008748 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.014525 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.011227 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | -0.010733 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.008363 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.022272 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.023816 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | 0.019495 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | -0.021508 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.009374 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.010681 |
| 4 1 1 1 | 1 50 2 4 | 17 218 | (+) 65775 | 0.008030 |
| 4 1 1 1 | 1 50 2 4 | 17 218 | (-) 65775 | -0.009111 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | -0.007031 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | 0.014896 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.012304 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.018680 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.015524 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | -0.012565 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.010344 |
| 4 1 1 1 | 16 50 4 4 | 64 218 | (-) 65822 | -0.007909 |
| 4 1 1 1 | 15 52 2 4 | 31 220 | (+) 66041 | 0.009864 |
| 4 1 1 1 | 15 52 2 4 | 31 220 | (-) 66041 | -0.010528 |
| 4 1 1 1 | 1 52 3 4 | 33 220 | (+) 66043 | -0.011307 |
| 4 1 1 1 | 1 52 3 4 | 33 220 | (-) 66043 | 0.012126 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | -0.013660 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | 0.014813 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | -0.011799 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | 0.013158 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | -0.006707 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.008363 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | (+) 56889 | 0.015929 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | (-) 56889 | -0.016582 |
| 3 1 2 1 | 14 35 1 3 | 78 147 | (+) 56890 | -0.007639 |
| 3 1 2 1 | 14 35 1 3 | 78 147 | (-) 56890 | 0.008013 |
| 3 1 2 1 | 15 35 1 3 | 79 147 | (+) 56891 | -0.017902 |
| 3 1 2 1 | 15 35 1 3 | 79 147 | (-) 56891 | 0.018796 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.022272 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.023816 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | -0.019495 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.021508 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.009374 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.010681 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.009133 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.007192 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | 0.008798 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.012358 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.008177 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.009233 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | (+) 57269 | 0.007750 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | (-) 57269 | -0.008889 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | -0.006654 |
| 3 1 2 1 | 10 49 1 4 | 74 217 | (-) 65706 | 0.007354 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | -0.007766 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | -0.008422 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | 0.017056 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.013951 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.021768 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.018143 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | -0.015424 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.012854 |
| 3 1 2 1 | 31 50 1 4 | 95 218 | (-) 65853 | -0.009501 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | 0.009719 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.009133 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.007192 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.012358 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.009233 |
| 3 1 2 1 | 30 52 1 4 | 94 220 | (-) 66104 | 0.008889 |
| 2 1 3 1 | 2 35 1 3 | 97 147 | (+) 56909 | -0.008030 |
| 2 1 3 1 | 2 35 1 3 | 97 147 | (-) 56909 | 0.009111 |
| 2 1 3 1 | 16 37 1 3 | 111 149 | (+) 57175 | -0.009864 |
| 2 1 3 1 | 16 37 1 3 | 111 149 | (-) 57175 | 0.010528 |
| 2 1 3 1 | 18 37 1 3 | 113 149 | (+) 57177 | 0.011307 |
| 2 1 3 1 | 18 37 1 3 | 113 149 | (-) 57177 | -0.012126 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | 0.013660 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | -0.014813 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | 0.011799 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | -0.013158 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | (+) 65755 | -0.015929 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | (-) 65755 | 0.016582 |
| 2 1 3 1 | 29 49 1 4 | 124 217 | (+) 65756 | 0.007639 |
| 2 1 3 1 | 29 49 1 4 | 124 217 | (-) 65756 | -0.008013 |
| 2 1 3 1 | 30 49 1 4 | 125 217 | (+) 65757 | 0.017902 |
| 2 1 3 1 | 30 49 1 4 | 125 217 | (-) 65757 | -0.018796 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.006654 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.011283 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.008748 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.014525 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.011227 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | 0.010733 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.010116 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.015804 |
| 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | 0.008798 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.013881 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.008177 |
| 4 2 1 2 | 7 10 3 1 | 39 234 | (+) 67813 | -0.010859 |
| 4 2 1 2 | 8 10 3 1 | 40 234 | (+) 67814 | 0.007750 |
| 4 2 1 2 | 1 19 4 1 | 49 243 | (+) 68957 | -0.007045 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | -0.008983 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9556
Printed all single excitations greater than 0.197217
Printed all double excitations greater than 0.006650
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= 0.452055
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.402322 10.947741
2 0.447806 12.185430
3 0.452050 12.300896
Converged root to diff. 0.000005 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -106.390559943531898
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9477 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0469 %
Double Excitation Contribution (+/-): 0.8336 % / 2.1195 %
||T1||/||T2|| : 5.7326
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 49 | | 0.968848 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 55 3 2 | 43 111 | (-) 52319 | 0.045368 |
| 4 1 1 1 | 1 55 4 2 | 49 111 | (-) 52325 | 0.044584 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.197025
Printed all double excitations greater than 0.034369
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1854 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3441 %
Double Excitation Contribution (+/-): 0.8304 % / 1.8255 %
||T1||/||T2|| : 6.0540
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 | | 0.537601 |
| 2 3 | 2 1 | 97 | | -0.384054 |
| 3 2 | 1 1 | 65 | | 0.537601 |
| 3 2 | 2 1 | 66 | | -0.384054 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 12 35 2 3 | 28 147 | (-) 56840 | -0.007097 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | 0.007507 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.007650 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.016107 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.013311 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | 0.020870 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.017459 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | 0.014862 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.012406 |
| 4 1 1 1 | 2 36 2 3 | 18 148 | (-) 56956 | 0.009173 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.006735 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.009044 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.014302 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.009520 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.011823 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | -0.014935 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | 0.018019 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.013153 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.014985 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | (+) 56983 | -0.010310 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | 0.012181 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.008541 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.010029 |
| 4 1 1 1 | 1 36 4 3 | 49 148 | (+) 56987 | -0.006676 |
| 4 1 1 1 | 1 36 4 3 | 49 148 | (-) 56987 | 0.007671 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | 0.006931 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.010734 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.008627 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.014589 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.011438 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | -0.010933 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.008581 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | -0.021465 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | 0.022986 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | -0.018817 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | 0.020768 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.009058 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.010322 |
| 4 1 1 1 | 1 50 2 4 | 17 218 | (+) 65775 | -0.007767 |
| 4 1 1 1 | 1 50 2 4 | 17 218 | (-) 65775 | 0.008814 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.006735 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.014302 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.011823 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.018019 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.014985 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | 0.012181 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.010029 |
| 4 1 1 1 | 16 50 4 4 | 64 218 | (-) 65822 | 0.007671 |
| 4 1 1 1 | 15 52 2 4 | 31 220 | (+) 66041 | -0.010116 |
| 4 1 1 1 | 15 52 2 4 | 31 220 | (-) 66041 | 0.010856 |
| 4 1 1 1 | 1 52 3 4 | 33 220 | (+) 66043 | 0.011596 |
| 4 1 1 1 | 1 52 3 4 | 33 220 | (-) 66043 | -0.012503 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | 0.014050 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | -0.015275 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | 0.012184 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | -0.013585 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | 0.006931 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | -0.008581 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | (+) 56889 | 0.015337 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | (-) 56889 | -0.016005 |
| 3 1 2 1 | 14 35 1 3 | 78 147 | (+) 56890 | -0.007353 |
| 3 1 2 1 | 14 35 1 3 | 78 147 | (-) 56890 | 0.007727 |
| 3 1 2 1 | 15 35 1 3 | 79 147 | (+) 56891 | -0.017240 |
| 3 1 2 1 | 15 35 1 3 | 79 147 | (-) 56891 | 0.018146 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.021465 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.022986 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | -0.018817 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.020768 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.009058 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.010322 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.009235 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.007351 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | 0.008626 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.012622 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.008112 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.009550 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | (+) 57269 | 0.007596 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | (-) 57269 | -0.009185 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | -0.006924 |
| 3 1 2 1 | 10 49 1 4 | 74 217 | (-) 65706 | -0.007097 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | 0.007507 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.007650 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.016107 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.013311 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.020870 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.017459 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | 0.014862 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.012406 |
| 3 1 2 1 | 31 50 1 4 | 95 218 | (-) 65853 | 0.009173 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.009044 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.009235 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | -0.007351 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.012622 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.009550 |
| 3 1 2 1 | 30 52 1 4 | 94 220 | (-) 66104 | -0.009185 |
| 2 1 3 1 | 2 35 1 3 | 97 147 | (+) 56909 | -0.007767 |
| 2 1 3 1 | 2 35 1 3 | 97 147 | (-) 56909 | 0.008814 |
| 2 1 3 1 | 16 37 1 3 | 111 149 | (+) 57175 | -0.010116 |
| 2 1 3 1 | 16 37 1 3 | 111 149 | (-) 57175 | 0.010856 |
| 2 1 3 1 | 18 37 1 3 | 113 149 | (+) 57177 | 0.011596 |
| 2 1 3 1 | 18 37 1 3 | 113 149 | (-) 57177 | -0.012503 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | 0.014050 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | -0.015275 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | 0.012184 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | -0.013585 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | (+) 65755 | 0.015337 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | (-) 65755 | -0.016005 |
| 2 1 3 1 | 29 49 1 4 | 124 217 | (+) 65756 | -0.007353 |
| 2 1 3 1 | 29 49 1 4 | 124 217 | (-) 65756 | 0.007727 |
| 2 1 3 1 | 30 49 1 4 | 125 217 | (+) 65757 | -0.017240 |
| 2 1 3 1 | 30 49 1 4 | 125 217 | (-) 65757 | 0.018146 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | -0.006924 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.010734 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | -0.008627 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.014589 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.011438 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | -0.010933 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.009520 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.014935 |
| 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | -0.008626 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.013153 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.008112 |
| 4 2 1 2 | 7 10 3 1 | 39 234 | (+) 67813 | 0.010310 |
| 4 2 1 2 | 8 10 3 1 | 40 234 | (+) 67814 | -0.007596 |
| 4 2 1 2 | 1 19 4 1 | 49 243 | (+) 68957 | 0.006676 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.008541 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9449
Printed all single excitations greater than 0.197326
Printed all double excitations greater than 0.006519
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.3009 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2362 %
Double Excitation Contribution (+/-): 0.8661 % / 1.8977 %
||T1||/||T2|| : 5.9314
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 | | -0.555400 |
| 2 3 | 2 1 | 97 | | 0.371013 |
| 3 2 | 1 1 | 65 | | 0.555400 |
| 3 2 | 2 1 | 66 | | -0.371013 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 12 35 2 3 | 28 147 | (-) 56840 | -0.007354 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | 0.007766 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.008422 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.017056 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.013951 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | 0.021768 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.018143 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | 0.015424 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.012854 |
| 4 1 1 1 | 2 36 2 3 | 18 148 | (-) 56956 | 0.009501 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.007031 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.009719 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.014896 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.010116 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.012304 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | -0.015804 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | 0.018680 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.013881 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.015524 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | (+) 56983 | -0.010859 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | 0.012565 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.008983 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.010344 |
| 4 1 1 1 | 1 36 4 3 | 49 148 | (+) 56987 | -0.007045 |
| 4 1 1 1 | 1 36 4 3 | 49 148 | (-) 56987 | 0.007909 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | 0.006707 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.011283 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.008748 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.014525 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.011227 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | -0.010733 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.008363 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.022272 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.023816 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | 0.019495 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | -0.021508 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.009374 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.010681 |
| 4 1 1 1 | 1 50 2 4 | 17 218 | (+) 65775 | 0.008030 |
| 4 1 1 1 | 1 50 2 4 | 17 218 | (-) 65775 | -0.009111 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | -0.007031 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | 0.014896 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.012304 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.018680 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.015524 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | -0.012565 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.010344 |
| 4 1 1 1 | 16 50 4 4 | 64 218 | (-) 65822 | -0.007909 |
| 4 1 1 1 | 15 52 2 4 | 31 220 | (+) 66041 | 0.009864 |
| 4 1 1 1 | 15 52 2 4 | 31 220 | (-) 66041 | -0.010528 |
| 4 1 1 1 | 1 52 3 4 | 33 220 | (+) 66043 | -0.011307 |
| 4 1 1 1 | 1 52 3 4 | 33 220 | (-) 66043 | 0.012126 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | -0.013660 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | 0.014813 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | -0.011799 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | 0.013158 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | -0.006707 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.008363 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | (+) 56889 | 0.015929 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | (-) 56889 | -0.016582 |
| 3 1 2 1 | 14 35 1 3 | 78 147 | (+) 56890 | -0.007639 |
| 3 1 2 1 | 14 35 1 3 | 78 147 | (-) 56890 | 0.008013 |
| 3 1 2 1 | 15 35 1 3 | 79 147 | (+) 56891 | -0.017902 |
| 3 1 2 1 | 15 35 1 3 | 79 147 | (-) 56891 | 0.018796 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.022272 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.023816 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | -0.019495 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.021508 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.009374 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.010681 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.009133 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.007192 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | 0.008798 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.012358 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.008177 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.009233 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | (+) 57269 | 0.007750 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | (-) 57269 | -0.008889 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | -0.006654 |
| 3 1 2 1 | 10 49 1 4 | 74 217 | (-) 65706 | 0.007354 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | -0.007766 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | -0.008422 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | 0.017056 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.013951 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.021768 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.018143 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | -0.015424 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.012854 |
| 3 1 2 1 | 31 50 1 4 | 95 218 | (-) 65853 | -0.009501 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | 0.009719 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.009133 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.007192 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.012358 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.009233 |
| 3 1 2 1 | 30 52 1 4 | 94 220 | (-) 66104 | 0.008889 |
| 2 1 3 1 | 2 35 1 3 | 97 147 | (+) 56909 | -0.008030 |
| 2 1 3 1 | 2 35 1 3 | 97 147 | (-) 56909 | 0.009111 |
| 2 1 3 1 | 16 37 1 3 | 111 149 | (+) 57175 | -0.009864 |
| 2 1 3 1 | 16 37 1 3 | 111 149 | (-) 57175 | 0.010528 |
| 2 1 3 1 | 18 37 1 3 | 113 149 | (+) 57177 | 0.011307 |
| 2 1 3 1 | 18 37 1 3 | 113 149 | (-) 57177 | -0.012126 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | 0.013660 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | -0.014813 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | 0.011799 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | -0.013158 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | (+) 65755 | -0.015929 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | (-) 65755 | 0.016582 |
| 2 1 3 1 | 29 49 1 4 | 124 217 | (+) 65756 | 0.007639 |
| 2 1 3 1 | 29 49 1 4 | 124 217 | (-) 65756 | -0.008013 |
| 2 1 3 1 | 30 49 1 4 | 125 217 | (+) 65757 | 0.017902 |
| 2 1 3 1 | 30 49 1 4 | 125 217 | (-) 65757 | -0.018796 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.006654 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.011283 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.008748 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.014525 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.011227 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | 0.010733 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.010116 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.015804 |
| 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | 0.008798 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.013881 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.008177 |
| 4 2 1 2 | 7 10 3 1 | 39 234 | (+) 67813 | -0.010859 |
| 4 2 1 2 | 8 10 3 1 | 40 234 | (+) 67814 | 0.007750 |
| 4 2 1 2 | 1 19 4 1 | 49 243 | (+) 68957 | -0.007045 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | -0.008983 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9556
Printed all single excitations greater than 0.197217
Printed all double excitations greater than 0.006650
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= 0.447806
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.402338 10.948175
2 0.447819 12.185780
Converged root to diff. -0.000013 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -106.394790383831833
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9482 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0520 %
Double Excitation Contribution (+/-): 0.8321 % / 2.1159 %
||T1||/||T2|| : 5.7377
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 49 | | 0.968876 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 55 3 2 | 43 111 | (-) 52319 | 0.045311 |
| 4 1 1 1 | 1 55 4 2 | 49 111 | (-) 52325 | 0.044551 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.197030
Printed all double excitations greater than 0.034340
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1858 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3489 %
Double Excitation Contribution (+/-): 0.8286 % / 1.8225 %
||T1||/||T2|| : 6.0597
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 | | 0.537631 |
| 2 3 | 2 1 | 97 | | -0.384051 |
| 3 2 | 1 1 | 65 | | 0.537631 |
| 3 2 | 2 1 | 66 | | -0.384051 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 12 35 2 3 | 28 147 | (-) 56840 | -0.007094 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | 0.007505 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.007638 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.016087 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.013296 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | 0.020851 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.017448 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | 0.014855 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.012403 |
| 4 1 1 1 | 2 36 2 3 | 18 148 | (-) 56956 | 0.009172 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.006723 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.009029 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.014281 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.009505 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.011808 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | -0.014917 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | 0.018000 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.013141 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.014974 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | (+) 56983 | -0.010303 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | 0.012174 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.008538 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.010026 |
| 4 1 1 1 | 1 36 4 3 | 49 148 | (+) 56987 | -0.006674 |
| 4 1 1 1 | 1 36 4 3 | 49 148 | (-) 56987 | 0.007669 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | 0.006928 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.010723 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.008619 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.014579 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.011433 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | -0.010929 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.008580 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | -0.021429 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | 0.022950 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | -0.018799 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | 0.020749 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.009054 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.010318 |
| 4 1 1 1 | 1 50 2 4 | 17 218 | (+) 65775 | -0.007764 |
| 4 1 1 1 | 1 50 2 4 | 17 218 | (-) 65775 | 0.008811 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.006723 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.014281 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.011808 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.018000 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.014974 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | 0.012174 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.010026 |
| 4 1 1 1 | 16 50 4 4 | 64 218 | (-) 65822 | 0.007669 |
| 4 1 1 1 | 15 52 2 4 | 31 220 | (+) 66041 | -0.010100 |
| 4 1 1 1 | 15 52 2 4 | 31 220 | (-) 66041 | 0.010837 |
| 4 1 1 1 | 1 52 3 4 | 33 220 | (+) 66043 | 0.011579 |
| 4 1 1 1 | 1 52 3 4 | 33 220 | (-) 66043 | -0.012483 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | 0.014034 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | -0.015255 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | 0.012174 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | -0.013574 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | 0.006928 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | -0.008580 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | (+) 56889 | 0.015303 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | (-) 56889 | -0.015971 |
| 3 1 2 1 | 14 35 1 3 | 78 147 | (+) 56890 | -0.007339 |
| 3 1 2 1 | 14 35 1 3 | 78 147 | (-) 56890 | 0.007713 |
| 3 1 2 1 | 15 35 1 3 | 79 147 | (+) 56891 | -0.017205 |
| 3 1 2 1 | 15 35 1 3 | 79 147 | (-) 56891 | 0.018111 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.021429 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.022950 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | -0.018799 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.020749 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.009054 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.010318 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.009224 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.007344 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | 0.008617 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.012612 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.008106 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.009544 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | (+) 57269 | 0.007591 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | (-) 57269 | -0.009181 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | -0.006923 |
| 3 1 2 1 | 10 49 1 4 | 74 217 | (-) 65706 | -0.007094 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | 0.007505 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.007638 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.016087 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.013296 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.020851 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.017448 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | 0.014855 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.012403 |
| 3 1 2 1 | 31 50 1 4 | 95 218 | (-) 65853 | 0.009172 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.009029 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.009224 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | -0.007344 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.012612 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.009544 |
| 3 1 2 1 | 30 52 1 4 | 94 220 | (-) 66104 | -0.009181 |
| 2 1 3 1 | 2 35 1 3 | 97 147 | (+) 56909 | -0.007764 |
| 2 1 3 1 | 2 35 1 3 | 97 147 | (-) 56909 | 0.008811 |
| 2 1 3 1 | 16 37 1 3 | 111 149 | (+) 57175 | -0.010100 |
| 2 1 3 1 | 16 37 1 3 | 111 149 | (-) 57175 | 0.010837 |
| 2 1 3 1 | 18 37 1 3 | 113 149 | (+) 57177 | 0.011579 |
| 2 1 3 1 | 18 37 1 3 | 113 149 | (-) 57177 | -0.012483 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | 0.014034 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | -0.015255 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | 0.012174 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | -0.013574 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | (+) 65755 | 0.015303 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | (-) 65755 | -0.015971 |
| 2 1 3 1 | 29 49 1 4 | 124 217 | (+) 65756 | -0.007339 |
| 2 1 3 1 | 29 49 1 4 | 124 217 | (-) 65756 | 0.007713 |
| 2 1 3 1 | 30 49 1 4 | 125 217 | (+) 65757 | -0.017205 |
| 2 1 3 1 | 30 49 1 4 | 125 217 | (-) 65757 | 0.018111 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | -0.006923 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.010723 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | -0.008619 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.014579 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.011433 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | -0.010929 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.009505 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.014917 |
| 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | -0.008617 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.013141 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.008106 |
| 4 2 1 2 | 7 10 3 1 | 39 234 | (+) 67813 | 0.010303 |
| 4 2 1 2 | 8 10 3 1 | 40 234 | (+) 67814 | -0.007591 |
| 4 2 1 2 | 1 19 4 1 | 49 243 | (+) 68957 | 0.006674 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.008538 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9449
Printed all single excitations greater than 0.197331
Printed all double excitations greater than 0.006513
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.402338
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.402344 10.948344
Converged root to diff. -0.000006 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -106.440265295990798
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9483 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0986 %
Double Excitation Contribution (+/-): 0.8185 % / 2.0828 %
||T1||/||T2|| : 5.7850
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 49 | | 0.969109 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 55 3 2 | 43 111 | (-) 52319 | 0.044724 |
| 4 1 1 1 | 1 55 4 2 | 49 111 | (-) 52325 | 0.044245 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.197077
Printed all double excitations greater than 0.034067
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -106.4544367606
Total MP2 energy: -106.8306660682
Total CC2 energy: -106.8345774842
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1928317 | 5.24722 | 42321.674 | 92.46 |
| ^1A1 | 2 | 0.2700590 | 7.34868 | 59271.103 | 92.35 |
| ^1A1 | 3 | 0.2994731 | 8.14908 | 65726.742 | 92.30 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1896820 | 5.16151 | 41630.391 | 97.72 |
| ^3A1 | 2 | 0.2679297 | 7.29074 | 58803.767 | 97.29 |
| ^3A1 | 3 | 0.2984109 | 8.12017 | 65493.616 | 96.95 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2647503 | 7.20422 | 58105.965 | 92.49 |
| ^1B1 | 2 | 0.3335560 | 9.07652 | 73207.084 | 92.30 |
| ^1B1 | 3 | 0.3515706 | 9.56672 | 77160.836 | 93.10 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2638576 | 7.17993 | 57910.045 | 97.28 |
| ^3B1 | 2 | 0.3326984 | 9.05318 | 73018.853 | 97.15 |
| ^3B1 | 3 | 0.3490950 | 9.49936 | 76617.506 | 97.71 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2647503 | 7.20422 | 58105.965 | 92.49 |
| ^1B2 | 2 | 0.3335560 | 9.07652 | 73207.084 | 92.30 |
| ^1B2 | 3 | 0.3515706 | 9.56672 | 77160.836 | 93.10 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2638576 | 7.17993 | 57910.045 | 97.28 |
| ^3B2 | 2 | 0.3326984 | 9.05318 | 73018.853 | 97.15 |
| ^3B2 | 3 | 0.3490950 | 9.49936 | 76617.506 | 97.71 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3672404 | 9.99312 | 80599.960 | 92.53 |
| ^1A2 | 2 | 0.4210196 | 11.45653 | 92403.125 | 92.96 |
| ^1A2 | 3 | 0.4223229 | 11.49199 | 92689.154 | 93.08 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3676077 | 10.00311 | 80680.565 | 97.18 |
| ^3A2 | 2 | 0.4192201 | 11.40756 | 92008.184 | 97.38 |
| ^3A2 | 3 | 0.4221212 | 11.48650 | 92644.900 | 97.27 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.6417457477
2 ^1A1 -106.5645184656
3 ^1A1 -106.5351044086
1 ^3A1 -106.6448954621
2 ^3A1 -106.5666478072
3 ^3A1 -106.5361666112
1 ^1B1 -106.5698272240
2 ^1B1 -106.5010214636
3 ^1B1 -106.4830068427
1 ^3B1 -106.5707199035
2 ^3B1 -106.5018791058
3 ^3B1 -106.4854824392
1 ^1B2 -106.5698272240
2 ^1B2 -106.5010214636
3 ^1B2 -106.4830068427
1 ^3B2 -106.5707199035
2 ^3B2 -106.5018791058
3 ^3B2 -106.4854824392
1 ^1A2 -106.4673370425
2 ^1A2 -106.4135578625
3 ^1A2 -106.4122546200
1 ^3A2 -106.4669697784
2 ^3A2 -106.4153573488
3 ^3A2 -106.4124562569
Total SCF energy: -106.4544367606
Total RSTAR energy: -106.8345774842
Total CCSD energy: -106.8325524744
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2256265 | 6.13961 | 49519.298 | 95.45 |
| ^1A1 | 2 | 0.3070256 | 8.35459 | 67384.322 | 95.53 |
| ^1A1 | 3 | 0.3420992 | 9.30899 | 75082.095 | 95.71 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2152301 | 5.85671 | 47237.536 | 98.60 |
| ^3A1 | 2 | 0.3016822 | 8.20919 | 66211.590 | 98.53 |
| ^3A1 | 3 | 0.3405350 | 9.26643 | 74738.793 | 98.47 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2991605 | 8.14057 | 65658.145 | 95.64 |
| ^1B1 | 2 | 0.3716011 | 10.11178 | 81557.021 | 95.67 |
| ^1B1 | 3 | 0.3779127 | 10.28353 | 82942.255 | 95.53 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2969561 | 8.08059 | 65174.319 | 98.53 |
| ^3B1 | 2 | 0.3699789 | 10.06764 | 81200.985 | 98.51 |
| ^3B1 | 3 | 0.3723184 | 10.13130 | 81714.433 | 98.61 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2991605 | 8.14057 | 65658.145 | 95.64 |
| ^1B2 | 2 | 0.3716011 | 10.11178 | 81557.021 | 95.67 |
| ^1B2 | 3 | 0.3779127 | 10.28353 | 82942.255 | 95.53 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2969561 | 8.08059 | 65174.319 | 98.53 |
| ^3B2 | 2 | 0.3699789 | 10.06764 | 81200.985 | 98.51 |
| ^3B2 | 3 | 0.3723184 | 10.13130 | 81714.433 | 98.61 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4035760 | 10.98186 | 88574.686 | 95.61 |
| ^1A2 | 2 | 0.4515462 | 12.28720 | 99102.926 | 95.75 |
| ^1A2 | 3 | 0.4531044 | 12.32960 | 99444.912 | 95.90 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4037277 | 10.98599 | 88607.990 | 98.46 |
| ^3A2 | 2 | 0.4479326 | 12.18887 | 98309.849 | 98.62 |
| ^3A2 | 3 | 0.4526569 | 12.31742 | 99346.708 | 98.56 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.6069259505
2 ^1A1 -106.5255269079
3 ^1A1 -106.4904532761
1 ^3A1 -106.6173224241
2 ^3A1 -106.5308702678
3 ^3A1 -106.4920174747
1 ^1B1 -106.5333919493
2 ^1B1 -106.4609513400
3 ^1B1 -106.4546397512
1 ^3B1 -106.5355964232
2 ^3B1 -106.4625735618
3 ^3B1 -106.4602341190
1 ^1B2 -106.5333919493
2 ^1B2 -106.4609513400
3 ^1B2 -106.4546397512
1 ^3B2 -106.5355964232
2 ^3B2 -106.4625735618
3 ^3B2 -106.4602341190
1 ^1A2 -106.4289765052
2 ^1A2 -106.3810063137
3 ^1A2 -106.3794481126
1 ^3A2 -106.4288247627
2 ^3A2 -106.3846198387
3 ^3A2 -106.3798955637
Total SCF energy: -106.4544367606
Total RSTAR energy: -106.8325524744
Total CC3 energy: -106.8426095590
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2230736 | 6.07014 | 48959.001 | 91.82 |
| ^1A1 | 2 | 0.3052171 | 8.30538 | 66987.404 | 92.04 |
| ^1A1 | 3 | 0.3405891 | 9.26790 | 74750.677 | 92.24 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2157500 | 5.87086 | 47351.647 | 97.62 |
| ^3A1 | 2 | 0.3012085 | 8.19630 | 66107.623 | 97.30 |
| ^3A1 | 3 | 0.3392385 | 9.23115 | 74454.241 | 97.04 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2980755 | 8.11105 | 65420.020 | 92.30 |
| ^1B1 | 2 | 0.3703703 | 10.07829 | 81286.890 | 92.17 |
| ^1B1 | 3 | 0.3768745 | 10.25528 | 82714.383 | 92.41 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2963045 | 8.06285 | 65031.310 | 97.34 |
| ^3B1 | 2 | 0.3689877 | 10.04067 | 80983.432 | 97.19 |
| ^3B1 | 3 | 0.3727288 | 10.14247 | 81804.509 | 97.54 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2980755 | 8.11105 | 65420.020 | 92.30 |
| ^1B2 | 2 | 0.3703703 | 10.07829 | 81286.890 | 92.17 |
| ^1B2 | 3 | 0.3768745 | 10.25528 | 82714.383 | 92.41 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2963045 | 8.06285 | 65031.310 | 97.34 |
| ^3B2 | 2 | 0.3689877 | 10.04067 | 80983.432 | 97.19 |
| ^3B2 | 3 | 0.3727288 | 10.14247 | 81804.509 | 97.54 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4021048 | 10.94183 | 88251.811 | 92.09 |
| ^1A2 | 2 | 0.4508082 | 12.26712 | 98940.969 | 92.62 |
| ^1A2 | 3 | 0.4524091 | 12.31068 | 99292.311 | 92.75 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4023443 | 10.94834 | 88304.358 | 97.10 |
| ^3A2 | 2 | 0.4478192 | 12.18578 | 98284.947 | 97.35 |
| ^3A2 | 3 | 0.4520496 | 12.30090 | 99213.422 | 97.24 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.6195359368
2 ^1A1 -106.5373924853
3 ^1A1 -106.5020204100
1 ^3A1 -106.6268595769
2 ^3A1 -106.5414010621
3 ^3A1 -106.5033710735
1 ^1B1 -106.5445340110
2 ^1B1 -106.4722392343
3 ^1B1 -106.4657350961
1 ^3B1 -106.5463051070
2 ^3B1 -106.4736218914
3 ^3B1 -106.4698807881
1 ^1B2 -106.5445340110
2 ^1B2 -106.4722392343
3 ^1B2 -106.4657350961
1 ^3B2 -106.5463051070
2 ^3B2 -106.4736218914
3 ^3B2 -106.4698807881
1 ^1A2 -106.4405047155
2 ^1A2 -106.3918013282
3 ^1A2 -106.3902004981
1 ^3A2 -106.4402652960
2 ^3A2 -106.3947903838
3 ^3A2 -106.3905599435
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 84054.688 21142.437
Date and time (Linux) : Thu Jan 23 04:08:59 2020
Host name : cribbar001
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 23 hours 21 minutes 3 seconds
Total wall time used in DALTON: 5 hours 52 minutes 25 seconds
Date and time (Linux) : Thu Jan 23 04:08:59 2020
Host name : cribbar001
Reference in New Issue Copy Permalink