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BSE-PES/Data/diatomics/N2/QZ/n2_n2-15.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Fri Jan 24 07:44:43 2020
Host name : nazare116
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/N2/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
3 3 3 3 3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVQZ
N2/Scan
Dalton Run w/o symmetry
AtomTypes=1 Charge=0 Cartesian
Charge=7.0 Atoms=2
N 0.0000000 0.0000000000 0.000
N 0.00000000 0.0000000000 1.500
*******************************************************************
*********** 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: N2/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 7.00000
Number of symmetry independent centers: 2
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 7 :
"/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: D(oo,h)
Symmetry Independent Centres
----------------------------
7 : 0.00000000 0.00000000 0.75000000 Isotope 1
The following elements were found: X Y Z
SYMGRP: Point group information
-------------------------------
@ Full point group is: D(oo,h)
@ Represented as: D2h
@ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
Reflection in the xy-plane
* Group multiplication table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
E | E C2z C2y C2x i Oxy Oxz Oyz
C2z | C2z E C2x C2y Oxy i Oyz Oxz
C2y | C2y C2x E C2z Oxz Oyz i Oxy
C2x | C2x C2y C2z E Oyz Oxz Oxy i
i | i Oxy Oxz Oyz E C2z C2y C2x
Oxy | Oxy i Oyz Oxz C2z E C2x C2y
Oxz | Oxz Oyz i Oxy C2y C2x E C2z
Oyz | Oyz Oxz Oxy i C2x C2y C2z E
* Character table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
Ag | 1 1 1 1 1 1 1 1
B3u | 1 -1 -1 1 -1 1 1 -1
B2u | 1 -1 1 -1 -1 1 -1 1
B1g | 1 1 -1 -1 1 1 -1 -1
B1u | 1 1 -1 -1 -1 -1 1 1
B2g | 1 -1 1 -1 1 -1 1 -1
B3g | 1 -1 -1 1 1 -1 -1 1
Au | 1 1 1 1 -1 -1 -1 -1
* Direct product table
| Ag B3u B2u B1g B1u B2g B3g Au
-----+----------------------------------------
Ag | Ag B3u B2u B1g B1u B2g B3g Au
B3u | B3u Ag B1g B2u B2g B1u Au B3g
B2u | B2u B1g Ag B3u B3g Au B1u B2g
B1g | B1g B2u B3u Ag Au B3g B2g B1u
B1u | B1u B2g B3g Au Ag B3u B2u B1g
B2g | B2g B1u Au B3g B3u Ag B1g B2u
B3g | B3g Au B1u B2g B2u B1g Ag B3u
Au | Au B3g B2g B1u B1g B2u B3u Ag
Isotopic Masses
---------------
N _1 14.003074
N _2 14.003074
Total mass: 28.006148 amu
Natural abundance: 99.261 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 1
Total number of atoms: 2
Basis set used is "cc-pVQZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
N 2 7.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
----------------------------------------------------------------------
total: 2 14.0000 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
N / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 0.7500000000
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.7500000000
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
Symmetry Ag ( 1)
1 N z [ 3 - 6 ]/2
Symmetry B3u ( 2)
2 N x [ 1 + 4 ]/2
Symmetry B2u ( 3)
3 N y [ 2 + 5 ]/2
Symmetry B1u ( 5)
4 N z [ 3 + 6 ]/2
Symmetry B2g ( 6)
5 N x [ 1 - 4 ]/2
Symmetry B3g ( 7)
6 N y [ 2 - 5 ]/2
Interatomic separations (in Angstrom):
--------------------------------------
N _1 N _2
------ ------
N _1: 0.000000
N _2: 0.793766 0.000000
Max interatomic separation is 0.7938 Angstrom ( 1.5000 Bohr)
between atoms 2 and 1, "N _2" and "N _1".
Min YX interatomic separation is 0.7938 Angstrom ( 1.5000 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: N _2 N _1 0.793766
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 4.411418 0.000000 1.000000 0.000000
IC 4.411418 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 114561.59 MHz ( 3.821363 cm-1)
@ Nuclear repulsion energy : 32.666666666667 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 30 16 16 8 30 16 16 8
Symmetry Ag ( 1)
1 N s 1 + 2
2 N s 3 + 4
3 N s 5 + 6
4 N s 7 + 8
5 N s 9 + 10
6 N pz 15 - 16
7 N pz 21 - 22
8 N pz 27 - 28
9 N pz 33 - 34
10 N dxx 35 + 36
11 N dyy 41 + 42
12 N dzz 45 + 46
13 N dxx 47 + 48
14 N dyy 53 + 54
15 N dzz 57 + 58
16 N dxx 59 + 60
17 N dyy 65 + 66
18 N dzz 69 + 70
19 N fxxz 75 - 76
20 N fyyz 85 - 86
21 N fzzz 89 - 90
22 N fxxz 95 - 96
23 N fyyz 105 - 106
24 N fzzz 109 - 110
25 N g500 111 + 112
26 N g500 117 + 118
27 N g500 121 + 122
28 N g500 131 + 132
29 N g500 135 + 136
30 N g500 139 + 140
Symmetry B3u( 2)
31 N px 11 + 12
32 N px 17 + 18
33 N px 23 + 24
34 N px 29 + 30
35 N dxz 39 - 40
36 N dxz 51 - 52
37 N dxz 63 - 64
38 N fxxx 71 + 72
39 N fxyy 77 + 78
40 N fxzz 81 + 82
41 N fxxx 91 + 92
42 N fxyy 97 + 98
43 N fxzz 101 + 102
44 N g500 115 - 116
45 N g500 125 - 126
46 N g500 129 - 130
Symmetry B2u( 3)
47 N py 13 + 14
48 N py 19 + 20
49 N py 25 + 26
50 N py 31 + 32
51 N dyz 43 - 44
52 N dyz 55 - 56
53 N dyz 67 - 68
54 N fxxy 73 + 74
55 N fyyy 83 + 84
56 N fyzz 87 + 88
57 N fxxy 93 + 94
58 N fyyy 103 + 104
59 N fyzz 107 + 108
60 N g500 119 - 120
61 N g500 133 - 134
62 N g500 137 - 138
Symmetry B1g( 4)
63 N dxy 37 + 38
64 N dxy 49 + 50
65 N dxy 61 + 62
66 N fxyz 79 - 80
67 N fxyz 99 - 100
68 N g500 113 + 114
69 N g500 123 + 124
70 N g500 127 + 128
Symmetry B1u( 5)
71 N s 1 - 2
72 N s 3 - 4
73 N s 5 - 6
74 N s 7 - 8
75 N s 9 - 10
76 N pz 15 + 16
77 N pz 21 + 22
78 N pz 27 + 28
79 N pz 33 + 34
80 N dxx 35 - 36
81 N dyy 41 - 42
82 N dzz 45 - 46
83 N dxx 47 - 48
84 N dyy 53 - 54
85 N dzz 57 - 58
86 N dxx 59 - 60
87 N dyy 65 - 66
88 N dzz 69 - 70
89 N fxxz 75 + 76
90 N fyyz 85 + 86
91 N fzzz 89 + 90
92 N fxxz 95 + 96
93 N fyyz 105 + 106
94 N fzzz 109 + 110
95 N g500 111 - 112
96 N g500 117 - 118
97 N g500 121 - 122
98 N g500 131 - 132
99 N g500 135 - 136
100 N g500 139 - 140
Symmetry B2g( 6)
101 N px 11 - 12
102 N px 17 - 18
103 N px 23 - 24
104 N px 29 - 30
105 N dxz 39 + 40
106 N dxz 51 + 52
107 N dxz 63 + 64
108 N fxxx 71 - 72
109 N fxyy 77 - 78
110 N fxzz 81 - 82
111 N fxxx 91 - 92
112 N fxyy 97 - 98
113 N fxzz 101 - 102
114 N g500 115 + 116
115 N g500 125 + 126
116 N g500 129 + 130
Symmetry B3g( 7)
117 N py 13 - 14
118 N py 19 - 20
119 N py 25 - 26
120 N py 31 - 32
121 N dyz 43 + 44
122 N dyz 55 + 56
123 N dyz 67 + 68
124 N fxxy 73 - 74
125 N fyyy 83 - 84
126 N fyzz 87 - 88
127 N fxxy 93 - 94
128 N fyyy 103 - 104
129 N fyzz 107 - 108
130 N g500 119 + 120
131 N g500 133 + 134
132 N g500 137 + 138
Symmetry Au ( 8)
133 N dxy 37 - 38
134 N dxy 49 - 50
135 N dxy 61 - 62
136 N fxyz 79 + 80
137 N fxyz 99 + 100
138 N g500 113 - 114
139 N g500 123 - 124
140 N g500 127 - 128
Symmetries of electric field: B3u(2) B2u(3) B1u(5)
Symmetries of magnetic field: B3g(7) B2g(6) B1g(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
--------------------------------------
All dipole components are zero by symmetry
Time used in DERHAM is 0.22 seconds
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 6230657 ( 12.8% )
HERMIT - Megabytes written: 71.348
Time used in TWOINT is 3.01 seconds
Total CPU time used in HERMIT: 3.58 seconds
Total wall time used in HERMIT: 1.85 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
*** Output from Huckel module :
Using EWMO model: F
Using EHT model: T
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
Huckel EHT eigenvalues for symmetry : 1
-15.823956 -1.436432 -0.375653
Huckel EHT eigenvalues for symmetry : 2
-0.716507
Huckel EHT eigenvalues for symmetry : 3
-0.716507
Huckel EHT eigenvalues for symmetry : 5
-15.736819 -0.783069 -0.121671
Huckel EHT eigenvalues for symmetry : 6
-0.300893
Huckel EHT eigenvalues for symmetry : 7
-0.300893
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Fri Jan 24 07:44:45 2020
Host name : nazare116
Title lines from ".mol" input file:
N2/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 EHT " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 14
@ 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 8 (point group: D2h)
@ Reference state symmetry 1 (irrep name : Ag )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
@ | Ag B3u B2u B1g B1u B2g B3g Au
--- | --- --- --- --- --- --- --- ---
@ Total number of orbitals 140 | 30 16 16 8 30 16 16 8
@ Number of basis functions 140 | 30 16 16 8 30 16 16 8
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 3 1 1 0 2 0 0 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 14 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 0.24 seconds
WALL time used in FORMSUP is 0.24 seconds
@ 1 -107.745067544 5.03D+00 -1.08D+02 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.983053
@ MULPOP N _1 0.00; N _2 0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -108.433368689 1.31D+00 -6.88D-01 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.948880
@ MULPOP N _1 0.00; N _2 0.00;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -108.481506702 1.92D-01 -4.81D-02 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.963614
@ MULPOP N _1 0.00; N _2 0.00;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -108.484373517 4.57D-02 -2.87D-03 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.963513
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 5 -108.484571271 4.89D-03 -1.98D-04 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.963724
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 6 -108.484573995 5.35D-04 -2.72D-06 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.963729
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 7 -108.484574024 8.12D-05 -2.94D-08 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.963732
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 8 -108.484574025 1.25D-05 -7.34D-10 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.963731
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 9 -108.484574025 8.54D-07 -1.33D-11 3 1 1 0 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -108.484574024988 8.54D-07
- total time used in SIRFCK : 0.00 seconds
*** SCF orbital energy analysis ***
Only the 20 lowest virtual orbital energies printed in each symmetry.
Number of electrons : 14
Orbital occupations : 3 1 1 0 2 0 0 0
Sym Hartree-Fock orbital energies
1 Ag -15.58740363 -1.66131371 -0.65790575 0.29966656 0.38827140
0.77852454 1.06852782 1.22548156 1.66600385 2.54542971
2.58646978 3.04989197 3.14462963 3.49783897 5.10760694
6.61798316 6.74261358 7.43251580 7.66300753 8.80178203
9.12753309 9.64597591 9.70116454
2 B3u -0.79225877 0.32180595 1.13388015 1.27516475 2.44967616
2.76871635 3.09972108 3.99791484 7.00778216 7.10250627
8.63000168 8.66097902 8.79881998 11.03893561 13.88351750
26.36279366
3 B2u -0.79225877 0.32180595 1.13388015 1.27516475 2.44967616
2.76871635 3.09972108 3.99791484 7.00778216 7.10250627
8.63000168 8.66097902 8.79881998 11.03893561 13.88351750
26.36279366
4 B1g 0.77852473 2.54543025 3.14462947 6.74261358 7.43251589
8.80178204 9.64597568 10.31813279
5 B1u -15.54839950 -0.66649893 0.27757640 0.62195372 0.99426607
1.17757243 1.45555936 2.05949753 2.72160875 2.93725358
3.62722381 3.72115933 4.30177302 4.55907856 6.60375284
7.48040414 7.72032096 7.92484802 8.31069177 9.91739655
10.12902741 12.61723015
6 B2g 0.28726681 0.62641946 1.37999964 1.95518687 3.07092359
3.11677958 3.61540770 5.62277166 8.17477768 8.57129237
8.91336088 9.70869551 10.56440357 14.77380041 19.06231446
28.14043073
7 B3g 0.28726681 0.62641946 1.37999964 1.95518687 3.07092359
3.11677958 3.61540770 5.62277166 8.17477768 8.57129237
8.91336088 9.70869551 10.56440357 14.77380041 19.06231446
28.14043073
8 Au 1.17757269 2.93725348 4.30177324 7.72032096 7.92484793
9.91740349 12.82230742 14.17617650
E(LUMO) : 0.27757640 au (symmetry 5)
- E(HOMO) : -0.65790575 au (symmetry 1)
------------------------------------------
gap : 0.93548215 au
NOTE: MOLECULAR ORBITALS ARE NOT CANONICAL HARTREE-FOCK ORBITALS
Largest off-diagonal Fock matrix element is 7.20D-02
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.425 0.334
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -108.484574024988
@ Nuclear repulsion: 32.666666666667
@ Electronic energy: -141.151240691655
@ Final gradient norm: 0.000000853654
Date and time (Linux) : Fri Jan 24 07:44:45 2020
Host name : nazare116
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 24Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (Ag )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :s 0.7076 -0.0194 0.0027 -0.0934 0.0152 0.0000 -0.1209
2 N :s 0.0162 0.7723 0.1614 -0.1468 -0.0150 0.0000 -0.7966
3 N :s 0.0009 -0.0156 -0.0187 0.7980 -0.6980 -0.0000 2.4255
4 N :s -0.0041 -0.1960 0.1086 0.0430 -0.4135 0.0000 0.3101
5 N :s -0.0049 -0.1842 0.2362 -3.0416 0.8301 0.0000 -2.7193
6 N :pz -0.0150 -0.5618 0.7789 0.2185 0.1477 0.0000 0.2185
7 N :pz 0.0031 0.0232 -0.0113 -0.2088 -0.2570 0.0000 -0.1274
8 N :pz 0.0080 0.2279 -0.1811 0.9062 1.0725 -0.0000 0.4239
9 N :pz 0.0036 0.1275 -0.0947 -0.2584 -2.4700 0.0000 2.2578
10 N :dxx -0.0010 -0.0023 0.0030 0.0309 -0.0091 -0.0820 0.0563
11 N :dyy -0.0010 -0.0023 0.0030 0.0309 -0.0091 0.0820 0.0563
12 N :dzz 0.0011 0.0132 -0.0118 0.0273 -0.0024 -0.0000 -0.0027
13 N :dxx -0.0006 -0.0055 0.0036 0.0570 -0.0290 0.3599 0.1288
14 N :dyy -0.0006 -0.0055 0.0036 0.0570 -0.0290 -0.3599 0.1288
15 N :dzz -0.0040 -0.0061 0.0100 0.0679 -0.0784 0.0000 0.2164
16 N :dxx -0.0002 -0.0014 -0.0088 0.5593 -0.3435 -0.3100 1.2168
17 N :dyy -0.0002 -0.0014 -0.0088 0.5593 -0.3435 0.3100 1.2168
18 N :dzz -0.0002 0.0021 -0.0120 0.6406 0.2047 -0.0000 -0.6004
19 N :fxxz 0.0003 0.0006 -0.0023 -0.0082 -0.0126 0.0025 0.0062
20 N :fyyz 0.0003 0.0006 -0.0023 -0.0082 -0.0126 -0.0025 0.0062
21 N :fzzz -0.0002 -0.0022 0.0013 -0.0064 -0.0090 -0.0000 0.0115
22 N :fxxz -0.0002 -0.0065 0.0051 -0.1041 -0.1264 -0.0004 -0.0266
23 N :fyyz -0.0002 -0.0065 0.0051 -0.1041 -0.1264 0.0004 -0.0266
24 N :fzzz 0.0000 -0.0070 0.0053 -0.1079 -0.2153 0.0000 0.2271
25 N :g500 -0.0001 0.0001 -0.0001 0.0092 -0.0061 -0.0345 0.0229
26 N :g500 -0.0001 0.0002 -0.0002 0.0185 -0.0122 -0.0000 0.0457
27 N :g500 0.0002 0.0018 -0.0015 0.0167 -0.0024 -0.0374 0.0171
28 N :g500 -0.0001 0.0001 -0.0001 0.0092 -0.0061 0.0345 0.0229
29 N :g500 0.0002 0.0018 -0.0015 0.0167 -0.0024 0.0374 0.0171
30 N :g500 0.0003 0.0021 -0.0025 0.0076 0.0069 -0.0000 -0.0194
Orbital 8 9 10 11 12 13
1 N :s 0.1919 -0.0269 -0.0000 0.1738 0.3502 0.0000
2 N :s 1.1015 -0.0731 -0.0000 0.3591 0.8187 0.0000
3 N :s -0.9345 1.4161 0.0000 -5.4154 -2.8654 -0.0000
4 N :s 3.5527 7.3965 -0.0000 6.1967 6.7958 0.0000
5 N :s 2.2900 -0.8985 -0.0000 2.1033 2.1020 0.0000
6 N :pz 0.4977 -0.3285 -0.0000 0.1681 -0.3535 0.0000
7 N :pz -0.1432 -5.5533 -0.0000 -1.9054 0.2541 0.0000
8 N :pz 0.5266 22.4437 0.0000 7.3107 -1.7540 -0.0000
9 N :pz 1.1601 1.1085 -0.0000 -1.5988 0.7098 0.0000
10 N :dxx -0.0503 0.0124 0.1661 -0.0839 -0.1314 -0.0952
11 N :dyy -0.0503 0.0124 -0.1661 -0.0839 -0.1314 0.0952
12 N :dzz -0.0782 -0.0192 0.0000 -0.0585 -0.1458 -0.0000
13 N :dxx -0.1119 -0.1093 -1.0995 -0.3223 -0.3027 0.7137
14 N :dyy -0.1119 -0.1093 1.0995 -0.3223 -0.3027 -0.7137
15 N :dzz -0.0584 0.0174 -0.0000 -0.5779 -0.2269 -0.0000
16 N :dxx -0.6007 0.7270 0.2518 -1.1867 -0.8846 -0.1259
17 N :dyy -0.6007 0.7270 -0.2518 -1.1867 -0.8846 0.1259
18 N :dzz -2.1884 -3.8857 0.0000 -0.3246 -1.7813 -0.0000
19 N :fxxz 0.0098 -0.0884 -0.0104 -0.0657 0.0378 -0.0383
20 N :fyyz 0.0098 -0.0884 0.0104 -0.0657 0.0378 0.0383
21 N :fzzz 0.0206 -0.0103 0.0000 -0.0387 0.0528 0.0000
22 N :fxxz 0.0193 -2.1548 0.1484 -0.8590 0.3202 0.3445
23 N :fyyz 0.0193 -2.1548 -0.1484 -0.8590 0.3202 -0.3445
24 N :fzzz 0.2073 -1.6583 -0.0000 -1.3232 0.6591 0.0000
25 N :g500 -0.0137 0.0071 0.0833 -0.0456 -0.0376 -0.0411
26 N :g500 -0.0274 0.0142 0.0000 -0.0911 -0.0751 -0.0000
27 N :g500 -0.0382 0.0001 0.0907 -0.0375 -0.0885 -0.0477
28 N :g500 -0.0137 0.0071 -0.0833 -0.0456 -0.0376 0.0411
29 N :g500 -0.0382 0.0001 -0.0907 -0.0375 -0.0885 0.0477
30 N :g500 -0.0418 -0.0787 0.0000 0.0132 -0.0767 -0.0000
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :px 0.7227 -0.2427 -0.1475 -0.6593 0.0000 0.0858 -0.6204
2 N :px -0.0176 0.6502 -0.6598 -1.9139 -0.0000 0.2388 2.0424
3 N :px -0.0940 -2.8380 3.6055 7.6159 0.0000 -2.9390 -8.2910
4 N :px -0.1050 1.0419 -0.4900 -0.6300 -0.0000 0.2765 0.7092
5 N :dxz -0.0152 0.0029 0.1654 -0.0613 0.0000 -0.2676 0.0440
6 N :dxz -0.0328 0.0297 -0.8221 0.4906 -0.0000 2.3791 -0.3171
7 N :dxz -0.0221 0.0013 1.1469 -0.5145 0.0000 -1.2089 0.3812
8 N :fxxx -0.0003 0.0184 -0.0176 -0.0464 0.0143 0.0180 0.0695
9 N :fxyy -0.0003 0.0184 -0.0176 -0.0464 -0.0428 0.0180 0.0695
10 N :fxzz 0.0048 0.0163 -0.0114 -0.0564 -0.0000 -0.0137 0.0851
11 N :fxxx 0.0002 0.3118 -0.3214 -0.8935 -0.1261 0.2242 1.2802
12 N :fxyy 0.0002 0.3118 -0.3214 -0.8935 0.3784 0.2242 1.2802
13 N :fxzz 0.0049 0.3106 -0.4916 -0.8171 0.0000 0.8823 0.9208
14 N :g500 0.0002 -0.0009 0.0653 -0.0354 -0.0023 -0.1358 0.0151
15 N :g500 0.0002 -0.0009 0.0653 -0.0354 0.0068 -0.1358 0.0151
16 N :g500 -0.0011 0.0007 0.0965 -0.0551 0.0000 -0.2398 0.0473
Orbital 8 9 10 11
1 N :px -0.3294 0.0000 -0.6154 0.2896
2 N :px -1.1244 -0.0000 0.2734 0.8876
3 N :px 0.4538 0.0000 3.7407 -1.6018
4 N :px 0.1149 -0.0000 -0.0985 -0.0130
5 N :dxz -0.0526 0.0000 1.4276 -0.1699
6 N :dxz 0.1862 -0.0000 -6.8702 -1.3101
7 N :dxz -0.8282 0.0000 0.9696 0.4979
8 N :fxxx 0.0045 0.0306 -0.0034 -0.0996
9 N :fxyy 0.0045 -0.0918 -0.0034 -0.0996
10 N :fxzz -0.0587 -0.0000 0.0142 0.3934
11 N :fxxx -0.2646 -0.0335 -0.4081 0.3557
12 N :fxyy -0.2646 0.1005 -0.4081 0.3557
13 N :fxzz 0.9810 0.0000 -0.8915 -0.4354
14 N :g500 -0.0195 -0.1172 0.5503 0.1139
15 N :g500 -0.0195 0.3517 0.5503 0.1139
16 N :g500 -0.0965 0.0000 0.9911 0.3114
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :py 0.7227 -0.2427 -0.1475 -0.6593 0.0000 0.0858 -0.6204
2 N :py -0.0176 0.6502 -0.6598 -1.9139 -0.0000 0.2388 2.0424
3 N :py -0.0940 -2.8380 3.6055 7.6159 0.0000 -2.9390 -8.2910
4 N :py -0.1050 1.0419 -0.4900 -0.6300 -0.0000 0.2765 0.7092
5 N :dyz -0.0152 0.0029 0.1654 -0.0613 0.0000 -0.2676 0.0440
6 N :dyz -0.0328 0.0297 -0.8221 0.4906 -0.0000 2.3791 -0.3171
7 N :dyz -0.0221 0.0013 1.1469 -0.5145 0.0000 -1.2089 0.3812
8 N :fxxy -0.0003 0.0184 -0.0176 -0.0464 -0.0428 0.0180 0.0695
9 N :fyyy -0.0003 0.0184 -0.0176 -0.0464 0.0143 0.0180 0.0695
10 N :fyzz 0.0048 0.0163 -0.0114 -0.0564 -0.0000 -0.0137 0.0851
11 N :fxxy 0.0002 0.3118 -0.3214 -0.8935 0.3784 0.2242 1.2802
12 N :fyyy 0.0002 0.3118 -0.3214 -0.8935 -0.1261 0.2242 1.2802
13 N :fyzz 0.0049 0.3106 -0.4916 -0.8171 0.0000 0.8823 0.9208
14 N :g500 0.0002 -0.0009 0.0653 -0.0354 0.0068 -0.1358 0.0151
15 N :g500 0.0002 -0.0009 0.0653 -0.0354 -0.0023 -0.1358 0.0151
16 N :g500 -0.0011 0.0007 0.0965 -0.0551 0.0000 -0.2398 0.0473
Orbital 8 9 10 11
1 N :py -0.3294 0.0000 -0.6154 0.2896
2 N :py -1.1244 -0.0000 0.2734 0.8876
3 N :py 0.4538 0.0000 3.7407 -1.6018
4 N :py 0.1149 -0.0000 -0.0985 -0.0130
5 N :dyz -0.0526 0.0000 1.4276 -0.1699
6 N :dyz 0.1862 -0.0000 -6.8702 -1.3101
7 N :dyz -0.8282 0.0000 0.9696 0.4979
8 N :fxxy 0.0045 -0.0918 -0.0034 -0.0996
9 N :fyyy 0.0045 0.0306 -0.0034 -0.0996
10 N :fyzz -0.0587 -0.0000 0.0142 0.3934
11 N :fxxy -0.2646 0.1005 -0.4081 0.3557
12 N :fyyy -0.2646 -0.0335 -0.4081 0.3557
13 N :fyzz 0.9810 0.0000 -0.8915 -0.4354
14 N :g500 -0.0195 0.3517 0.5503 0.1139
15 N :g500 -0.0195 -0.1172 0.5503 0.1139
16 N :g500 -0.0965 0.0000 0.9911 0.3114
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :dxy 0.1641 -0.3321 -0.1905 0.0000 1.5194 1.2064 1.8454
2 N :dxy -0.7203 2.1985 1.4283 -0.0000 -6.4741 -5.0325 -6.6274
3 N :dxy 0.6201 -0.5035 -0.2519 -0.0000 0.5151 0.3541 0.4272
4 N :fxyz -0.0049 0.0207 -0.0766 0.0000 -0.3216 0.7262 -0.1604
5 N :fxyz 0.0007 -0.2970 0.6889 -0.0000 0.0863 -0.4784 0.1493
6 N :g500 0.0690 -0.1666 -0.0823 0.1863 0.6193 0.4634 0.7763
7 N :g500 0.0690 -0.1666 -0.0823 -0.1863 0.6193 0.4634 0.7763
8 N :g500 0.0749 -0.1814 -0.0954 0.0000 0.8911 0.7563 0.2623
Orbital 8
1 N :dxy -1.8059
2 N :dxy 11.9535
3 N :dxy -0.5914
4 N :fxyz -0.0391
5 N :fxyz 0.0204
6 N :g500 -1.3533
7 N :g500 -1.3533
8 N :g500 -1.3046
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :s 0.7101 -0.0029 0.0331 0.0981 0.0417 0.0000 -0.1652
2 N :s 0.0116 0.5683 0.3339 0.2615 -0.1605 0.0000 -0.8170
3 N :s 0.0010 0.0069 0.6749 -2.3848 2.2486 0.0000 4.4544
4 N :s 0.0026 0.0111 13.4303 -16.5523 37.8096 0.0000 22.5604
5 N :s -0.0048 -0.0520 19.1060 51.9433 14.3598 -0.0000 -44.2654
6 N :pz -0.0095 0.3876 0.1421 -0.1520 -0.0958 -0.0000 -0.3700
7 N :pz 0.0063 -0.0073 0.3561 -0.9403 1.0615 0.0000 1.8285
8 N :pz -0.0058 -0.0314 -11.2911 11.5791 -30.7979 -0.0000 -21.6218
9 N :pz 0.0024 0.0159 -6.2901 -10.9738 -5.0839 0.0000 8.3824
10 N :dxx -0.0009 0.0016 -0.0092 -0.0368 -0.0183 -0.0626 0.0670
11 N :dyy -0.0009 0.0016 -0.0092 -0.0368 -0.0183 0.0626 0.0670
12 N :dzz 0.0002 0.0007 -0.0289 -0.0359 -0.0542 0.0000 0.0429
13 N :dxx -0.0003 0.0018 -0.0523 -0.0997 -0.1165 0.2362 0.1911
14 N :dyy -0.0003 0.0018 -0.0523 -0.0997 -0.1165 -0.2362 0.1911
15 N :dzz -0.0039 0.0069 0.7177 -0.6758 1.9369 0.0000 1.3085
16 N :dxx 0.0004 0.0121 0.0928 -2.6453 0.8507 -0.8357 4.0865
17 N :dyy 0.0004 0.0121 0.0928 -2.6453 0.8507 0.8357 4.0865
18 N :dzz 0.0010 0.0049 1.6485 -3.4787 5.0680 0.0000 4.9106
19 N :fxxz 0.0000 0.0008 0.0201 -0.0204 0.0521 -0.0003 0.0424
20 N :fyyz 0.0000 0.0008 0.0201 -0.0204 0.0521 0.0003 0.0424
21 N :fzzz 0.0000 -0.0002 -0.0151 -0.0038 -0.0364 -0.0000 0.0069
22 N :fxxz 0.0011 0.0030 0.5189 -0.7357 1.4385 0.1704 1.4367
23 N :fyyz 0.0011 0.0030 0.5189 -0.7357 1.4385 -0.1704 1.4367
24 N :fzzz 0.0011 0.0021 0.3764 -0.6329 1.0584 0.0000 1.2452
25 N :g500 -0.0001 0.0003 -0.0026 -0.0112 -0.0042 -0.0246 0.0202
26 N :g500 -0.0002 0.0006 -0.0052 -0.0224 -0.0085 -0.0000 0.0403
27 N :g500 0.0001 -0.0001 -0.0249 -0.0330 -0.0505 -0.0479 0.0557
28 N :g500 -0.0001 0.0003 -0.0026 -0.0112 -0.0042 0.0246 0.0202
29 N :g500 0.0001 -0.0001 -0.0249 -0.0330 -0.0505 0.0479 0.0557
30 N :g500 0.0003 -0.0002 -0.0171 -0.0128 -0.0366 -0.0000 0.0180
Orbital 8 9 10 11 12
1 N :s -0.1919 0.1611 -0.0000 -0.0161 0.3541
2 N :s -1.2818 0.5707 -0.0000 -0.1208 0.6583
3 N :s -0.8121 -9.0542 -0.0000 4.7771 -5.7546
4 N :s -50.8161 -48.7697 -0.0000 -12.3206 43.4713
5 N :s -26.8102 23.5310 0.0000 5.4854 32.7061
6 N :pz 0.1981 -1.0929 0.0000 -0.0467 0.5421
7 N :pz -0.8830 -4.4125 -0.0000 -0.4444 -1.1277
8 N :pz 39.4319 57.3008 0.0000 0.9089 -20.6294
9 N :pz 6.8138 -2.8301 -0.0000 -1.1625 -6.9860
10 N :dxx 0.0492 -0.0593 0.0808 -0.0035 -0.1819
11 N :dyy 0.0492 -0.0593 -0.0808 -0.0035 -0.1819
12 N :dzz 0.1460 -0.0493 -0.0000 0.0290 -0.2167
13 N :dxx 0.2791 -0.1855 -0.4154 0.2211 -0.8008
14 N :dyy 0.2791 -0.1855 0.4154 0.2211 -0.8008
15 N :dzz -2.3678 -3.7919 -0.0000 0.7709 1.3982
16 N :dxx 0.6003 -4.6550 0.8449 -0.2333 -2.9059
17 N :dyy 0.6003 -4.6550 -0.8449 -0.2333 -2.9059
18 N :dzz -4.5701 -8.6687 -0.0000 0.1079 0.6619
19 N :fxxz -0.0630 -0.1122 -0.0087 0.0131 0.0352
20 N :fyyz -0.0630 -0.1122 0.0087 0.0131 0.0352
21 N :fzzz 0.0627 0.0161 -0.0000 0.0097 -0.1031
22 N :fxxz -1.6047 -3.8309 -0.7608 1.3134 0.1650
23 N :fyyz -1.6047 -3.8309 0.7608 1.3134 0.1650
24 N :fzzz -1.1261 -3.1446 -0.0000 -0.0256 -0.1513
25 N :g500 0.0183 -0.0203 0.0400 0.0074 -0.0584
26 N :g500 0.0365 -0.0406 0.0000 0.0148 -0.1167
27 N :g500 0.1135 -0.0461 0.1240 -0.0667 -0.2205
28 N :g500 0.0183 -0.0203 -0.0400 0.0074 -0.0584
29 N :g500 0.1135 -0.0461 -0.1240 -0.0667 -0.2205
30 N :g500 0.0740 -0.0049 -0.0000 0.0271 -0.1208
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :px 0.3744 0.6111 0.5986 -0.6016 -0.5425 -0.0000 0.5869
2 N :px 0.2725 -0.6658 -0.4497 -4.6446 2.1154 0.0000 -4.2007
3 N :px -0.6181 1.5879 10.6347 29.7888 -0.3276 0.0000 27.1984
4 N :px 1.9424 -2.9085 2.6584 0.0398 2.0885 0.0000 -0.2668
5 N :dxz -0.0039 0.0402 -0.0102 0.1128 -0.1040 0.0000 0.0093
6 N :dxz 0.0272 -0.0400 -0.9475 -2.2904 -0.3556 -0.0000 -1.3825
7 N :dxz -0.3409 1.0524 -5.0894 -5.4299 -2.8812 -0.0000 -4.2877
8 N :fxxx 0.0077 -0.0168 -0.0098 -0.1094 0.0550 0.0154 -0.1163
9 N :fxyy 0.0077 -0.0168 -0.0098 -0.1094 0.0550 -0.0463 -0.1163
10 N :fxzz 0.0062 -0.0163 0.0648 0.0733 0.1003 -0.0000 -0.0145
11 N :fxxx 0.1119 -0.2623 -0.4320 -2.3698 0.6285 -0.2125 -2.6533
12 N :fxyy 0.1119 -0.2623 -0.4320 -2.3698 0.6285 0.6376 -2.6533
13 N :fxzz 0.1553 -0.3863 0.2544 -1.5002 1.7273 0.0000 -1.4772
14 N :g500 -0.0052 0.0176 0.0035 0.0880 -0.0626 0.0110 0.0211
15 N :g500 -0.0052 0.0176 0.0035 0.0880 -0.0626 -0.0331 0.0211
16 N :g500 -0.0078 0.0233 -0.0557 -0.0127 -0.1213 -0.0000 -0.0532
Orbital 8 9 10
1 N :px 1.0150 -1.7949 0.0000
2 N :px 2.9866 -2.1286 0.0000
3 N :px -1.9156 0.7741 -0.0000
4 N :px 1.0777 -0.0863 0.0000
5 N :dxz -0.3161 -0.5581 -0.0000
6 N :dxz -2.0015 6.1605 0.0000
7 N :dxz -2.1870 1.0999 0.0000
8 N :fxxx 0.0642 0.0302 0.0997
9 N :fxyy 0.0642 0.0302 -0.2991
10 N :fxzz 0.1665 -0.5264 0.0000
11 N :fxxx 0.7562 -0.3377 -0.1443
12 N :fxyy 0.7562 -0.3377 0.4328
13 N :fxzz 2.0528 -1.2734 0.0000
14 N :g500 -0.1561 -0.6003 0.1698
15 N :g500 -0.1561 -0.6003 -0.5094
16 N :g500 -0.2504 0.0304 -0.0000
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :py 0.3744 0.6111 0.5986 -0.6016 -0.5425 -0.0000 0.5869
2 N :py 0.2725 -0.6658 -0.4497 -4.6446 2.1154 0.0000 -4.2007
3 N :py -0.6181 1.5879 10.6347 29.7888 -0.3276 -0.0000 27.1984
4 N :py 1.9424 -2.9085 2.6584 0.0398 2.0885 0.0000 -0.2668
5 N :dyz -0.0039 0.0402 -0.0102 0.1128 -0.1040 0.0000 0.0093
6 N :dyz 0.0272 -0.0400 -0.9475 -2.2904 -0.3556 -0.0000 -1.3825
7 N :dyz -0.3409 1.0524 -5.0894 -5.4299 -2.8812 -0.0000 -4.2877
8 N :fxxy 0.0077 -0.0168 -0.0098 -0.1094 0.0550 -0.0463 -0.1163
9 N :fyyy 0.0077 -0.0168 -0.0098 -0.1094 0.0550 0.0154 -0.1163
10 N :fyzz 0.0062 -0.0163 0.0648 0.0733 0.1003 0.0000 -0.0145
11 N :fxxy 0.1119 -0.2623 -0.4320 -2.3698 0.6285 0.6376 -2.6533
12 N :fyyy 0.1119 -0.2623 -0.4320 -2.3698 0.6285 -0.2125 -2.6533
13 N :fyzz 0.1553 -0.3863 0.2544 -1.5002 1.7273 0.0000 -1.4772
14 N :g500 -0.0052 0.0176 0.0035 0.0880 -0.0626 -0.0331 0.0211
15 N :g500 -0.0052 0.0176 0.0035 0.0880 -0.0626 0.0110 0.0211
16 N :g500 -0.0078 0.0233 -0.0557 -0.0127 -0.1213 0.0000 -0.0532
Orbital 8 9 10
1 N :py 1.0150 -1.7949 -0.0000
2 N :py 2.9866 -2.1286 -0.0000
3 N :py -1.9156 0.7741 0.0000
4 N :py 1.0777 -0.0863 0.0000
5 N :dyz -0.3161 -0.5581 -0.0000
6 N :dyz -2.0015 6.1605 0.0000
7 N :dyz -2.1870 1.0999 -0.0000
8 N :fxxy 0.0642 0.0302 -0.2991
9 N :fyyy 0.0642 0.0302 0.0997
10 N :fyzz 0.1665 -0.5264 -0.0000
11 N :fxxy 0.7562 -0.3377 0.4328
12 N :fyyy 0.7562 -0.3377 -0.1443
13 N :fyzz 2.0528 -1.2734 -0.0000
14 N :g500 -0.1561 -0.6003 -0.5094
15 N :g500 -0.1561 -0.6003 0.1698
16 N :g500 -0.2504 0.0304 -0.0000
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :dxy -0.1251 -0.1617 0.0285 -0.0000 -0.5541 0.3196 -0.1693
2 N :dxy 0.4726 0.8307 1.2697 -0.0000 0.8950 1.9725 -0.8194
3 N :dxy -1.6719 -1.6895 0.7800 -0.0000 -1.0776 -0.2666 -0.4171
4 N :fxyz -0.0006 0.0173 -0.0136 -0.0000 0.0045 0.0224 1.5010
5 N :fxyz 0.3413 1.5219 -1.7643 0.0000 1.5960 0.6512 1.0377
6 N :g500 -0.0492 -0.0800 0.0348 0.2283 -0.1377 -0.3347 0.0072
7 N :g500 -0.0492 -0.0800 0.0348 -0.2283 -0.1377 -0.3347 0.0072
8 N :g500 -0.0960 -0.2481 0.1653 -0.0000 -1.0067 -0.4993 -0.9275
Orbital 8
1 N :dxy -4.3300
2 N :dxy 21.8757
3 N :dxy -0.8956
4 N :fxyz -0.0524
5 N :fxyz -1.4409
6 N :g500 -2.2194
7 N :g500 -2.2194
8 N :g500 -1.8575
Total CPU time used in SIRIUS : 0.44 seconds
Total wall time used in SIRIUS : 0.35 seconds
Date and time (Linux) : Fri Jan 24 07:44:45 2020
Host name : nazare116
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 : 167
Number of t2 amplitudes : 59442
Total number of amplitudes in ccsd : 59609
Iter. 1: Coupled cluster MP2 energy : -108.9111177117366935
Iter. 1: Coupled cluster CC2 energy : -108.9110550182637809
Iter. 2: Coupled cluster CC2 energy : -108.9130046692500287
Iter. 3: Coupled cluster CC2 energy : -108.9132025916837563
Iter. 4: Coupled cluster CC2 energy : -108.9131664649523117
Iter. 5: Coupled cluster CC2 energy : -108.9131647234767684
Iter. 6: Coupled cluster CC2 energy : -108.9131659558414782
Iter. 7: Coupled cluster CC2 energy : -108.9131658906268854
Iter. 8: Coupled cluster CC2 energy : -108.9131658529812796
Iter. 9: Coupled cluster CC2 energy : -108.9131658556497655
CC2 energy converged to within 0.10D-07 is -108.913165855650
Final 2-norm of the CC vector function: 2.53547315D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.4845740250
Total MP2 energy: -108.9111177117
Total CC2 energy: -108.9131658556
+--------------------------------------------+
! 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: 59609
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.140
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no. 56
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6335893055 17.2408420244
2 0.6583476252 17.9145501727
3 0.7233250329 19.6826753781
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.279576550110463
@@ 1 2 -108.254818230463428
@@ 1 3 -108.189840822781420
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.2408 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6463 %
Double Excitation Contribution : 4.3537 %
||T1||/||T2|| : 4.6871
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.935279 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | 0.055530 |
| 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | 0.059290 |
| 1 6 5 2 | 1 2 2 1 | 144 86 | 39551 | 0.056727 |
| 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | 0.059290 |
| 1 7 5 3 | 1 2 2 1 | 144 102 | 39567 | 0.056727 |
| 1 1 5 5 | 1 1 2 2 | 144 144 | 39609 | 0.046669 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9452
Printed all single excitations greater than 0.195598
Printed all double excitations greater than 0.041731
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.9146 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3097 %
Double Excitation Contribution : 3.6903 %
||T1||/||T2|| : 5.1086
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.246581 |
| 1 1 | 2 3 | 56 | | 0.223020 |
| 5 5 | 1 2 | 140 | | 0.903556 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 140 55 | 9785 | 0.069079 |
| 5 5 5 5 | 1 1 2 2 | 140 140 | 9870 | 0.047582 |
| 6 5 2 1 | 1 1 1 3 | 85 57 | 32796 | 0.048625 |
| 6 5 2 1 | 2 1 1 3 | 86 57 | 32881 | 0.048251 |
| 7 5 3 1 | 1 1 1 3 | 101 57 | 34276 | 0.048625 |
| 7 5 3 1 | 2 1 1 3 | 102 57 | 34377 | 0.048251 |
| 1 5 5 1 | 1 1 2 3 | 144 57 | 39522 | 0.052369 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.196275
Printed all double excitations greater than 0.038420
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.6827 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2924 %
Double Excitation Contribution : 4.7076 %
||T1||/||T2|| : 4.4991
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.913025 |
| 5 5 | 1 2 | 140 | | -0.273911 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.068290 |
| 1 6 5 2 | 2 1 2 1 | 145 85 | 39694 | 0.058488 |
| 1 6 5 2 | 2 2 2 1 | 145 86 | 39695 | 0.054677 |
| 1 7 5 3 | 2 1 2 1 | 145 101 | 39710 | 0.058488 |
| 1 7 5 3 | 2 2 2 1 | 145 102 | 39711 | 0.054677 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.195236
Printed all double excitations greater than 0.043394
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 119051
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.140
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no. 56
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5741824726 15.6242998672
2 0.6381339409 17.3645078430
3 0.7136003449 19.4180531563
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.338983383097357
@@ 1 2 -108.275031914760433
@@ 1 3 -108.199565510789839
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6243 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1419 %
Double Excitation Contribution (+/-): 0.2831 % / 0.5750 %
||T1||/||T2|| : 10.7491
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.863514 |
| 5 5 | 1 2 | 140 | | 0.453936 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.020039 |
| 1 6 5 2 | 1 2 2 1 | 144 86 | (-) 39551 | -0.020492 |
| 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.020039 |
| 1 7 5 3 | 1 2 2 1 | 144 102 | (-) 39567 | -0.020492 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.199140
Printed all double excitations greater than 0.018526
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3645 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5326 %
Double Excitation Contribution (+/-): 0.4237 % / 1.0437 %
||T1||/||T2|| : 8.1945
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | -0.426946 |
| 1 1 | 2 3 | 56 | | 0.415980 |
| 5 5 | 1 2 | 140 | | 0.783734 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 140 55 | (-) 9785 | -0.032073 |
| 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | 0.024394 |
| 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | 0.024394 |
| 1 5 5 1 | 1 1 2 3 | 144 57 | (-) 39522 | 0.024376 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.198527
Printed all double excitations greater than 0.024227
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.4181 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2937 %
Double Excitation Contribution (+/-): 0.5178 % / 1.1886 %
||T1||/||T2|| : 7.5898
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.890850 |
| 5 5 | 1 2 | 140 | | -0.372396 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 2 2 3 | 140 56 | (-) 9786 | 0.026191 |
| 1 6 5 2 | 2 1 2 1 | 145 85 | (-) 39694 | -0.028499 |
| 1 6 5 2 | 2 2 2 1 | 145 86 | (-) 39695 | -0.026975 |
| 1 7 5 3 | 2 1 2 1 | 145 101 | (-) 39710 | -0.028499 |
| 1 7 5 3 | 2 2 2 1 | 145 102 | (-) 39711 | -0.026975 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.198286
Printed all double excitations greater than 0.026125
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54244
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 97
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 46
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5984363547 16.2842815718
2 0.6371713824 17.3383152939
3 0.7793729375 21.2078164464
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.314729500992868
@@ 2 2 -108.275994473256929
@@ 2 3 -108.133792918102912
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.2843 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0520 %
Double Excitation Contribution : 3.9480 %
||T1||/||T2|| : 4.9325
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 97 | | 0.948417 |
| 6 5 | 2 2 | 98 | | 0.216573 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.072646 |
| 5 5 2 1 | 6 21 1 2 | 54 49 | 32070 | 0.057801 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.056293 |
| 5 5 2 1 | 22 21 1 2 | 70 49 | 32086 | 0.054365 |
| 2 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.046727 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.196012
Printed all double excitations greater than 0.039739
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3383 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8684 %
Double Excitation Contribution : 4.1316 %
||T1||/||T2|| : 4.8170
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.971132 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 19 2 2 | 25 46 | 5065 | 0.073949 |
| 6 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.040830 |
| 6 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.054979 |
| 6 1 1 5 | 12 6 3 2 | 44 149 | 43460 | 0.053751 |
| 5 1 2 5 | 11 6 1 2 | 59 149 | 43475 | 0.055462 |
| 5 1 2 5 | 12 6 1 2 | 60 149 | 43476 | 0.053828 |
| 2 1 5 5 | 3 6 2 2 | 102 149 | 43518 | 0.046010 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.195825
Printed all double excitations greater than 0.040653
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.2078 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7854 %
Double Excitation Contribution : 3.2146 %
||T1||/||T2|| : 5.4871
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | 0.966736 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 9 15 3 3 | 39 69 | 7655 | 0.040002 |
| 1 1 2 1 | 21 14 1 3 | 66 68 | 7570 | 0.048138 |
| 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | -0.062655 |
| 6 1 5 1 | 12 14 2 3 | 108 68 | 7612 | -0.049442 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.196759
Printed all double excitations greater than 0.035859
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108376
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 97
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 46
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5098685617 13.8742293284
2 0.6266967030 17.0532847689
3 0.7697025286 20.9446712339
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.403297293970340
@@ 2 2 -108.286469152633970
@@ 2 3 -108.143463327020910
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8742 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1159 %
Double Excitation Contribution (+/-): 0.2252 % / 0.6589 %
||T1||/||T2|| : 10.5879
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 97 | | 0.921203 |
| 6 5 | 2 2 | 98 | | 0.360063 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | -0.021920 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.024694 |
| 5 5 2 1 | 22 21 1 2 | 70 49 | (-) 32086 | -0.024326 |
| 2 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | -0.020215 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.199114
Printed all double excitations greater than 0.018806
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0533 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7186 %
Double Excitation Contribution (+/-): 0.3644 % / 0.9171 %
||T1||/||T2|| : 8.7771
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.976019 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | -0.024497 |
| 6 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.027542 |
| 6 1 1 5 | 12 6 3 2 | 44 149 | (-) 43460 | -0.026435 |
| 5 1 2 5 | 11 6 1 2 | 59 149 | (-) 43475 | -0.027502 |
| 5 1 2 5 | 12 6 1 2 | 60 149 | (-) 43476 | -0.026701 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.198714
Printed all double excitations greater than 0.022640
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.9447 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9145 %
Double Excitation Contribution (+/-): 0.3310 % / 0.7545 %
||T1||/||T2|| : 9.5460
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 | 46 | | 0.962195 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 21 14 1 3 | 66 68 | (-) 7570 | -0.021566 |
| 6 1 5 1 | 13 14 1 3 | 93 68 | (-) 7597 | 0.024975 |
| 6 1 5 1 | 12 14 2 3 | 108 68 | (-) 7612 | 0.024320 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9631
Printed all single excitations greater than 0.198912
Printed all double excitations greater than 0.020837
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54244
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 97
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 54
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5984363547 16.2842815718
2 0.6371713824 17.3383152939
3 0.7793729375 21.2078164464
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.314729500992883
@@ 3 2 -108.275994473257271
@@ 3 3 -108.133792918102856
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.2843 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0520 %
Double Excitation Contribution : 3.9480 %
||T1||/||T2|| : 4.9325
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 97 | | 0.948417 |
| 7 5 | 2 2 | 98 | | 0.216573 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.056293 |
| 8 5 2 1 | 6 21 1 2 | 54 49 | 32070 | 0.054365 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.072646 |
| 5 5 3 1 | 14 21 1 2 | 70 49 | 32086 | 0.057801 |
| 3 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.046727 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.196012
Printed all double excitations greater than 0.039739
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3383 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8684 %
Double Excitation Contribution : 4.1316 %
||T1||/||T2|| : 4.8170
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.971132 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 19 2 2 | 25 46 | 5065 | 0.073949 |
| 7 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.040830 |
| 7 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.055462 |
| 7 1 1 5 | 12 6 3 2 | 44 149 | 43460 | 0.053828 |
| 5 1 3 5 | 3 6 1 2 | 59 149 | 43475 | 0.054979 |
| 5 1 3 5 | 4 6 1 2 | 60 149 | 43476 | 0.053751 |
| 3 1 5 5 | 3 6 2 2 | 102 149 | 43518 | 0.046010 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.195825
Printed all double excitations greater than 0.040653
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.2078 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7854 %
Double Excitation Contribution : 3.2146 %
||T1||/||T2|| : 5.4871
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 54 | | 0.966736 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 27 3 3 | 31 81 | 8991 | 0.040002 |
| 1 1 3 1 | 5 26 1 3 | 58 80 | 8906 | 0.048138 |
| 7 1 5 1 | 5 26 1 3 | 85 80 | 8933 | -0.049442 |
| 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | -0.062655 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.196759
Printed all double excitations greater than 0.035859
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108376
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 97
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 54
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5098685617 13.8742293284
2 0.6266967030 17.0532847689
3 0.7697025286 20.9446712339
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.403297293970340
@@ 3 2 -108.286469152634282
@@ 3 3 -108.143463327020868
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8742 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1159 %
Double Excitation Contribution (+/-): 0.2252 % / 0.6589 %
||T1||/||T2|| : 10.5879
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 97 | | 0.921203 |
| 7 5 | 2 2 | 98 | | 0.360063 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.024694 |
| 8 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | -0.024326 |
| 5 5 3 1 | 14 21 1 2 | 70 49 | (-) 32086 | -0.021920 |
| 3 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | -0.020215 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.199114
Printed all double excitations greater than 0.018806
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0533 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7186 %
Double Excitation Contribution (+/-): 0.3644 % / 0.9171 %
||T1||/||T2|| : 8.7771
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.976019 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | -0.024497 |
| 7 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.027502 |
| 7 1 1 5 | 12 6 3 2 | 44 149 | (-) 43460 | -0.026701 |
| 5 1 3 5 | 3 6 1 2 | 59 149 | (-) 43475 | -0.027542 |
| 5 1 3 5 | 4 6 1 2 | 60 149 | (-) 43476 | -0.026435 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.198714
Printed all double excitations greater than 0.022640
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.9447 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9145 %
Double Excitation Contribution (+/-): 0.3310 % / 0.7545 %
||T1||/||T2|| : 9.5460
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 | 54 | | 0.962195 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 5 26 1 3 | 58 80 | (-) 8906 | -0.021566 |
| 7 1 5 1 | 5 26 1 3 | 85 80 | (-) 8933 | 0.024320 |
| 7 1 5 1 | 4 26 2 3 | 100 80 | (-) 8948 | 0.024975 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9631
Printed all single excitations greater than 0.198912
Printed all double excitations greater than 0.020837
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 49540
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 40
Start vector guessed from diagonal
... selected element no. 17
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8030361498 21.8517252067
2 0.8074943714 21.9730395878
3 1.0030836201 27.2952937804
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.110129705848138
@@ 4 2 -108.105671484238684
@@ 4 3 -107.910082235580646
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.8517 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9219 %
Double Excitation Contribution : 3.0781 %
||T1||/||T2|| : 5.6114
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 | 40 | | 0.692298 |
| 3 2 | 1 1 | 25 | | 0.692298 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | 0.036792 |
| 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | -0.043095 |
| 2 1 3 1 | 6 5 1 3 | 45 59 | 16649 | -0.040425 |
| 4 2 1 2 | 7 14 2 1 | 15 95 | 19139 | -0.040425 |
| 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | -0.043095 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | 0.036792 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.196898
Printed all double excitations greater than 0.035089
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.9730 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9982 %
Double Excitation Contribution : 3.0018 %
||T1||/||T2|| : 5.6845
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 | 40 | | 0.692934 |
| 3 2 | 1 1 | 25 | | -0.692934 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | -0.036837 |
| 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | 0.038063 |
| 2 1 3 1 | 6 5 1 3 | 45 59 | 16649 | 0.038063 |
| 4 2 1 2 | 7 14 2 1 | 15 95 | 19139 | -0.038063 |
| 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | -0.038063 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | 0.036837 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.196975
Printed all double excitations greater than 0.034651
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.2953 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1545 %
Double Excitation Contribution : 3.8455 %
||T1||/||T2|| : 5.0005
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 17 | | 0.977705 |
+-----------------------------------------------------------------------------+
| 8 1 5 1 | 5 12 2 2 | 67 39 | 15271 | 0.051136 |
| 8 1 1 5 | 5 10 3 2 | 21 153 | 48195 | 0.052164 |
| 8 1 1 5 | 6 10 3 2 | 22 153 | 48196 | 0.051262 |
| 8 1 1 5 | 8 11 1 2 | 8 154 | 48254 | 0.043220 |
| 7 1 2 5 | 13 10 1 2 | 37 153 | 48211 | 0.052164 |
| 7 1 2 5 | 14 10 1 2 | 38 153 | 48212 | 0.051262 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.196117
Printed all double excitations greater than 0.039220
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 99010
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 40
Start vector guessed from diagonal
... selected element no. 17
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7948042830 21.6277247171
2 0.8084786036 21.9998219076
3 0.9888657763 26.9084065704
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.118361572626767
@@ 4 2 -108.104687252069184
@@ 4 3 -107.924300079371562
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.6277 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0426 %
Double Excitation Contribution (+/-): 0.2729 % / 0.6846 %
||T1||/||T2|| : 10.1708
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 | 40 | | 0.697841 |
| 3 2 | 1 1 | 25 | | 0.697841 |
+-----------------------------------------------------------------------------+
| 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1728 | 0.006070 |
| 4 2 2 1 | 7 1 1 2 | 52 16 | (-) 1732 | 0.005279 |
| 1 2 3 1 | 20 1 1 2 | 73 16 | (+) 1753 | 0.004481 |
| 1 2 3 1 | 20 1 1 2 | 73 16 | (-) 1753 | -0.006498 |
| 1 2 3 1 | 21 1 1 2 | 74 16 | (-) 1754 | -0.006098 |
| 1 2 3 1 | 20 1 1 3 | 73 31 | (-) 3433 | -0.004971 |
| 7 2 5 1 | 1 1 2 2 | 97 16 | (+) 1777 | 0.004685 |
| 7 2 5 1 | 1 1 2 2 | 97 16 | (-) 1777 | -0.007297 |
| 7 2 5 1 | 2 1 2 2 | 98 16 | (+) 1778 | 0.004003 |
| 7 2 5 1 | 2 1 2 2 | 98 16 | (-) 1778 | -0.006987 |
| 7 2 5 1 | 1 1 2 3 | 97 31 | (-) 3457 | -0.008385 |
| 7 2 5 1 | 2 1 2 3 | 98 31 | (-) 3458 | -0.006618 |
| 3 1 1 2 | 1 1 2 1 | 16 46 | (+) 5056 | 0.004481 |
| 3 1 1 2 | 1 1 2 1 | 16 46 | (-) 5056 | 0.006498 |
| 3 1 1 2 | 1 1 3 1 | 31 46 | (-) 5071 | 0.004971 |
| 3 1 1 2 | 1 2 2 1 | 16 47 | (-) 5168 | 0.006098 |
| 3 1 1 2 | 1 11 2 1 | 16 56 | (-) 6176 | 0.006070 |
| 3 1 1 2 | 1 15 2 1 | 16 60 | (-) 6624 | 0.005279 |
| 4 1 2 2 | 3 9 1 1 | 48 54 | (-) 5984 | 0.005811 |
| 4 1 2 2 | 1 11 1 1 | 46 56 | (+) 6206 | 0.007570 |
| 4 1 2 2 | 1 11 1 1 | 46 56 | (-) 6206 | 0.005811 |
| 7 1 5 2 | 1 9 2 1 | 97 54 | (+) 6033 | 0.006858 |
| 7 1 5 2 | 1 9 2 1 | 97 54 | (-) 6033 | -0.008095 |
| 7 1 5 2 | 1 10 2 1 | 97 55 | (+) 6145 | -0.004267 |
| 3 6 1 5 | 1 1 2 2 | 16 97 | (+) 10768 | 0.004685 |
| 3 6 1 5 | 1 1 2 2 | 16 97 | (-) 10768 | 0.007297 |
| 3 6 1 5 | 1 1 3 2 | 31 97 | (-) 10783 | 0.008385 |
| 3 6 1 5 | 1 2 2 2 | 16 98 | (+) 10880 | 0.004003 |
| 3 6 1 5 | 1 2 2 2 | 16 98 | (-) 10880 | 0.006987 |
| 3 6 1 5 | 1 2 3 2 | 31 98 | (-) 10895 | 0.006618 |
| 4 6 2 5 | 1 1 1 2 | 46 97 | (+) 10798 | 0.006858 |
| 4 6 2 5 | 1 1 1 2 | 46 97 | (-) 10798 | 0.008095 |
| 4 6 2 5 | 2 1 1 2 | 47 97 | (+) 10799 | -0.004267 |
| 4 1 1 1 | 3 5 1 3 | 3 59 | (+) 16607 | 0.012772 |
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | -0.018238 |
| 4 1 1 1 | 4 5 1 3 | 4 59 | (+) 16608 | 0.008519 |
| 4 1 1 1 | 4 5 1 3 | 4 59 | (-) 16608 | -0.008782 |
| 4 1 1 1 | 6 5 1 3 | 6 59 | (-) 16610 | -0.004880 |
| 4 1 1 1 | 7 5 1 3 | 7 59 | (+) 16611 | 0.009227 |
| 4 1 1 1 | 7 5 1 3 | 7 59 | (-) 16611 | -0.010398 |
| 4 1 1 1 | 8 5 1 3 | 8 59 | (-) 16612 | 0.004707 |
| 4 1 1 1 | 2 6 3 3 | 18 60 | (+) 16692 | 0.011946 |
| 4 1 1 1 | 2 6 3 3 | 18 60 | (-) 16692 | -0.015155 |
| 4 1 1 1 | 3 6 3 3 | 19 60 | (+) 16693 | -0.005626 |
| 4 1 1 1 | 3 6 3 3 | 19 60 | (-) 16693 | 0.007041 |
| 4 1 1 1 | 4 6 3 3 | 20 60 | (+) 16694 | -0.007970 |
| 4 1 1 1 | 4 6 3 3 | 20 60 | (-) 16694 | 0.010542 |
| 4 1 1 1 | 6 6 3 3 | 22 60 | (+) 16696 | -0.004464 |
| 4 1 1 1 | 7 6 3 3 | 23 60 | (-) 16697 | 0.005656 |
| 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | 0.017703 |
| 3 1 2 1 | 7 5 1 3 | 31 59 | (-) 16635 | 0.007596 |
| 3 1 2 1 | 8 5 1 3 | 32 59 | (-) 16636 | 0.010336 |
| 3 1 2 1 | 10 5 1 3 | 34 59 | (-) 16638 | 0.004009 |
| 2 1 3 1 | 8 4 1 3 | 47 58 | (+) 16581 | -0.005308 |
| 2 1 3 1 | 8 4 1 3 | 47 58 | (-) 16581 | 0.004058 |
| 2 1 3 1 | 10 4 1 3 | 49 58 | (+) 16583 | -0.007243 |
| 2 1 3 1 | 10 4 1 3 | 49 58 | (-) 16583 | 0.005363 |
| 2 1 3 1 | 6 5 1 3 | 45 59 | (-) 16649 | 0.016359 |
| 2 1 3 1 | 7 5 1 3 | 46 59 | (+) 16650 | -0.005997 |
| 2 1 3 1 | 7 5 1 3 | 46 59 | (-) 16650 | 0.005838 |
| 2 1 3 1 | 8 5 1 3 | 47 59 | (+) 16651 | -0.011349 |
| 2 1 3 1 | 8 5 1 3 | 47 59 | (-) 16651 | 0.010629 |
| 2 1 3 1 | 11 5 1 3 | 50 59 | (+) 16654 | -0.004583 |
| 4 2 1 2 | 7 14 2 1 | 15 95 | (-) 19139 | 0.016359 |
| 4 2 1 2 | 8 14 2 1 | 16 95 | (-) 19140 | 0.005838 |
| 4 2 1 2 | 1 14 3 1 | 17 95 | (-) 19141 | 0.010629 |
| 4 2 1 2 | 3 15 1 1 | 3 96 | (+) 19197 | 0.011946 |
| 4 2 1 2 | 3 15 1 1 | 3 96 | (-) 19197 | -0.015155 |
| 4 2 1 2 | 4 15 1 1 | 4 96 | (+) 19198 | -0.005626 |
| 4 2 1 2 | 4 15 1 1 | 4 96 | (-) 19198 | 0.007041 |
| 4 2 1 2 | 5 15 1 1 | 5 96 | (+) 19199 | -0.007970 |
| 4 2 1 2 | 5 15 1 1 | 5 96 | (-) 19199 | 0.010542 |
| 4 2 1 2 | 7 15 1 1 | 7 96 | (+) 19201 | -0.004464 |
| 4 2 1 2 | 8 15 1 1 | 8 96 | (-) 19202 | 0.005656 |
| 3 2 2 2 | 8 13 1 1 | 32 94 | (+) 19086 | -0.005308 |
| 3 2 2 2 | 8 13 1 1 | 32 94 | (-) 19086 | 0.004058 |
| 3 2 2 2 | 10 13 1 1 | 34 94 | (+) 19088 | -0.007243 |
| 3 2 2 2 | 10 13 1 1 | 34 94 | (-) 19088 | 0.005363 |
| 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | 0.017703 |
| 3 2 2 2 | 7 14 1 1 | 31 95 | (-) 19155 | 0.007596 |
| 3 2 2 2 | 8 14 1 1 | 32 95 | (-) 19156 | 0.010336 |
| 3 2 2 2 | 10 14 1 1 | 34 95 | (-) 19158 | 0.004009 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | (+) 19112 | 0.012772 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | -0.018238 |
| 8 2 5 2 | 5 13 1 1 | 59 94 | (+) 19113 | 0.008519 |
| 8 2 5 2 | 5 13 1 1 | 59 94 | (-) 19113 | -0.008782 |
| 8 2 5 2 | 7 13 1 1 | 61 94 | (-) 19115 | -0.004880 |
| 8 2 5 2 | 8 13 1 1 | 62 94 | (+) 19116 | 0.009227 |
| 8 2 5 2 | 8 13 1 1 | 62 94 | (-) 19116 | -0.010398 |
| 8 2 5 2 | 1 13 2 1 | 63 94 | (-) 19117 | 0.004707 |
| 4 3 1 3 | 2 11 2 1 | 10 107 | (+) 19974 | 0.004583 |
| 2 3 3 3 | 3 1 1 1 | 42 97 | (+) 19306 | 0.005997 |
| 8 3 5 3 | 7 3 2 1 | 69 99 | (+) 19473 | 0.011349 |
| 3 6 5 1 | 1 1 2 3 | 100 33 | (-) 27982 | 0.007614 |
| 3 6 5 1 | 1 2 2 3 | 100 34 | (-) 28096 | 0.006176 |
| 7 2 1 5 | 1 1 3 2 | 33 100 | (-) 35553 | -0.007614 |
| 7 2 1 5 | 2 1 3 2 | 34 100 | (-) 35554 | -0.006176 |
| 8 5 1 1 | 6 3 1 3 | 6 59 | (+) 41412 | -0.004850 |
| 7 5 2 1 | 7 5 1 3 | 31 61 | (-) 41581 | -0.004427 |
| 4 6 5 2 | 7 14 2 1 | 71 98 | (+) 44285 | 0.004850 |
| 4 6 5 2 | 7 14 2 1 | 71 98 | (-) 44285 | -0.004427 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.199040
Printed all double excitations greater than 0.003914
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.9998 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9622 %
Double Excitation Contribution (+/-): 0.2852 % / 0.7526 %
||T1||/||T2|| : 9.7650
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 | 40 | | 0.699986 |
| 3 2 | 1 1 | 25 | | -0.699986 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | -0.020598 |
| 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | 0.020598 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.198959
Printed all double excitations greater than 0.020375
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.9084 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8704 %
Double Excitation Contribution (+/-): 0.2961 % / 0.8335 %
||T1||/||T2|| : 9.3557
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 17 | | 0.987481 |
+-----------------------------------------------------------------------------+
| 8 1 1 5 | 5 10 3 2 | 21 153 | (-) 48195 | -0.025707 |
| 8 1 1 5 | 6 10 3 2 | 22 153 | (-) 48196 | -0.025483 |
| 8 1 1 5 | 8 11 1 2 | 8 154 | (-) 48254 | -0.021392 |
| 7 1 2 5 | 13 10 1 2 | 37 153 | (-) 48211 | -0.025707 |
| 7 1 2 5 | 14 10 1 2 | 38 153 | (-) 48212 | -0.025483 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.198867
Printed all double excitations greater than 0.021256
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 59136
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 57
Start vector guessed from diagonal
... selected element no.144
Start vector guessed from diagonal
... selected element no.145
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6161568749 16.7664814579
2 0.6421086016 17.4726638618
3 0.7396926666 20.1280613487
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.297008980700284
@@ 5 2 -108.271057254080546
@@ 5 3 -108.173473189029650
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.7665 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1780 %
Double Excitation Contribution : 3.8220 %
||T1||/||T2|| : 5.0164
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 144 | | 0.519501 |
| 5 1 | 1 3 | 57 | | 0.790470 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | 0.064794 |
| 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.061672 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | 14335 | 0.039144 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | 17007 | 0.039144 |
| 5 5 1 5 | 23 3 2 2 | 51 142 | 24021 | 0.055727 |
| 1 5 5 5 | 20 2 1 2 | 136 141 | 23936 | 0.048497 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9546
Printed all single excitations greater than 0.196141
Printed all double excitations greater than 0.039100
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.4727 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0644 %
Double Excitation Contribution : 4.9356 %
||T1||/||T2|| : 4.3887
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 144 | | 0.780372 |
| 1 5 | 2 2 | 145 | | -0.209975 |
| 5 1 | 1 3 | 57 | | -0.518594 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 27 2 1 1 | 143 83 | 14083 | 0.054110 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | 14250 | 0.053796 |
| 6 3 2 3 | 11 3 1 1 | 95 99 | 16755 | 0.054110 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | 16922 | 0.053796 |
| 1 5 5 5 | 20 2 1 2 | 136 141 | 23936 | 0.084887 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.195002
Printed all double excitations greater than 0.044433
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.1281 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5115 %
Double Excitation Contribution : 4.4885 %
||T1||/||T2|| : 4.6129
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 2 2 | 145 | | 0.938875 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 1 2 2 1 | 144 83 | 14084 | 0.060698 |
| 1 2 5 2 | 25 3 1 1 | 141 84 | 14251 | 0.055547 |
| 6 3 2 3 | 12 3 1 1 | 96 99 | 16756 | 0.060698 |
| 6 3 2 3 | 9 4 1 1 | 93 100 | 16923 | 0.055547 |
| 5 5 1 5 | 20 4 2 2 | 48 143 | 24188 | 0.062268 |
| 1 5 5 5 | 21 2 1 2 | 137 141 | 23937 | 0.055269 |
| 1 5 5 5 | 17 3 1 2 | 133 142 | 24103 | 0.054830 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9513
Printed all single excitations greater than 0.195460
Printed all double excitations greater than 0.042372
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 118102
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 57
Start vector guessed from diagonal
... selected element no.144
Start vector guessed from diagonal
... selected element no.145
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5772085051 15.7066424012
2 0.6183028098 16.8248753155
3 0.6387656976 17.3816988178
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.335957350562936
@@ 5 2 -108.294863045852068
@@ 5 3 -108.274400158038731
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7066 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2654 %
Double Excitation Contribution (+/-): 0.2054 % / 0.5292 %
||T1||/||T2|| : 11.6245
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 144 | | 0.645182 |
| 5 1 | 1 3 | 57 | | 0.660477 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 2 3 2 | 61 29 | (+) 4821 | 0.003902 |
| 5 1 1 1 | 3 2 2 3 | 31 56 | (-) 9381 | 0.003459 |
| 5 1 1 1 | 5 2 2 3 | 33 56 | (-) 9383 | 0.004769 |
| 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | -0.012735 |
| 5 1 1 1 | 2 2 3 3 | 58 56 | (-) 9408 | -0.004950 |
| 5 1 1 1 | 5 2 3 3 | 61 56 | (-) 9411 | -0.011198 |
| 5 1 1 1 | 6 2 3 3 | 62 56 | (-) 9412 | 0.003779 |
| 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | 0.013263 |
| 5 1 1 1 | 26 3 2 3 | 54 57 | (-) 9574 | -0.004132 |
| 5 1 1 1 | 17 6 2 3 | 45 60 | (-) 10075 | -0.007402 |
| 5 1 1 1 | 11 8 2 3 | 39 62 | (-) 10409 | -0.005169 |
| 6 1 2 1 | 2 2 1 3 | 86 56 | (-) 9436 | 0.008204 |
| 6 1 2 1 | 5 2 1 3 | 89 56 | (-) 9439 | 0.003530 |
| 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | 0.013263 |
| 7 1 3 1 | 1 2 1 3 | 101 56 | (-) 9451 | 0.008204 |
| 7 1 3 1 | 4 2 1 3 | 104 56 | (-) 9454 | 0.003530 |
| 1 1 5 1 | 26 2 1 3 | 142 56 | (-) 9492 | -0.008071 |
| 1 1 5 1 | 27 2 1 3 | 143 56 | (-) 9493 | 0.007206 |
| 1 1 5 1 | 1 2 2 3 | 144 56 | (+) 9494 | -0.006924 |
| 1 1 5 1 | 1 2 2 3 | 144 56 | (-) 9494 | 0.008530 |
| 1 1 5 1 | 3 2 2 3 | 146 56 | (-) 9496 | 0.007665 |
| 1 1 5 1 | 4 2 2 3 | 147 56 | (+) 9497 | -0.005012 |
| 1 1 5 1 | 5 2 2 3 | 148 56 | (-) 9498 | 0.004866 |
| 1 1 5 1 | 23 3 1 3 | 139 57 | (-) 9659 | -0.005394 |
| 1 1 5 1 | 14 6 1 3 | 130 60 | (-) 10160 | -0.007340 |
| 1 1 5 1 | 8 8 1 3 | 124 62 | (-) 10494 | -0.005138 |
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.011340 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.014315 |
| 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | 0.005422 |
| 5 2 1 2 | 21 6 2 1 | 49 87 | (-) 14669 | -0.003811 |
| 7 2 3 2 | 16 2 1 1 | 116 83 | (-) 14056 | 0.004195 |
| 7 2 3 2 | 13 3 1 1 | 113 84 | (-) 14223 | 0.005004 |
| 1 2 5 2 | 27 2 1 1 | 143 83 | (+) 14083 | 0.009159 |
| 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | 0.010599 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | 0.007605 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | 0.013786 |
| 1 2 5 2 | 21 4 1 1 | 137 85 | (+) 14417 | 0.003432 |
| 1 2 5 2 | 21 4 1 1 | 137 85 | (-) 14417 | 0.005083 |
| 1 2 5 2 | 18 5 1 1 | 134 86 | (-) 14584 | -0.003919 |
| 5 3 1 3 | 12 3 3 1 | 68 99 | (-) 16728 | 0.004195 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.011340 |
| 5 3 1 3 | 9 4 3 1 | 65 100 | (-) 16895 | 0.005004 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.014315 |
| 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | 0.005422 |
| 5 3 1 3 | 1 7 1 1 | 1 103 | (-) 17341 | -0.003811 |
| 6 3 2 3 | 11 3 1 1 | 95 99 | (+) 16755 | 0.009159 |
| 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | 0.010599 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | 0.007605 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | 0.013786 |
| 6 3 2 3 | 5 5 1 1 | 89 101 | (+) 17089 | 0.003432 |
| 6 3 2 3 | 5 5 1 1 | 89 101 | (-) 17089 | 0.005083 |
| 6 3 2 3 | 2 6 1 1 | 86 102 | (-) 17256 | -0.003919 |
| 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | 0.010099 |
| 5 5 1 5 | 10 3 1 2 | 10 142 | (-) 23980 | 0.006734 |
| 5 5 1 5 | 24 3 2 2 | 52 142 | (-) 24022 | 0.006772 |
| 5 5 1 5 | 25 3 2 2 | 53 142 | (-) 24023 | 0.005437 |
| 5 5 1 5 | 27 3 2 2 | 55 142 | (-) 24025 | 0.007837 |
| 5 5 1 5 | 1 3 3 2 | 57 142 | (-) 24027 | 0.004210 |
| 5 5 1 5 | 14 6 2 2 | 42 145 | (-) 24522 | -0.006149 |
| 5 5 1 5 | 11 7 2 2 | 39 146 | (-) 24689 | 0.007007 |
| 5 5 1 5 | 2 10 2 2 | 30 149 | (-) 25190 | -0.003450 |
| 7 5 3 5 | 15 9 1 2 | 115 148 | (-) 25105 | -0.003809 |
| 1 5 5 5 | 20 2 1 2 | 136 141 | (-) 23936 | -0.003864 |
| 1 5 5 5 | 24 2 1 2 | 140 141 | (-) 23940 | -0.008348 |
| 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | 0.010099 |
| 1 5 5 5 | 22 2 2 2 | 165 141 | (-) 23965 | 0.006734 |
| 1 5 5 5 | 11 5 1 2 | 127 144 | (-) 24437 | -0.006237 |
| 1 5 5 5 | 8 6 1 2 | 124 145 | (-) 24604 | 0.006872 |
| 6 2 1 1 | 15 4 2 3 | 31 34 | (-) 32183 | 0.003810 |
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.006325 |
| 2 2 5 1 | 10 3 1 3 | 94 33 | (-) 32132 | 0.004051 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (+) 33863 | -0.008063 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.006227 |
| 6 1 1 2 | 2 4 1 1 | 2 49 | (+) 33864 | -0.008478 |
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.004905 |
| 6 1 1 2 | 3 4 1 1 | 3 49 | (+) 33865 | -0.003776 |
| 5 1 2 2 | 1 3 1 1 | 49 48 | (+) 33797 | 0.012992 |
| 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | 0.005109 |
| 5 1 2 2 | 3 3 1 1 | 51 48 | (+) 33799 | 0.007487 |
| 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | -0.005252 |
| 5 6 2 5 | 28 2 1 2 | 76 98 | (+) 39524 | 0.006935 |
| 5 6 2 5 | 26 3 1 2 | 74 99 | (+) 39636 | 0.003515 |
| 5 6 2 5 | 24 4 1 2 | 72 100 | (+) 39748 | 0.004570 |
| 8 6 3 5 | 2 2 1 2 | 78 98 | (-) 39526 | 0.003993 |
| 2 6 5 5 | 4 2 2 2 | 103 98 | (-) 39551 | -0.003993 |
| 7 3 1 1 | 15 4 2 3 | 31 34 | (-) 44951 | 0.003810 |
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.006325 |
| 3 3 5 1 | 3 3 2 3 | 102 33 | (-) 44908 | 0.004051 |
| 7 1 1 3 | 1 3 3 1 | 33 56 | (+) 47461 | 0.012992 |
| 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | 0.005109 |
| 7 1 1 3 | 3 3 3 1 | 35 56 | (+) 47463 | 0.007487 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (+) 47527 | -0.008063 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.006227 |
| 3 1 5 3 | 1 3 2 1 | 100 56 | (+) 47528 | -0.008478 |
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.004905 |
| 3 1 5 3 | 2 3 2 1 | 101 56 | (+) 47529 | -0.003776 |
| 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | -0.005252 |
| 5 7 3 5 | 20 2 1 2 | 76 98 | (-) 52292 | -0.003993 |
| 5 7 3 5 | 28 2 1 2 | 84 98 | (+) 52300 | 0.006935 |
| 5 7 3 5 | 26 3 1 2 | 82 99 | (+) 52412 | 0.003515 |
| 5 7 3 5 | 24 4 1 2 | 80 100 | (+) 52524 | 0.004570 |
| 3 7 5 5 | 2 2 1 2 | 86 98 | (-) 52302 | -0.003993 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9262
Printed all single excitations greater than 0.199264
Printed all double excitations greater than 0.003428
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8249 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3453 %
Double Excitation Contribution (+/-): 0.2020 % / 0.4526 %
||T1||/||T2|| : 12.3188
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 57 | | 0.348996 |
| 6 2 | 1 1 | 85 | | -0.589417 |
| 6 2 | 2 1 | 86 | | -0.277493 |
| 7 3 | 1 1 | 101 | | -0.589417 |
| 7 3 | 2 1 | 102 | | -0.277493 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | -0.010117 |
| 5 1 1 1 | 5 2 3 3 | 61 56 | (-) 9411 | -0.006409 |
| 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | 0.005547 |
| 6 1 2 1 | 2 2 1 3 | 86 56 | (-) 9436 | 0.003523 |
| 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | 0.005547 |
| 7 1 3 1 | 1 2 1 3 | 101 56 | (-) 9451 | 0.003523 |
| 1 1 5 1 | 26 2 1 3 | 142 56 | (-) 9492 | -0.004850 |
| 1 1 5 1 | 27 2 1 3 | 143 56 | (-) 9493 | 0.003738 |
| 1 1 5 1 | 1 2 2 3 | 144 56 | (+) 9494 | -0.004687 |
| 1 1 5 1 | 1 2 2 3 | 144 56 | (-) 9494 | 0.004674 |
| 1 1 5 1 | 3 2 2 3 | 146 56 | (-) 9496 | 0.003684 |
| 1 1 5 1 | 23 3 1 3 | 139 57 | (-) 9659 | -0.003253 |
| 1 1 5 1 | 14 6 1 3 | 130 60 | (-) 10160 | -0.004565 |
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.007815 |
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.008534 |
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.006920 |
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.015405 |
| 5 2 1 2 | 3 3 3 1 | 59 84 | (-) 14169 | -0.003237 |
| 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | -0.005640 |
| 5 2 1 2 | 7 3 3 1 | 63 84 | (-) 14173 | -0.003726 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.006154 |
| 1 2 5 2 | 1 2 1 1 | 117 83 | (+) 14057 | 0.003444 |
| 1 2 5 2 | 3 2 1 1 | 119 83 | (+) 14059 | 0.004305 |
| 1 2 5 2 | 27 2 1 1 | 143 83 | (+) 14083 | -0.007302 |
| 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | 0.004985 |
| 1 2 5 2 | 1 2 2 1 | 144 83 | (+) 14084 | -0.005481 |
| 1 2 5 2 | 1 2 2 1 | 144 83 | (-) 14084 | 0.005116 |
| 1 2 5 2 | 3 2 2 1 | 146 83 | (-) 14086 | 0.004736 |
| 1 2 5 2 | 4 2 2 1 | 147 83 | (+) 14087 | -0.005617 |
| 1 2 5 2 | 4 2 2 1 | 147 83 | (-) 14087 | 0.003879 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.010414 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.004668 |
| 1 2 5 2 | 1 3 2 1 | 144 84 | (-) 14254 | -0.003255 |
| 5 3 1 3 | 13 3 3 1 | 69 99 | (+) 16729 | 0.003444 |
| 5 3 1 3 | 15 3 3 1 | 71 99 | (+) 16731 | 0.004305 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.015405 |
| 5 3 1 3 | 11 4 1 1 | 11 100 | (-) 16841 | -0.003237 |
| 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | -0.005640 |
| 5 3 1 3 | 15 4 1 1 | 15 100 | (-) 16845 | -0.003726 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.006154 |
| 6 3 2 3 | 11 3 1 1 | 95 99 | (+) 16755 | -0.007302 |
| 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | 0.004985 |
| 6 3 2 3 | 12 3 1 1 | 96 99 | (+) 16756 | -0.005481 |
| 6 3 2 3 | 12 3 1 1 | 96 99 | (-) 16756 | 0.005116 |
| 6 3 2 3 | 14 3 1 1 | 98 99 | (-) 16758 | 0.004736 |
| 6 3 2 3 | 15 3 1 1 | 99 99 | (+) 16759 | -0.005617 |
| 6 3 2 3 | 15 3 1 1 | 99 99 | (-) 16759 | 0.003879 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.004668 |
| 6 3 2 3 | 12 4 1 1 | 96 100 | (-) 16926 | -0.003255 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.007426 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | -0.008534 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.006918 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.006920 |
| 1 3 5 3 | 10 3 1 1 | 126 99 | (+) 16786 | 0.004209 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.010414 |
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.007815 |
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.003431 |
| 5 5 1 5 | 23 3 2 2 | 51 142 | (-) 24021 | 0.006671 |
| 5 5 1 5 | 14 6 2 2 | 42 145 | (-) 24522 | -0.003831 |
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.005959 |
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | -0.005099 |
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | 0.005959 |
| 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | 0.005099 |
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | 0.004744 |
| 6 2 1 1 | 7 4 1 3 | 7 34 | (-) 32159 | 0.003906 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | 0.003694 |
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.004572 |
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.004745 |
| 2 2 5 1 | 12 3 1 3 | 96 33 | (-) 32134 | -0.003907 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.005883 |
| 6 1 1 2 | 2 4 1 1 | 2 49 | (+) 33864 | -0.008314 |
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.005164 |
| 6 1 1 2 | 3 4 1 1 | 3 49 | (+) 33865 | -0.003908 |
| 5 1 2 2 | 1 3 1 1 | 49 48 | (+) 33797 | 0.008224 |
| 5 1 2 2 | 3 3 1 1 | 51 48 | (+) 33799 | 0.005048 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | -0.005392 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | 0.003793 |
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.005479 |
| 2 1 5 2 | 11 6 2 1 | 110 51 | (-) 34200 | 0.003522 |
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.003653 |
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | 0.005211 |
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.005476 |
| 5 4 2 3 | 12 4 1 1 | 60 76 | (-) 37000 | 0.003520 |
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | -0.003654 |
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | 0.005959 |
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | 0.005099 |
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.005959 |
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | 0.005099 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | 0.003694 |
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.004572 |
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | 0.004744 |
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.004745 |
| 3 3 5 1 | 10 3 1 3 | 94 33 | (-) 44900 | 0.003906 |
| 3 3 5 1 | 5 3 2 3 | 104 33 | (-) 44910 | 0.003907 |
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.005476 |
| 7 4 1 2 | 2 4 1 1 | 2 49 | (-) 46632 | 0.003520 |
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | -0.003654 |
| 7 1 1 3 | 1 3 3 1 | 33 56 | (+) 47461 | 0.008224 |
| 7 1 1 3 | 3 3 3 1 | 35 56 | (+) 47463 | 0.005048 |
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.005212 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.005883 |
| 3 1 5 3 | 1 3 2 1 | 100 56 | (+) 47528 | -0.008314 |
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.005164 |
| 3 1 5 3 | 2 3 2 1 | 101 56 | (+) 47529 | -0.003908 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | -0.005392 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.003793 |
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.005479 |
| 3 1 5 3 | 10 6 1 1 | 94 59 | (-) 47864 | -0.003522 |
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.003653 |
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | -0.007426 |
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.006918 |
| 8 2 1 3 | 5 1 3 1 | 21 40 | (+) 56755 | -0.004209 |
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.003431 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.199344
Printed all double excitations greater than 0.003236
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.3817 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3884 %
Double Excitation Contribution (+/-): 0.4730 % / 1.1387 %
||T1||/||T2|| : 7.8133
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 144 | | 0.731947 |
| 1 5 | 2 2 | 145 | | -0.259345 |
| 5 1 | 1 3 | 57 | | -0.582058 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | 0.026831 |
| 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | 0.028345 |
| 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | 0.028345 |
| 5 5 1 5 | 23 3 2 2 | 51 142 | (-) 24021 | -0.029956 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.198382
Printed all double excitations greater than 0.025390
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54236
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no.100
Start vector guessed from diagonal
... selected element no. 49
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5427540580 14.7690892032
2 0.6570668988 17.8796998336
3 0.8098917802 22.0382763993
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.370411797671863
@@ 6 2 -108.256098956898697
@@ 6 3 -108.103274075457009
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7691 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1923 %
Double Excitation Contribution : 3.8077 %
||T1||/||T2|| : 5.0262
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 33 | | 0.930582 |
| 6 1 | 2 3 | 34 | | 0.277882 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.051073 |
| 5 1 1 2 | 19 23 1 1 | 19 68 | 11409 | 0.050295 |
| 6 1 2 2 | 13 12 1 1 | 97 57 | 9617 | 0.054496 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.067377 |
| 1 6 5 5 | 17 15 1 1 | 133 95 | 16113 | 0.044743 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.196155
Printed all double excitations greater than 0.039027
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.8797 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0640 %
Double Excitation Contribution : 3.9360 %
||T1||/||T2|| : 4.9403
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 100 | | 0.967993 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 3 12 2 1 | 31 57 | 9551 | 0.054156 |
| 5 1 1 2 | 11 22 1 1 | 11 67 | 11231 | 0.056752 |
| 6 1 2 2 | 5 11 1 1 | 89 56 | 9439 | 0.056464 |
| 1 1 5 2 | 7 22 1 1 | 123 67 | 11343 | 0.054565 |
| 5 6 1 5 | 11 15 3 1 | 67 95 | 16047 | 0.058846 |
| 6 5 1 5 | 13 8 2 2 | 29 147 | 35713 | 0.041179 |
| 5 5 2 5 | 10 7 1 2 | 58 146 | 35628 | 0.058416 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.196024
Printed all double excitations greater than 0.039679
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.0383 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4078 %
Double Excitation Contribution : 3.5922 %
||T1||/||T2|| : 5.1805
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 49 | | 0.972947 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 4 18 1 3 | 4 72 | 27138 | -0.061156 |
| 6 1 1 1 | 3 18 2 3 | 19 72 | 27153 | -0.053760 |
| 5 1 2 1 | 14 18 1 3 | 62 72 | 27196 | 0.061965 |
| 5 1 2 1 | 16 18 1 3 | 64 72 | 27198 | -0.040470 |
| 2 1 5 1 | 7 17 1 3 | 91 71 | 27111 | 0.053879 |
| 2 1 5 1 | 8 17 1 3 | 92 71 | 27112 | 0.041662 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.196375
Printed all double excitations greater than 0.037906
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108358
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no.100
Start vector guessed from diagonal
... selected element no. 49
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4919474232 13.3865703449
2 0.6522670365 17.7490889370
3 0.8028954206 21.8478957714
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.421218432407784
@@ 6 2 -108.260898819177072
@@ 6 3 -108.110270435012296
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3866 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0826 %
Double Excitation Contribution (+/-): 0.2508 % / 0.6665 %
||T1||/||T2|| : 10.3927
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 33 | | 0.922415 |
| 6 1 | 2 3 | 34 | | 0.359077 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.024296 |
| 5 1 1 2 | 19 23 1 1 | 19 68 | (-) 11409 | 0.023956 |
| 6 1 2 2 | 13 12 1 1 | 97 57 | (-) 9617 | 0.021405 |
| 1 6 5 5 | 17 15 1 1 | 133 95 | (-) 16113 | 0.019728 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.199081
Printed all double excitations greater than 0.019156
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.7491 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8048 %
Double Excitation Contribution (+/-): 0.3083 % / 0.8869 %
||T1||/||T2|| : 9.0921
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 100 | | 0.980660 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 3 12 2 1 | 31 57 | (-) 9551 | 0.027089 |
| 5 1 1 2 | 11 22 1 1 | 11 67 | (-) 11231 | 0.028188 |
| 6 1 2 2 | 5 11 1 1 | 89 56 | (-) 9439 | 0.028153 |
| 1 1 5 2 | 7 22 1 1 | 123 67 | (-) 11343 | 0.027268 |
| 5 5 2 5 | 10 7 1 2 | 58 146 | (-) 35628 | -0.029481 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.198801
Printed all double excitations greater than 0.021865
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.8479 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7612 %
Double Excitation Contribution (+/-): 0.3856 % / 0.8532 %
||T1||/||T2|| : 8.9287
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 49 | | 0.963903 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 4 18 1 3 | 4 72 | (-) 27138 | 0.030374 |
| 6 1 1 1 | 3 18 2 3 | 19 72 | (-) 27153 | 0.026421 |
| 5 1 2 1 | 14 18 1 3 | 62 72 | (-) 27196 | -0.023480 |
| 2 1 5 1 | 7 17 1 3 | 91 71 | (+) 27111 | 0.023756 |
| 2 1 5 1 | 7 17 1 3 | 91 71 | (-) 27111 | -0.026579 |
| 5 3 3 2 | 13 11 1 1 | 69 35 | (+) 42023 | 0.024616 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.198757
Printed all double excitations greater than 0.022261
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54236
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no.100
Start vector guessed from diagonal
... selected element no. 57
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5427540580 14.7690892032
2 0.6570668988 17.8796998336
3 0.8098917802 22.0382763993
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.370411797671878
@@ 7 2 -108.256098956899038
@@ 7 3 -108.103274075457023
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7691 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1923 %
Double Excitation Contribution : 3.8077 %
||T1||/||T2|| : 5.0262
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 33 | | 0.930582 |
| 7 1 | 2 3 | 34 | | 0.277882 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.067377 |
| 5 1 1 3 | 19 15 1 1 | 19 68 | 11409 | 0.054496 |
| 6 1 2 3 | 13 4 1 1 | 97 57 | 9617 | 0.050295 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.051073 |
| 1 7 5 5 | 17 15 1 1 | 133 95 | 16113 | 0.044743 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.196155
Printed all double excitations greater than 0.039027
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.8797 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0640 %
Double Excitation Contribution : 3.9360 %
||T1||/||T2|| : 4.9403
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 100 | | 0.967993 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 4 2 1 | 31 57 | 9551 | 0.054565 |
| 5 1 1 3 | 11 14 1 1 | 11 67 | 11231 | 0.056464 |
| 6 1 2 3 | 5 3 1 1 | 89 56 | 9439 | 0.056752 |
| 1 1 5 3 | 7 14 1 1 | 123 67 | 11343 | 0.054156 |
| 5 7 1 5 | 11 15 3 1 | 67 95 | 16047 | 0.058846 |
| 7 5 1 5 | 13 8 2 2 | 29 147 | 43693 | 0.041179 |
| 5 5 3 5 | 2 7 1 2 | 58 146 | 43608 | 0.058416 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.196024
Printed all double excitations greater than 0.039679
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.0383 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4078 %
Double Excitation Contribution : 3.5922 %
||T1||/||T2|| : 5.1805
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 57 | | 0.972947 |
+-----------------------------------------------------------------------------+
| 7 2 1 2 | 14 3 2 1 | 30 84 | 36512 | 0.061965 |
| 7 2 1 2 | 16 3 2 1 | 32 84 | 36514 | -0.040470 |
| 5 2 3 2 | 3 2 1 1 | 59 83 | 36427 | 0.053879 |
| 5 2 3 2 | 4 2 1 1 | 60 83 | 36428 | 0.041662 |
| 3 2 5 2 | 2 2 1 1 | 86 83 | 36454 | -0.053760 |
| 3 2 5 2 | 2 2 2 1 | 101 83 | 36469 | -0.061156 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.196375
Printed all double excitations greater than 0.037906
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108358
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no.100
Start vector guessed from diagonal
... selected element no. 57
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4919474232 13.3865703449
2 0.6522670365 17.7490889369
3 0.8028954206 21.8478957714
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.421218432407770
@@ 7 2 -108.260898819177399
@@ 7 3 -108.110270435012254
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3866 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0826 %
Double Excitation Contribution (+/-): 0.2508 % / 0.6665 %
||T1||/||T2|| : 10.3927
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 33 | | 0.922415 |
| 7 1 | 2 3 | 34 | | 0.359077 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 19 15 1 1 | 19 68 | (-) 11409 | 0.021405 |
| 6 1 2 3 | 13 4 1 1 | 97 57 | (-) 9617 | 0.023956 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.024296 |
| 1 7 5 5 | 17 15 1 1 | 133 95 | (-) 16113 | 0.019728 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.199081
Printed all double excitations greater than 0.019156
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.7491 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8048 %
Double Excitation Contribution (+/-): 0.3083 % / 0.8869 %
||T1||/||T2|| : 9.0921
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 100 | | 0.980660 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 4 2 1 | 31 57 | (-) 9551 | 0.027268 |
| 5 1 1 3 | 11 14 1 1 | 11 67 | (-) 11231 | 0.028153 |
| 6 1 2 3 | 5 3 1 1 | 89 56 | (-) 9439 | 0.028188 |
| 1 1 5 3 | 7 14 1 1 | 123 67 | (-) 11343 | 0.027089 |
| 5 5 3 5 | 2 7 1 2 | 58 146 | (-) 43608 | -0.029481 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.198801
Printed all double excitations greater than 0.021865
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.8479 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7612 %
Double Excitation Contribution (+/-): 0.3856 % / 0.8532 %
||T1||/||T2|| : 8.9287
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 57 | | 0.963903 |
+-----------------------------------------------------------------------------+
| 7 2 1 2 | 14 3 2 1 | 30 84 | (-) 36512 | -0.023480 |
| 5 2 3 2 | 3 2 1 1 | 59 83 | (+) 36427 | 0.023756 |
| 5 2 3 2 | 3 2 1 1 | 59 83 | (-) 36427 | -0.026579 |
| 3 2 5 2 | 2 2 1 1 | 86 83 | (+) 36454 | -0.024616 |
| 3 2 5 2 | 2 2 1 1 | 86 83 | (-) 36454 | 0.026421 |
| 3 2 5 2 | 2 2 2 1 | 101 83 | (-) 36469 | 0.030374 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.198757
Printed all double excitations greater than 0.022261
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 49532
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 41
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 26
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6807442913 18.5239944590
2 0.6903422423 18.7851679905
3 1.0202361387 27.7620375562
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.232421564361090
@@ 8 2 -108.222823613389735
@@ 8 3 -107.892929716907318
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.5240 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9139 %
Double Excitation Contribution : 2.0861 %
||T1||/||T2|| : 6.8510
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | 0.649865 |
| 6 3 | 2 1 | 42 | | 0.254349 |
| 7 2 | 1 1 | 25 | | -0.649863 |
| 7 2 | 2 1 | 26 | | -0.254349 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 26 12 1 1 | 26 36 | 5976 | 0.006606 |
| 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | -0.005838 |
| 5 3 1 2 | 13 12 2 1 | 41 36 | 5991 | -0.008722 |
| 5 3 1 2 | 16 12 2 1 | 44 36 | 5994 | -0.006504 |
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | 0.006375 |
| 7 3 3 2 | 10 11 1 1 | 110 35 | 5890 | 0.006469 |
| 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | 0.007300 |
| 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | 0.007149 |
| 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | 0.006664 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | -0.011064 |
| 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | 0.006664 |
| 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | -0.005993 |
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | -0.006665 |
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | -0.006375 |
| 5 2 1 3 | 12 3 2 1 | 40 42 | 7010 | -0.006470 |
| 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | -0.007300 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | 0.011064 |
| 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | -0.006664 |
| 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | 0.005994 |
| 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | -0.007150 |
| 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | -0.006664 |
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | 0.006664 |
| 1 2 5 3 | 10 3 1 1 | 126 42 | 7096 | 0.008722 |
| 1 2 5 3 | 13 3 1 1 | 129 42 | 7099 | 0.006504 |
| 1 2 5 3 | 25 3 1 1 | 141 42 | 7111 | -0.006606 |
| 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | 0.005838 |
| 6 3 1 1 | 3 2 1 2 | 3 17 | 13727 | 0.006151 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | 0.013529 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | 0.011458 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | 0.013530 |
| 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | 0.011459 |
| 6 3 1 1 | 12 3 1 2 | 12 18 | 13850 | 0.006158 |
| 6 3 1 1 | 6 3 2 2 | 22 18 | 13860 | 0.006159 |
| 6 3 1 1 | 2 3 3 3 | 34 33 | 15582 | 0.007902 |
| 6 3 1 1 | 15 4 2 3 | 31 34 | 15693 | -0.006352 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.008505 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | 0.011094 |
| 2 3 5 1 | 14 1 1 2 | 98 16 | 13708 | -0.006522 |
| 2 3 5 1 | 3 1 2 2 | 102 16 | 13712 | -0.006202 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | 0.011955 |
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | 0.011957 |
| 2 3 5 1 | 10 3 1 3 | 94 33 | 15642 | 0.005840 |
| 2 3 5 1 | 5 3 2 3 | 104 33 | 15652 | 0.005842 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | 0.012454 |
| 2 4 5 2 | 11 6 2 1 | 110 51 | 17710 | 0.007318 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | 0.012449 |
| 5 1 2 3 | 12 23 1 1 | 60 76 | 20510 | 0.007314 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | -0.007775 |
| 5 1 2 3 | 10 24 1 1 | 58 77 | 20622 | -0.005867 |
| 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | 0.007773 |
| 2 1 5 3 | 3 2 2 1 | 102 55 | 18158 | 0.005866 |
| 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | -0.005794 |
| 7 2 1 1 | 3 2 1 2 | 3 17 | 26495 | -0.006152 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | 0.013530 |
| 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | 0.011460 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | -0.013529 |
| 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | -0.011459 |
| 7 2 1 1 | 14 3 1 2 | 14 18 | 26620 | 0.006159 |
| 7 2 1 1 | 7 3 3 2 | 39 18 | 26645 | -0.006159 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | -0.011955 |
| 7 2 1 1 | 2 3 3 3 | 34 33 | 28350 | -0.007901 |
| 7 2 1 1 | 7 4 1 3 | 7 34 | 28437 | -0.005840 |
| 7 2 1 1 | 15 4 2 3 | 31 34 | 28461 | 0.006353 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | -0.008504 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | -0.011094 |
| 3 2 5 1 | 14 1 1 2 | 98 16 | 26476 | 0.006522 |
| 3 2 5 1 | 3 1 2 2 | 102 16 | 26480 | 0.006202 |
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | 0.011957 |
| 3 2 5 1 | 12 3 1 3 | 96 33 | 28412 | 0.005842 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | -0.012449 |
| 7 1 1 2 | 2 4 1 1 | 2 49 | 30142 | -0.007315 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | 0.007775 |
| 3 1 5 2 | 15 4 2 1 | 114 49 | 30254 | 0.005867 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | 0.012455 |
| 3 1 5 2 | 10 14 1 1 | 94 59 | 31374 | 0.007318 |
| 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | 0.007773 |
| 3 1 5 2 | 2 18 1 1 | 86 63 | 31822 | 0.005866 |
| 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | 0.005795 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | 0.006375 |
| 8 1 1 1 | 7 3 1 3 | 7 57 | 41475 | 0.007303 |
| 8 1 1 1 | 2 3 2 3 | 10 57 | 41478 | 0.006470 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.020435 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | 0.010114 |
| 8 1 1 1 | 3 4 1 3 | 3 58 | 41543 | 0.012379 |
| 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | -0.006664 |
| 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | 0.006210 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | -0.005893 |
| 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | -0.016259 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | -0.013832 |
| 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | 0.007302 |
| 7 1 2 1 | 10 3 1 3 | 34 57 | 41502 | -0.010109 |
| 7 1 2 1 | 11 3 1 3 | 35 57 | 41503 | -0.012449 |
| 7 1 2 1 | 12 3 1 3 | 36 57 | 41504 | 0.007225 |
| 7 1 2 1 | 14 3 1 3 | 38 57 | 41506 | -0.006212 |
| 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | -0.015804 |
| 6 1 3 1 | 5 4 1 3 | 45 58 | 41585 | 0.005958 |
| 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | 0.013871 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | 0.006668 |
| 6 1 3 1 | 9 4 1 3 | 49 58 | 41589 | 0.008890 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | 0.009741 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | 0.025214 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | 0.014028 |
| 4 1 5 1 | 4 3 1 3 | 60 57 | 41528 | 0.012485 |
| 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | 0.006664 |
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | 0.008403 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.007321 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | 0.006375 |
| 8 2 1 2 | 7 13 2 1 | 15 94 | 44147 | -0.007303 |
| 8 2 1 2 | 2 13 3 1 | 18 94 | 44150 | 0.006469 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | -0.025212 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | -0.014030 |
| 8 2 1 2 | 3 14 2 1 | 11 95 | 44215 | -0.012486 |
| 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | -0.006664 |
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.008402 |
| 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | 0.016255 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | 0.013831 |
| 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | 0.007302 |
| 6 2 3 2 | 2 13 1 1 | 42 94 | 44174 | 0.010110 |
| 6 2 3 2 | 3 13 1 1 | 43 94 | 44175 | 0.012450 |
| 6 2 3 2 | 4 13 1 1 | 44 94 | 44176 | -0.007225 |
| 6 2 3 2 | 6 13 1 1 | 46 94 | 44178 | 0.006212 |
| 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | 0.015801 |
| 6 2 3 2 | 13 14 1 1 | 53 95 | 44257 | -0.005958 |
| 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | -0.013873 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | 0.006668 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | -0.020433 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | -0.010115 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | 44200 | -0.012381 |
| 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | 0.006664 |
| 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | -0.006210 |
| 4 2 5 2 | 1 14 1 1 | 57 95 | 44261 | -0.008891 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | -0.009740 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | 0.005894 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.007321 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9934
Printed all single excitations greater than 0.197903
Printed all double excitations greater than 0.005777
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.7852 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6154 %
Double Excitation Contribution : 2.3846 %
||T1||/||T2|| : 6.3982
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | 0.656576 |
| 6 3 | 2 1 | 42 | | 0.234726 |
| 7 2 | 1 1 | 25 | | 0.656571 |
| 7 2 | 2 1 | 26 | | 0.234725 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 26 12 1 1 | 26 36 | 5976 | -0.007612 |
| 5 3 1 2 | 13 12 2 1 | 41 36 | 5991 | -0.008794 |
| 5 3 1 2 | 16 12 2 1 | 44 36 | 5994 | -0.006813 |
| 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | -0.010049 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | -0.011857 |
| 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | -0.006257 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | -0.011857 |
| 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | -0.006257 |
| 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | -0.010049 |
| 1 2 5 3 | 10 3 1 1 | 126 42 | 7096 | -0.008793 |
| 1 2 5 3 | 13 3 1 1 | 129 42 | 7099 | -0.006813 |
| 1 2 5 3 | 25 3 1 1 | 141 42 | 7111 | -0.007612 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | 0.009355 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | 0.009659 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | 0.013587 |
| 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | 0.011502 |
| 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.028937 |
| 6 3 1 1 | 2 3 3 3 | 34 33 | 15582 | 0.016012 |
| 6 3 1 1 | 15 4 2 3 | 31 34 | 15693 | 0.015570 |
| 6 3 1 1 | 16 4 2 3 | 32 34 | 15694 | 0.006947 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.018109 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | 0.014272 |
| 5 3 2 1 | 15 3 1 2 | 63 18 | 13901 | 0.009584 |
| 2 3 5 1 | 14 1 1 2 | 98 16 | 13708 | -0.006593 |
| 2 3 5 1 | 3 1 2 2 | 102 16 | 13712 | -0.006269 |
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | 0.012079 |
| 5 4 2 2 | 20 6 1 1 | 68 51 | 17668 | -0.009907 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.012638 |
| 2 4 5 2 | 11 6 2 1 | 110 51 | 17710 | -0.007277 |
| 6 1 1 3 | 8 23 1 1 | 8 76 | 20458 | 0.009654 |
| 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | -0.007731 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | -0.013586 |
| 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | -0.011502 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | 0.009355 |
| 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | 0.009659 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.028937 |
| 7 2 1 1 | 2 3 3 3 | 34 33 | 28350 | 0.016012 |
| 7 2 1 1 | 15 4 2 3 | 31 34 | 28461 | 0.015570 |
| 7 2 1 1 | 16 4 2 3 | 32 34 | 28462 | 0.006948 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.018109 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | 0.014272 |
| 5 2 3 1 | 7 3 1 2 | 63 18 | 26669 | 0.009584 |
| 3 2 5 1 | 14 1 1 2 | 98 16 | 26476 | -0.006593 |
| 3 2 5 1 | 3 1 2 2 | 102 16 | 26480 | -0.006269 |
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | -0.012079 |
| 7 1 1 2 | 12 14 3 1 | 44 59 | 31324 | -0.009907 |
| 3 1 5 2 | 7 3 1 1 | 91 48 | 30117 | 0.009654 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | 0.012638 |
| 3 1 5 2 | 10 14 1 1 | 94 59 | 31374 | 0.007277 |
| 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | 0.007731 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | -0.006433 |
| 8 1 1 1 | 7 3 1 3 | 7 57 | 41475 | -0.007566 |
| 8 1 1 1 | 2 3 2 3 | 10 57 | 41478 | -0.006506 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | -0.021643 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | -0.012227 |
| 8 1 1 1 | 3 4 1 3 | 3 58 | 41543 | -0.012446 |
| 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | -0.007143 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | 0.007359 |
| 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | 0.017230 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | 0.014355 |
| 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | -0.007400 |
| 7 1 2 1 | 10 3 1 3 | 34 57 | 41502 | 0.010340 |
| 7 1 2 1 | 11 3 1 3 | 35 57 | 41503 | 0.013024 |
| 7 1 2 1 | 12 3 1 3 | 36 57 | 41504 | -0.007465 |
| 7 1 2 1 | 14 3 1 3 | 38 57 | 41506 | 0.006352 |
| 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | 0.016659 |
| 6 1 3 1 | 5 4 1 3 | 45 58 | 41585 | -0.006313 |
| 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | -0.014476 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.006751 |
| 6 1 3 1 | 9 4 1 3 | 49 58 | 41589 | -0.009184 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | -0.010116 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | -0.026197 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | -0.014375 |
| 4 1 5 1 | 4 3 1 3 | 60 57 | 41528 | -0.012992 |
| 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | -0.006697 |
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | -0.008523 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | -0.007672 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | 0.006433 |
| 8 2 1 2 | 7 13 2 1 | 15 94 | 44147 | -0.007566 |
| 8 2 1 2 | 2 13 3 1 | 18 94 | 44150 | 0.006506 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | -0.026196 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | -0.014376 |
| 8 2 1 2 | 3 14 2 1 | 11 95 | 44215 | -0.012992 |
| 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | -0.006697 |
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.008523 |
| 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | 0.017231 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | 0.014354 |
| 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | 0.007400 |
| 6 2 3 2 | 2 13 1 1 | 42 94 | 44174 | 0.010341 |
| 6 2 3 2 | 3 13 1 1 | 43 94 | 44175 | 0.013024 |
| 6 2 3 2 | 4 13 1 1 | 44 94 | 44176 | -0.007465 |
| 6 2 3 2 | 6 13 1 1 | 46 94 | 44178 | 0.006352 |
| 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | 0.016659 |
| 6 2 3 2 | 13 14 1 1 | 53 95 | 44257 | -0.006313 |
| 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | -0.014476 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | 0.006752 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | -0.021643 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | -0.012227 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | 44200 | -0.012446 |
| 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | -0.007143 |
| 4 2 5 2 | 1 14 1 1 | 57 95 | 44261 | -0.009185 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | -0.010116 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | 0.007360 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.007672 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.197601
Printed all double excitations greater than 0.006177
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.7620 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3347 %
Double Excitation Contribution : 3.6653 %
||T1||/||T2|| : 5.1267
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 2 | 65 | | 0.950477 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 17 12 1 1 | 17 36 | 5967 | 0.050387 |
| 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | 0.051855 |
| 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | 0.051855 |
| 1 2 5 3 | 1 3 1 1 | 117 42 | 7087 | 0.050388 |
| 1 8 5 5 | 24 5 2 1 | 167 59 | 10027 | 0.047916 |
| 8 5 1 5 | 7 11 2 2 | 15 150 | 48179 | 0.042099 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9581
Printed all single excitations greater than 0.196301
Printed all double excitations greater than 0.038290
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 98992
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 41
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 26
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6489292894 17.6582642192
2 0.6809272434 18.5289728388
3 1.0071518211 27.4059951604
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.264236566242602
@@ 8 2 -108.232238612264652
@@ 8 3 -107.906014034597234
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.6583 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4166 %
Double Excitation Contribution (+/-): 0.1565 % / 0.4269 %
||T1||/||T2|| : 13.0540
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | 0.639885 |
| 6 3 | 2 1 | 42 | | 0.284022 |
| 7 2 | 1 1 | 25 | | 0.639878 |
| 7 2 | 2 1 | 26 | | 0.284019 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 26 12 1 1 | 26 36 | (-) 5976 | -0.003202 |
| 5 3 1 2 | 13 12 2 1 | 41 36 | (-) 5991 | -0.003764 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | 0.003103 |
| 7 3 3 2 | 9 11 1 1 | 109 35 | (+) 5889 | -0.003381 |
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | -0.003186 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | -0.004045 |
| 5 2 1 3 | 11 3 2 1 | 39 42 | (+) 7009 | -0.003381 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.008346 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | -0.004045 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.007628 |
| 5 2 1 3 | 4 3 3 1 | 60 42 | (+) 7030 | 0.003227 |
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | -0.003186 |
| 1 2 5 3 | 10 3 1 1 | 126 42 | (+) 7096 | -0.003625 |
| 1 2 5 3 | 10 3 1 1 | 126 42 | (-) 7096 | -0.003764 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | 0.003103 |
| 1 2 5 3 | 25 3 1 1 | 141 42 | (-) 7111 | -0.003202 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.006316 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | -0.005552 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | -0.004444 |
| 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | -0.004582 |
| 6 3 1 1 | 2 3 3 3 | 34 33 | (-) 15582 | -0.003500 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.004065 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | -0.005245 |
| 2 3 5 1 | 14 1 1 2 | 98 16 | (-) 13708 | 0.003156 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.005180 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | -0.005812 |
| 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | 0.006045 |
| 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | -0.003963 |
| 2 4 5 2 | 6 8 2 1 | 105 53 | (+) 17933 | 0.003493 |
| 2 4 5 2 | 6 8 2 1 | 105 53 | (-) 17933 | -0.003210 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | -0.005550 |
| 5 1 2 3 | 12 23 1 1 | 60 76 | (-) 20510 | -0.003241 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.003731 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | 0.004444 |
| 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | 0.004582 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.006316 |
| 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.005552 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.005180 |
| 7 2 1 1 | 2 3 3 3 | 34 33 | (-) 28350 | -0.003500 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.004065 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | -0.005245 |
| 3 2 5 1 | 14 1 1 2 | 98 16 | (-) 26476 | 0.003156 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | -0.005550 |
| 7 1 1 2 | 2 4 1 1 | 2 49 | (-) 30142 | -0.003240 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.003730 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | -0.005812 |
| 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | 0.006045 |
| 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | -0.003963 |
| 3 1 5 2 | 5 16 1 1 | 89 61 | (+) 31597 | 0.003493 |
| 3 1 5 2 | 5 16 1 1 | 89 61 | (-) 31597 | -0.003210 |
| 8 1 1 1 | 5 3 1 3 | 5 57 | (+) 41473 | -0.003459 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | 0.003392 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | 0.003120 |
| 8 1 1 1 | 7 3 1 3 | 7 57 | (+) 41475 | -0.004678 |
| 8 1 1 1 | 7 3 1 3 | 7 57 | (-) 41475 | 0.003444 |
| 8 1 1 1 | 2 3 2 3 | 10 57 | (-) 41478 | 0.003191 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.009465 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | 0.004787 |
| 8 1 1 1 | 3 4 1 3 | 3 58 | (-) 41543 | 0.005785 |
| 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | -0.003284 |
| 7 1 2 1 | 7 3 1 3 | 31 57 | (+) 41499 | 0.006795 |
| 7 1 2 1 | 7 3 1 3 | 31 57 | (-) 41499 | -0.007343 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | 0.004688 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | -0.006467 |
| 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | 0.003536 |
| 7 1 2 1 | 10 3 1 3 | 34 57 | (+) 41502 | 0.003441 |
| 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | -0.004859 |
| 7 1 2 1 | 11 3 1 3 | 35 57 | (+) 41503 | 0.005289 |
| 7 1 2 1 | 11 3 1 3 | 35 57 | (-) 41503 | -0.005767 |
| 7 1 2 1 | 12 3 1 3 | 36 57 | (-) 41504 | 0.003399 |
| 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | -0.007225 |
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | 0.006494 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | 0.003238 |
| 6 1 3 1 | 9 4 1 3 | 49 58 | (-) 41589 | 0.004246 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | (+) 41666 | -0.003207 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | 0.004493 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.011727 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | 0.005836 |
| 4 1 5 1 | 4 3 1 3 | 60 57 | (-) 41528 | 0.006098 |
| 4 1 5 1 | 6 3 1 3 | 62 57 | (-) 41530 | 0.003655 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.003290 |
| 8 2 1 2 | 5 13 2 1 | 13 94 | (+) 44145 | -0.003459 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | -0.003392 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | -0.003120 |
| 8 2 1 2 | 7 13 2 1 | 15 94 | (+) 44147 | -0.004678 |
| 8 2 1 2 | 7 13 2 1 | 15 94 | (-) 44147 | 0.003444 |
| 8 2 1 2 | 2 13 3 1 | 18 94 | (-) 44150 | -0.003191 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.011726 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | 0.005837 |
| 8 2 1 2 | 3 14 2 1 | 11 95 | (-) 44215 | 0.006099 |
| 8 2 1 2 | 5 14 2 1 | 13 95 | (-) 44217 | 0.003655 |
| 7 2 2 2 | 15 13 1 1 | 39 94 | (+) 44171 | 0.006795 |
| 7 2 2 2 | 15 13 1 1 | 39 94 | (-) 44171 | -0.007343 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | 0.004688 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | -0.006467 |
| 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | -0.003536 |
| 6 2 3 2 | 2 13 1 1 | 42 94 | (+) 44174 | 0.003441 |
| 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | -0.004859 |
| 6 2 3 2 | 3 13 1 1 | 43 94 | (+) 44175 | 0.005289 |
| 6 2 3 2 | 3 13 1 1 | 43 94 | (-) 44175 | -0.005767 |
| 6 2 3 2 | 4 13 1 1 | 44 94 | (-) 44176 | 0.003399 |
| 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | -0.007225 |
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | 0.006494 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | -0.003238 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.008345 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.009464 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | 0.004787 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.007628 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | (-) 44200 | 0.005785 |
| 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | -0.003284 |
| 4 2 5 2 | 7 13 2 1 | 71 94 | (+) 44203 | -0.003227 |
| 4 2 5 2 | 1 14 1 1 | 57 95 | (-) 44261 | 0.004246 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | (+) 44338 | -0.003206 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | 0.004492 |
| 8 3 1 3 | 2 1 3 1 | 18 97 | (+) 44366 | 0.003625 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.003290 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.199416
Printed all double excitations greater than 0.003055
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.5290 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2403 %
Double Excitation Contribution (+/-): 0.1939 % / 0.5658 %
||T1||/||T2|| : 11.4296
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | -0.654159 |
| 6 3 | 2 1 | 42 | | -0.256235 |
| 7 2 | 1 1 | 25 | | 0.654166 |
| 7 2 | 2 1 | 26 | | 0.256237 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 26 12 1 1 | 26 36 | (-) 5976 | -0.003804 |
| 5 3 1 2 | 13 12 2 1 | 41 36 | (-) 5991 | 0.003910 |
| 7 3 3 2 | 9 11 1 1 | 109 35 | (+) 5889 | 0.003601 |
| 1 3 5 2 | 1 11 1 1 | 117 35 | (-) 5897 | 0.003674 |
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | -0.004672 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | 0.004495 |
| 5 2 1 3 | 11 3 2 1 | 39 42 | (+) 7009 | -0.003601 |
| 5 2 1 3 | 19 3 2 1 | 47 42 | (-) 7017 | -0.003676 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.008691 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | -0.004495 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.008494 |
| 5 2 1 3 | 4 3 3 1 | 60 42 | (+) 7030 | 0.003583 |
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | 0.004672 |
| 1 2 5 3 | 10 3 1 1 | 126 42 | (+) 7096 | -0.004471 |
| 1 2 5 3 | 10 3 1 1 | 126 42 | (-) 7096 | -0.003910 |
| 1 2 5 3 | 25 3 1 1 | 141 42 | (-) 7111 | 0.003804 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | 0.004712 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | 0.004809 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | 0.004711 |
| 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | 0.004809 |
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | 0.014259 |
| 6 3 1 1 | 2 3 3 3 | 34 33 | (-) 15582 | 0.008060 |
| 6 3 1 1 | 15 4 2 3 | 31 34 | (-) 15693 | 0.007848 |
| 6 3 1 1 | 16 4 2 3 | 32 34 | (-) 15694 | 0.003713 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | (+) 13789 | -0.008562 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | 0.009062 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | (+) 13790 | -0.005124 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.007208 |
| 5 3 2 1 | 15 3 1 2 | 63 18 | (+) 13901 | -0.005124 |
| 5 3 2 1 | 15 3 1 2 | 63 18 | (-) 13901 | 0.004994 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | -0.006172 |
| 5 4 2 2 | 20 6 1 1 | 68 51 | (-) 17668 | 0.004947 |
| 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | 0.006340 |
| 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | -0.004051 |
| 2 4 5 2 | 6 8 2 1 | 105 53 | (+) 17933 | 0.003552 |
| 6 1 1 3 | 8 23 1 1 | 8 76 | (+) 20458 | -0.003877 |
| 6 1 1 3 | 8 23 1 1 | 8 76 | (-) 20458 | 0.004945 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | 0.004712 |
| 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | 0.004809 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.004712 |
| 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.004809 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.014259 |
| 7 2 1 1 | 2 3 3 3 | 34 33 | (-) 28350 | -0.008060 |
| 7 2 1 1 | 15 4 2 3 | 31 34 | (-) 28461 | -0.007848 |
| 7 2 1 1 | 16 4 2 3 | 32 34 | (-) 28462 | -0.003713 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.009062 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | -0.007208 |
| 5 2 3 1 | 7 3 1 2 | 63 18 | (-) 26669 | -0.004994 |
| 7 1 1 2 | 12 14 3 1 | 44 59 | (+) 31324 | 0.003877 |
| 7 1 1 2 | 12 14 3 1 | 44 59 | (-) 31324 | -0.004947 |
| 3 1 5 2 | 7 3 1 1 | 91 48 | (-) 30117 | -0.004945 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | 0.006170 |
| 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | -0.006340 |
| 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | 0.004051 |
| 3 1 5 2 | 5 16 1 1 | 89 61 | (+) 31597 | -0.003551 |
| 8 1 1 1 | 5 3 1 3 | 5 57 | (+) 41473 | -0.003702 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | 0.003601 |
| 8 1 1 1 | 7 3 1 3 | 7 57 | (+) 41475 | -0.004978 |
| 8 1 1 1 | 7 3 1 3 | 7 57 | (-) 41475 | 0.003675 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.010389 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | 0.005987 |
| 8 1 1 1 | 3 4 1 3 | 3 58 | (-) 41543 | 0.005989 |
| 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | 0.003548 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.003517 |
| 7 1 2 1 | 7 3 1 3 | 31 57 | (+) 41499 | 0.007414 |
| 7 1 2 1 | 7 3 1 3 | 31 57 | (-) 41499 | -0.008181 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | 0.004967 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | -0.006960 |
| 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | 0.003675 |
| 7 1 2 1 | 10 3 1 3 | 34 57 | (+) 41502 | 0.003554 |
| 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | -0.005088 |
| 7 1 2 1 | 11 3 1 3 | 35 57 | (+) 41503 | 0.005682 |
| 7 1 2 1 | 11 3 1 3 | 35 57 | (-) 41503 | -0.006263 |
| 7 1 2 1 | 12 3 1 3 | 36 57 | (-) 41504 | 0.003635 |
| 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | -0.007952 |
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | 0.006979 |
| 6 1 3 1 | 9 4 1 3 | 49 58 | (-) 41589 | 0.004474 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | (+) 41666 | -0.003647 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | 0.004904 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.012580 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | 0.006164 |
| 4 1 5 1 | 4 3 1 3 | 60 57 | (-) 41528 | 0.006522 |
| 4 1 5 1 | 6 3 1 3 | 62 57 | (-) 41530 | 0.003807 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.003686 |
| 8 2 1 2 | 5 13 2 1 | 13 94 | (+) 44145 | 0.003702 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.003601 |
| 8 2 1 2 | 7 13 2 1 | 15 94 | (+) 44147 | 0.004978 |
| 8 2 1 2 | 7 13 2 1 | 15 94 | (-) 44147 | -0.003675 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | -0.012581 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | -0.006164 |
| 8 2 1 2 | 3 14 2 1 | 11 95 | (-) 44215 | -0.006521 |
| 8 2 1 2 | 5 14 2 1 | 13 95 | (-) 44217 | -0.003807 |
| 7 2 2 2 | 15 13 1 1 | 39 94 | (+) 44171 | -0.007412 |
| 7 2 2 2 | 15 13 1 1 | 39 94 | (-) 44171 | 0.008176 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | -0.004967 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | 0.006960 |
| 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | 0.003676 |
| 6 2 3 2 | 2 13 1 1 | 42 94 | (+) 44174 | -0.003555 |
| 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | 0.005089 |
| 6 2 3 2 | 3 13 1 1 | 43 94 | (+) 44175 | -0.005682 |
| 6 2 3 2 | 3 13 1 1 | 43 94 | (-) 44175 | 0.006263 |
| 6 2 3 2 | 4 13 1 1 | 44 94 | (-) 44176 | -0.003635 |
| 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | 0.007948 |
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.006980 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | 0.008692 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | -0.010390 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | -0.005987 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | 0.008494 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | (-) 44200 | -0.005989 |
| 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | -0.003548 |
| 4 2 5 2 | 7 13 2 1 | 71 94 | (+) 44203 | 0.003583 |
| 4 2 5 2 | 1 14 1 1 | 57 95 | (-) 44261 | -0.004474 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | (+) 44338 | 0.003648 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | -0.004905 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | 0.003518 |
| 8 3 1 3 | 2 1 3 1 | 18 97 | (+) 44366 | -0.004471 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | -0.003686 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9957
Printed all single excitations greater than 0.199239
Printed all double excitations greater than 0.003486
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.4060 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9103 %
Double Excitation Contribution (+/-): 0.2743 % / 0.8154 %
||T1||/||T2|| : 9.5274
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 2 | 65 | | 0.910831 |
| 6 3 | 2 1 | 42 | | 0.229512 |
| 7 2 | 2 1 | 26 | | 0.229508 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 17 12 1 1 | 17 36 | (-) 5967 | 0.023551 |
| 1 3 5 2 | 1 11 1 1 | 117 35 | (-) 5897 | 0.024399 |
| 5 2 1 3 | 19 3 2 1 | 47 42 | (-) 7017 | 0.024399 |
| 1 2 5 3 | 1 3 1 1 | 117 42 | (-) 7087 | 0.023551 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.198907
Printed all double excitations greater than 0.020877
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 167
Number of t2 amplitudes : 59442
Total number of amplitudes in ccsd : 59609
Iter. 1: Coupled cluster RSTAR energy : -108.9131658556497655
Iter. 1: Coupled cluster CCSD energy : -108.9165597216256458
Iter. 2: Coupled cluster CCSD energy : -108.9215739908503338
Iter. 3: Coupled cluster CCSD energy : -108.9216092732208949
Iter. 4: Coupled cluster CCSD energy : -108.9216380496995384
Iter. 5: Coupled cluster CCSD energy : -108.9216482286980323
Iter. 6: Coupled cluster CCSD energy : -108.9216503591554073
Iter. 7: Coupled cluster CCSD energy : -108.9216505400991792
Iter. 8: Coupled cluster CCSD energy : -108.9216505069593666
Iter. 9: Coupled cluster CCSD energy : -108.9216505065460154
CCSD energy converged to within 0.10D-07 is -108.921650506546
Final 2-norm of the CC vector function: 5.44562518D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.4845740250
Total RSTAR energy: -108.9131658556
Total CCSD energy: -108.9216505065
+--------------------------------------------+
! 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: 59609
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 0.6366796944 17.3249357836
2 0.6581531869 17.9092592369
3 0.7283519855 19.8194657169
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.284970812123817
@@ 1 2 -108.263497319677128
@@ 1 3 -108.193298521068954
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.3249 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1191 %
Double Excitation Contribution : 4.8809 %
||T1||/||T2|| : 4.4145
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.946121 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | 0.059052 |
| 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | 0.058968 |
| 1 6 5 2 | 1 2 2 1 | 144 86 | 39551 | 0.059199 |
| 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | 0.058968 |
| 1 7 5 3 | 1 2 2 1 | 144 102 | 39567 | 0.059199 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9553
Printed all single excitations greater than 0.195058
Printed all double excitations greater than 0.044186
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.9093 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3909 %
Double Excitation Contribution : 4.6091 %
||T1||/||T2|| : 4.5493
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.279424 |
| 5 5 | 1 2 | 140 | | 0.898893 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 140 55 | 9785 | 0.073428 |
| 5 5 5 5 | 1 1 2 2 | 140 140 | 9870 | 0.049950 |
| 6 5 2 1 | 1 1 1 3 | 85 57 | 32796 | 0.049077 |
| 6 5 2 1 | 2 1 1 3 | 86 57 | 32881 | 0.051324 |
| 7 5 3 1 | 1 1 1 3 | 101 57 | 34276 | 0.049077 |
| 7 5 3 1 | 2 1 1 3 | 102 57 | 34377 | 0.051324 |
| 1 5 5 1 | 1 1 2 3 | 144 57 | 39522 | 0.048648 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9521
Printed all single excitations greater than 0.195337
Printed all double excitations greater than 0.042937
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.8195 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8138 %
Double Excitation Contribution : 5.1862 %
||T1||/||T2|| : 4.2758
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.890492 |
| 5 5 | 1 2 | 140 | | -0.321537 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.071724 |
| 1 6 5 2 | 2 1 2 1 | 145 85 | 39694 | 0.058028 |
| 1 6 5 2 | 2 2 2 1 | 145 86 | 39695 | 0.056614 |
| 1 7 5 3 | 2 1 2 1 | 145 101 | 39710 | 0.058028 |
| 1 7 5 3 | 2 2 2 1 | 145 102 | 39711 | 0.056614 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9564
Printed all single excitations greater than 0.194745
Printed all double excitations greater than 0.045546
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 119051
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 0.5728833601 15.5889492205
2 0.6407606425 17.4359840297
3 0.7196095299 19.5815713984
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.348767146397293
@@ 1 2 -108.280889864047140
@@ 1 3 -108.202040976678717
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.5889 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0111 %
Double Excitation Contribution (+/-): 0.2723 % / 0.7166 %
||T1||/||T2|| : 10.0063
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.851996 |
| 5 5 | 1 2 | 140 | | 0.472019 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.021253 |
| 1 6 5 2 | 1 2 2 1 | 144 86 | (-) 39551 | -0.022190 |
| 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.021253 |
| 1 7 5 3 | 1 2 2 1 | 144 102 | (-) 39567 | -0.022190 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.199009
Printed all double excitations greater than 0.019888
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.4360 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4783 %
Double Excitation Contribution (+/-): 0.3130 % / 1.2087 %
||T1||/||T2|| : 8.0445
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | -0.439062 |
| 1 1 | 2 3 | 56 | | 0.462740 |
| 5 5 | 1 2 | 140 | | 0.749066 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 140 55 | (-) 9785 | -0.034142 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.198472
Printed all double excitations greater than 0.024672
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.5816 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3000 %
Double Excitation Contribution (+/-): 0.3842 % / 1.3158 %
||T1||/||T2|| : 7.6041
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.863839 |
| 5 5 | 1 2 | 140 | | -0.415585 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 2 2 3 | 140 56 | (-) 9786 | 0.029586 |
| 1 6 5 2 | 2 1 2 1 | 145 85 | (-) 39694 | -0.028042 |
| 1 6 5 2 | 2 2 2 1 | 145 86 | (-) 39695 | -0.027735 |
| 1 7 5 3 | 2 1 2 1 | 145 101 | (-) 39710 | -0.028042 |
| 1 7 5 3 | 2 2 2 1 | 145 102 | (-) 39711 | -0.027735 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9607
Printed all single excitations greater than 0.198293
Printed all double excitations greater than 0.026077
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54244
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 0.5947300508 16.1834279135
2 0.6380278309 17.3616204421
3 0.7761781376 21.1208815185
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.326920455747910
@@ 2 2 -108.283622675690225
@@ 2 3 -108.145472368914270
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1834 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4713 %
Double Excitation Contribution : 5.5287 %
||T1||/||T2|| : 4.1337
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 97 | | 0.937447 |
| 6 5 | 2 2 | 98 | | 0.222089 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.094391 |
| 5 5 2 1 | 6 21 1 2 | 54 49 | 32070 | 0.069768 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.061586 |
| 5 5 2 1 | 22 21 1 2 | 70 49 | 32086 | 0.058805 |
| 2 5 5 1 | 10 22 2 2 | 109 50 | 32239 | 0.048641 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.194393
Printed all double excitations greater than 0.047026
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3616 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2328 %
Double Excitation Contribution : 4.7672 %
||T1||/||T2|| : 4.4695
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.966378 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 19 2 2 | 25 46 | 5065 | 0.079615 |
| 6 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.045393 |
| 6 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.056706 |
| 6 1 1 5 | 12 6 3 2 | 44 149 | 43460 | 0.057453 |
| 5 1 2 5 | 11 6 1 2 | 59 149 | 43475 | 0.057570 |
| 5 1 2 5 | 12 6 1 2 | 60 149 | 43476 | 0.057520 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.195175
Printed all double excitations greater than 0.043668
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.1209 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1023 %
Double Excitation Contribution : 3.8977 %
||T1||/||T2|| : 4.9655
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 | 46 | | 0.963327 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 9 15 3 3 | 39 69 | 7655 | 0.042928 |
| 1 1 2 1 | 21 14 1 3 | 66 68 | 7570 | 0.053009 |
| 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | -0.058014 |
| 6 1 5 1 | 12 14 2 3 | 108 68 | 7612 | -0.043736 |
| 1 5 2 5 | 26 5 1 2 | 71 144 | 16087 | 0.040835 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.196064
Printed all double excitations greater than 0.039485
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108376
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 0.5074202119 13.8076063424
2 0.6265334302 17.0488418901
3 0.7659381681 20.8422377726
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.414230294626478
@@ 2 2 -108.295117076327102
@@ 2 3 -108.155712338470622
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8076 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9054 %
Double Excitation Contribution (+/-): 0.1894 % / 0.9052 %
||T1||/||T2|| : 9.5055
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 97 | | 0.917941 |
| 6 5 | 2 2 | 98 | | 0.363895 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | -0.023599 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.029671 |
| 5 5 2 1 | 22 21 1 2 | 70 49 | (-) 32086 | -0.028413 |
| 2 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | -0.023793 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.198902
Printed all double excitations greater than 0.020925
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0488 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5958 %
Double Excitation Contribution (+/-): 0.3005 % / 1.1037 %
||T1||/||T2|| : 8.3794
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.974208 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | -0.027459 |
| 6 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.029013 |
| 6 1 1 5 | 12 6 3 2 | 44 149 | (-) 43460 | -0.028440 |
| 5 1 2 5 | 11 6 1 2 | 59 149 | (-) 43475 | -0.028743 |
| 5 1 2 5 | 12 6 1 2 | 60 149 | (-) 43476 | -0.028684 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.198591
Printed all double excitations greater than 0.023700
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.8422 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7712 %
Double Excitation Contribution (+/-): 0.2922 % / 0.9366 %
||T1||/||T2|| : 8.9656
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 | 46 | | 0.962176 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 21 14 1 3 | 66 68 | (-) 7570 | -0.022385 |
| 6 1 5 1 | 13 14 1 3 | 93 68 | (-) 7597 | 0.022704 |
| 1 5 2 5 | 26 5 1 2 | 71 144 | (-) 16087 | 0.023132 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.198767
Printed all double excitations greater than 0.022170
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54244
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 0.5947300508 16.1834279135
2 0.6380278309 17.3616204421
3 0.7761781376 21.1208815185
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.326920455747896
@@ 3 2 -108.283622675690552
@@ 3 3 -108.145472368914298
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1834 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4713 %
Double Excitation Contribution : 5.5287 %
||T1||/||T2|| : 4.1337
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 97 | | 0.937447 |
| 7 5 | 2 2 | 98 | | 0.222089 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 23 1 2 | 11 51 | 32255 | 0.048641 |
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.061586 |
| 8 5 2 1 | 6 21 1 2 | 54 49 | 32070 | 0.058805 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.094391 |
| 5 5 3 1 | 14 21 1 2 | 70 49 | 32086 | 0.069768 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.194393
Printed all double excitations greater than 0.047026
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3616 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2328 %
Double Excitation Contribution : 4.7672 %
||T1||/||T2|| : 4.4695
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.966378 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 19 2 2 | 25 46 | 5065 | 0.079615 |
| 7 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.045393 |
| 7 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.057570 |
| 7 1 1 5 | 12 6 3 2 | 44 149 | 43460 | 0.057520 |
| 5 1 3 5 | 3 6 1 2 | 59 149 | 43475 | 0.056706 |
| 5 1 3 5 | 4 6 1 2 | 60 149 | 43476 | 0.057453 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.195175
Printed all double excitations greater than 0.043668
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.1209 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1023 %
Double Excitation Contribution : 3.8977 %
||T1||/||T2|| : 4.9655
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 | 54 | | 0.963327 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 27 3 3 | 31 81 | 8991 | 0.042928 |
| 1 1 3 1 | 5 26 1 3 | 58 80 | 8906 | 0.053009 |
| 7 1 5 1 | 5 26 1 3 | 85 80 | 8933 | -0.043736 |
| 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | -0.058014 |
| 1 5 3 5 | 18 5 1 2 | 71 144 | 16087 | 0.040835 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.196064
Printed all double excitations greater than 0.039485
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108376
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 0.5074202119 13.8076063424
2 0.6265334302 17.0488418901
3 0.7659381681 20.8422377726
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.414230294626478
@@ 3 2 -108.295117076327401
@@ 3 3 -108.155712338470664
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8076 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9054 %
Double Excitation Contribution (+/-): 0.1894 % / 0.9052 %
||T1||/||T2|| : 9.5055
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 97 | | 0.917941 |
| 7 5 | 2 2 | 98 | | 0.363895 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.029671 |
| 8 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | -0.028413 |
| 5 5 3 1 | 14 21 1 2 | 70 49 | (-) 32086 | -0.023599 |
| 3 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | -0.023793 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.198902
Printed all double excitations greater than 0.020925
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0488 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5958 %
Double Excitation Contribution (+/-): 0.3005 % / 1.1037 %
||T1||/||T2|| : 8.3794
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.974208 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | -0.027459 |
| 7 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.028743 |
| 7 1 1 5 | 12 6 3 2 | 44 149 | (-) 43460 | -0.028684 |
| 5 1 3 5 | 3 6 1 2 | 59 149 | (-) 43475 | -0.029013 |
| 5 1 3 5 | 4 6 1 2 | 60 149 | (-) 43476 | -0.028440 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.198591
Printed all double excitations greater than 0.023700
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.8422 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7712 %
Double Excitation Contribution (+/-): 0.2922 % / 0.9366 %
||T1||/||T2|| : 8.9656
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 | 54 | | 0.962176 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 5 26 1 3 | 58 80 | (-) 8906 | -0.022385 |
| 7 1 5 1 | 4 26 2 3 | 100 80 | (-) 8948 | 0.022704 |
| 1 5 3 5 | 18 5 1 2 | 71 144 | (-) 16087 | 0.023132 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.198767
Printed all double excitations greater than 0.022170
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 49540
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 0.7985949511 21.7308740434
2 0.8025961153 21.8397512590
3 0.9940869509 27.0504819587
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.123055555412023
@@ 4 2 -108.119054391241605
@@ 4 3 -107.927563555660655
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.7309 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2508 %
Double Excitation Contribution : 3.7492 %
||T1||/||T2|| : 5.0668
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 | 40 | | 0.689607 |
| 3 2 | 1 1 | 25 | | 0.689607 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | 0.039225 |
| 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | -0.040155 |
| 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | -0.040155 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | 0.039225 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.196215
Printed all double excitations greater than 0.038726
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.8398 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2534 %
Double Excitation Contribution : 3.7466 %
||T1||/||T2|| : 5.0686
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 | 40 | | 0.689938 |
| 3 2 | 1 1 | 25 | | -0.689938 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 32 31 | 3392 | -0.008840 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 3503 | 0.008840 |
| 4 2 2 1 | 3 1 1 2 | 48 16 | 1728 | 0.013068 |
| 4 2 2 1 | 7 1 1 2 | 52 16 | 1732 | 0.013155 |
| 4 2 2 1 | 1 1 1 3 | 46 31 | 3406 | -0.012537 |
| 4 2 2 1 | 3 1 1 3 | 48 31 | 3408 | 0.011977 |
| 1 2 3 1 | 20 1 1 2 | 73 16 | 1753 | -0.013068 |
| 1 2 3 1 | 21 1 1 2 | 74 16 | 1754 | -0.013155 |
| 1 2 3 1 | 20 1 1 3 | 73 31 | 3433 | -0.011976 |
| 7 2 5 1 | 1 1 2 2 | 97 16 | 1777 | -0.017507 |
| 7 2 5 1 | 2 1 2 2 | 98 16 | 1778 | -0.018052 |
| 7 2 5 1 | 1 1 2 3 | 97 31 | 3457 | -0.028100 |
| 7 2 5 1 | 2 1 2 3 | 98 31 | 3458 | -0.023710 |
| 3 1 1 2 | 1 1 2 1 | 16 46 | 5056 | 0.013068 |
| 3 1 1 2 | 1 1 3 1 | 31 46 | 5071 | 0.011976 |
| 3 1 1 2 | 1 2 2 1 | 16 47 | 5168 | 0.013155 |
| 3 1 1 2 | 1 9 3 1 | 31 54 | 5967 | 0.012537 |
| 3 1 1 2 | 1 11 2 1 | 16 56 | 6176 | 0.013068 |
| 3 1 1 2 | 1 11 3 1 | 31 56 | 6191 | 0.011977 |
| 3 1 1 2 | 1 15 2 1 | 16 60 | 6624 | 0.013155 |
| 4 1 2 2 | 1 1 1 1 | 46 46 | 5086 | -0.011503 |
| 4 1 2 2 | 3 9 1 1 | 48 54 | 5984 | -0.011503 |
| 4 1 2 2 | 1 11 1 1 | 46 56 | 6206 | -0.011503 |
| 1 1 3 2 | 20 9 1 1 | 73 54 | 6009 | 0.011503 |
| 7 1 5 2 | 1 9 2 1 | 97 54 | 6033 | 0.020696 |
| 7 1 5 2 | 2 9 2 1 | 98 54 | 6034 | 0.011954 |
| 3 6 1 5 | 1 1 2 2 | 16 97 | 10768 | 0.017507 |
| 3 6 1 5 | 1 1 3 2 | 31 97 | 10783 | 0.028100 |
| 3 6 1 5 | 1 2 2 2 | 16 98 | 10880 | 0.018052 |
| 3 6 1 5 | 1 2 3 2 | 31 98 | 10895 | 0.023710 |
| 4 6 2 5 | 1 1 1 2 | 46 97 | 10798 | -0.020696 |
| 4 6 2 5 | 1 2 1 2 | 46 98 | 10910 | -0.011954 |
| 4 1 1 1 | 8 13 3 2 | 24 40 | 15298 | 0.009801 |
| 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | -0.038511 |
| 4 1 1 1 | 4 5 1 3 | 4 59 | 16608 | -0.016940 |
| 4 1 1 1 | 5 5 1 3 | 5 59 | 16609 | 0.009801 |
| 4 1 1 1 | 6 5 1 3 | 6 59 | 16610 | -0.008168 |
| 4 1 1 1 | 7 5 1 3 | 7 59 | 16611 | -0.022817 |
| 4 1 1 1 | 8 5 1 3 | 8 59 | 16612 | 0.008927 |
| 4 1 1 1 | 2 6 3 3 | 18 60 | 16692 | -0.032808 |
| 4 1 1 1 | 3 6 3 3 | 19 60 | 16693 | 0.014277 |
| 4 1 1 1 | 4 6 3 3 | 20 60 | 16694 | 0.023944 |
| 4 1 1 1 | 7 6 3 3 | 23 60 | 16697 | 0.012953 |
| 3 1 2 1 | 15 13 1 2 | 39 40 | 15313 | -0.009801 |
| 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | 0.034841 |
| 3 1 2 1 | 7 5 1 3 | 31 59 | 16635 | 0.015298 |
| 3 1 2 1 | 8 5 1 3 | 32 59 | 16636 | 0.018980 |
| 3 1 2 1 | 10 5 1 3 | 34 59 | 16638 | 0.008906 |
| 2 1 3 1 | 10 4 1 3 | 49 58 | 16583 | 0.009320 |
| 2 1 3 1 | 6 5 1 3 | 45 59 | 16649 | 0.034841 |
| 2 1 3 1 | 7 5 1 3 | 46 59 | 16650 | 0.011774 |
| 2 1 3 1 | 8 5 1 3 | 47 59 | 16651 | 0.020152 |
| 4 2 1 2 | 7 14 2 1 | 15 95 | 19139 | -0.034841 |
| 4 2 1 2 | 8 14 2 1 | 16 95 | 19140 | -0.011774 |
| 4 2 1 2 | 1 14 3 1 | 17 95 | 19141 | -0.020152 |
| 4 2 1 2 | 3 15 1 1 | 3 96 | 19197 | 0.032808 |
| 4 2 1 2 | 4 15 1 1 | 4 96 | 19198 | -0.014277 |
| 4 2 1 2 | 5 15 1 1 | 5 96 | 19199 | -0.023944 |
| 4 2 1 2 | 8 15 1 1 | 8 96 | 19202 | -0.012953 |
| 3 2 2 2 | 10 13 1 1 | 34 94 | 19088 | -0.009320 |
| 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | -0.034841 |
| 3 2 2 2 | 7 14 1 1 | 31 95 | 19155 | -0.015298 |
| 3 2 2 2 | 8 14 1 1 | 32 95 | 19156 | -0.018980 |
| 3 2 2 2 | 10 14 1 1 | 34 95 | 19158 | -0.008906 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | 0.038511 |
| 8 2 5 2 | 5 13 1 1 | 59 94 | 19113 | 0.016940 |
| 8 2 5 2 | 6 13 1 1 | 60 94 | 19114 | 0.009801 |
| 8 2 5 2 | 7 13 1 1 | 61 94 | 19115 | 0.008168 |
| 8 2 5 2 | 8 13 1 1 | 62 94 | 19116 | 0.022817 |
| 8 2 5 2 | 1 13 2 1 | 63 94 | 19117 | -0.008927 |
| 3 6 5 1 | 1 1 2 2 | 100 17 | 26158 | 0.008249 |
| 3 6 5 1 | 1 2 2 2 | 100 18 | 26272 | 0.009399 |
| 3 6 5 1 | 1 1 2 3 | 100 33 | 27982 | 0.026978 |
| 3 6 5 1 | 1 2 2 3 | 100 34 | 28096 | 0.023784 |
| 3 5 5 2 | 1 9 2 1 | 100 57 | 30718 | 0.008622 |
| 7 2 1 5 | 1 1 2 2 | 17 100 | 35537 | -0.008249 |
| 7 2 1 5 | 2 1 2 2 | 18 100 | 35538 | -0.009399 |
| 7 2 1 5 | 1 1 3 2 | 33 100 | 35553 | -0.026978 |
| 7 2 1 5 | 2 1 3 2 | 34 100 | 35554 | -0.023784 |
| 8 2 2 5 | 1 1 1 2 | 49 100 | 35569 | -0.008622 |
| 3 2 5 5 | 2 1 2 2 | 101 100 | 35621 | -0.010370 |
| 3 2 5 5 | 5 1 2 2 | 104 100 | 35624 | -0.008827 |
| 3 2 5 5 | 1 2 2 2 | 100 101 | 35734 | 0.010370 |
| 3 2 5 5 | 1 5 2 2 | 100 104 | 36076 | 0.008827 |
| 8 5 1 1 | 7 5 2 3 | 15 61 | 41565 | -0.008719 |
| 8 5 1 1 | 8 5 2 3 | 16 61 | 41566 | -0.010192 |
| 7 5 2 1 | 7 5 1 3 | 31 61 | 41581 | -0.010237 |
| 7 5 2 1 | 8 5 1 3 | 32 61 | 41582 | -0.010192 |
| 8 6 1 2 | 7 15 2 1 | 15 99 | 44301 | 0.008719 |
| 8 6 1 2 | 8 15 2 1 | 16 99 | 44302 | 0.010192 |
| 4 6 5 2 | 7 14 2 1 | 71 98 | 44285 | 0.010237 |
| 4 6 5 2 | 8 14 2 1 | 72 98 | 44286 | 0.010192 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.196218
Printed all double excitations greater than 0.007742
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.0505 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2230 %
Double Excitation Contribution : 7.7770 %
||T1||/||T2|| : 3.4436
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 17 | | 0.957846 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 97 97 | 10849 | 0.066617 |
| 8 1 5 1 | 5 12 2 2 | 67 39 | 15271 | 0.061560 |
| 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | -0.121217 |
| 7 6 1 1 | 2 1 3 3 | 34 33 | 27916 | -0.062423 |
| 7 6 1 1 | 1 2 3 3 | 33 34 | 28029 | -0.062423 |
| 8 1 1 5 | 5 10 3 2 | 21 153 | 48195 | 0.058681 |
| 8 1 1 5 | 6 10 3 2 | 22 153 | 48196 | 0.056721 |
| 7 1 2 5 | 13 10 1 2 | 37 153 | 48211 | 0.058681 |
| 7 1 2 5 | 14 10 1 2 | 38 153 | 48212 | 0.056721 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.192066
Printed all double excitations greater than 0.055774
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 99010
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 0.7900390251 21.4980554518
2 0.8036063355 21.8672407476
3 0.9842750529 26.7834866335
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.131611481484612
@@ 4 2 -108.118044171091142
@@ 4 3 -107.937375453619765
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.4981 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8763 %
Double Excitation Contribution (+/-): 0.2552 % / 0.8685 %
||T1||/||T2|| : 9.3804
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 | 40 | | 0.697045 |
| 3 2 | 1 1 | 25 | | 0.697045 |
+-----------------------------------------------------------------------------+
| 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1728 | 0.005568 |
| 4 2 2 1 | 7 1 1 2 | 52 16 | (-) 1732 | 0.005941 |
| 1 2 3 1 | 20 1 1 2 | 73 16 | (-) 1753 | -0.006620 |
| 1 2 3 1 | 21 1 1 2 | 74 16 | (-) 1754 | -0.006581 |
| 1 2 3 1 | 20 1 1 3 | 73 31 | (-) 3433 | -0.005890 |
| 7 2 5 1 | 1 1 2 2 | 97 16 | (+) 1777 | 0.004407 |
| 7 2 5 1 | 1 1 2 2 | 97 16 | (-) 1777 | -0.008359 |
| 7 2 5 1 | 2 1 2 2 | 98 16 | (+) 1778 | 0.004306 |
| 7 2 5 1 | 2 1 2 2 | 98 16 | (-) 1778 | -0.008812 |
| 7 2 5 1 | 1 1 2 3 | 97 31 | (-) 3457 | -0.012856 |
| 7 2 5 1 | 2 1 2 3 | 98 31 | (-) 3458 | -0.011132 |
| 3 1 1 2 | 1 1 2 1 | 16 46 | (-) 5056 | 0.006620 |
| 3 1 1 2 | 1 1 3 1 | 31 46 | (-) 5071 | 0.005890 |
| 3 1 1 2 | 1 2 2 1 | 16 47 | (-) 5168 | 0.006581 |
| 3 1 1 2 | 1 11 2 1 | 16 56 | (-) 6176 | 0.005568 |
| 3 1 1 2 | 1 15 2 1 | 16 60 | (-) 6624 | 0.005941 |
| 4 1 2 2 | 3 9 1 1 | 48 54 | (-) 5984 | 0.005932 |
| 4 1 2 2 | 1 11 1 1 | 46 56 | (+) 6206 | 0.006709 |
| 4 1 2 2 | 1 11 1 1 | 46 56 | (-) 6206 | 0.005932 |
| 7 1 5 2 | 1 9 2 1 | 97 54 | (+) 6033 | 0.007664 |
| 7 1 5 2 | 1 9 2 1 | 97 54 | (-) 6033 | -0.010516 |
| 7 1 5 2 | 2 9 2 1 | 98 54 | (-) 6034 | -0.005704 |
| 7 1 5 2 | 1 10 2 1 | 97 55 | (+) 6145 | -0.004898 |
| 3 6 1 5 | 1 1 2 2 | 16 97 | (+) 10768 | 0.004407 |
| 3 6 1 5 | 1 1 2 2 | 16 97 | (-) 10768 | 0.008359 |
| 3 6 1 5 | 1 1 3 2 | 31 97 | (-) 10783 | 0.012856 |
| 3 6 1 5 | 1 2 2 2 | 16 98 | (+) 10880 | 0.004306 |
| 3 6 1 5 | 1 2 2 2 | 16 98 | (-) 10880 | 0.008812 |
| 3 6 1 5 | 1 2 3 2 | 31 98 | (-) 10895 | 0.011132 |
| 4 6 2 5 | 1 1 1 2 | 46 97 | (+) 10798 | 0.007664 |
| 4 6 2 5 | 1 1 1 2 | 46 97 | (-) 10798 | 0.010516 |
| 4 6 2 5 | 2 1 1 2 | 47 97 | (+) 10799 | -0.004898 |
| 4 6 2 5 | 1 2 1 2 | 46 98 | (-) 10910 | 0.005704 |
| 4 1 1 1 | 3 5 1 3 | 3 59 | (+) 16607 | 0.013139 |
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | -0.019986 |
| 4 1 1 1 | 4 5 1 3 | 4 59 | (+) 16608 | 0.007923 |
| 4 1 1 1 | 4 5 1 3 | 4 59 | (-) 16608 | -0.008476 |
| 4 1 1 1 | 5 5 1 3 | 5 59 | (-) 16609 | 0.005024 |
| 4 1 1 1 | 7 5 1 3 | 7 59 | (+) 16611 | 0.009365 |
| 4 1 1 1 | 7 5 1 3 | 7 59 | (-) 16611 | -0.011629 |
| 4 1 1 1 | 8 5 1 3 | 8 59 | (-) 16612 | 0.004546 |
| 4 1 1 1 | 2 6 3 3 | 18 60 | (+) 16692 | 0.012311 |
| 4 1 1 1 | 2 6 3 3 | 18 60 | (-) 16692 | -0.016779 |
| 4 1 1 1 | 3 6 3 3 | 19 60 | (+) 16693 | -0.005490 |
| 4 1 1 1 | 3 6 3 3 | 19 60 | (-) 16693 | 0.007420 |
| 4 1 1 1 | 4 6 3 3 | 20 60 | (+) 16694 | -0.008293 |
| 4 1 1 1 | 4 6 3 3 | 20 60 | (-) 16694 | 0.012120 |
| 4 1 1 1 | 7 6 3 3 | 23 60 | (-) 16697 | 0.006529 |
| 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | 0.016279 |
| 3 1 2 1 | 7 5 1 3 | 31 59 | (-) 16635 | 0.007968 |
| 3 1 2 1 | 8 5 1 3 | 32 59 | (-) 16636 | 0.009574 |
| 3 1 2 1 | 10 5 1 3 | 34 59 | (-) 16638 | 0.004705 |
| 2 1 3 1 | 10 4 1 3 | 49 58 | (+) 16583 | -0.006246 |
| 2 1 3 1 | 10 4 1 3 | 49 58 | (-) 16583 | 0.004757 |
| 2 1 3 1 | 6 5 1 3 | 45 59 | (-) 16649 | 0.014905 |
| 2 1 3 1 | 7 5 1 3 | 46 59 | (+) 16650 | -0.005131 |
| 2 1 3 1 | 7 5 1 3 | 46 59 | (-) 16650 | 0.005794 |
| 2 1 3 1 | 8 5 1 3 | 47 59 | (+) 16651 | -0.009357 |
| 2 1 3 1 | 8 5 1 3 | 47 59 | (-) 16651 | 0.009940 |
| 4 2 1 2 | 7 14 2 1 | 15 95 | (-) 19139 | 0.014905 |
| 4 2 1 2 | 8 14 2 1 | 16 95 | (-) 19140 | 0.005794 |
| 4 2 1 2 | 1 14 3 1 | 17 95 | (-) 19141 | 0.009940 |
| 4 2 1 2 | 3 15 1 1 | 3 96 | (+) 19197 | 0.012311 |
| 4 2 1 2 | 3 15 1 1 | 3 96 | (-) 19197 | -0.016779 |
| 4 2 1 2 | 4 15 1 1 | 4 96 | (+) 19198 | -0.005490 |
| 4 2 1 2 | 4 15 1 1 | 4 96 | (-) 19198 | 0.007420 |
| 4 2 1 2 | 5 15 1 1 | 5 96 | (+) 19199 | -0.008293 |
| 4 2 1 2 | 5 15 1 1 | 5 96 | (-) 19199 | 0.012120 |
| 4 2 1 2 | 8 15 1 1 | 8 96 | (-) 19202 | 0.006529 |
| 3 2 2 2 | 10 13 1 1 | 34 94 | (+) 19088 | -0.006246 |
| 3 2 2 2 | 10 13 1 1 | 34 94 | (-) 19088 | 0.004757 |
| 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | 0.016279 |
| 3 2 2 2 | 7 14 1 1 | 31 95 | (-) 19155 | 0.007968 |
| 3 2 2 2 | 8 14 1 1 | 32 95 | (-) 19156 | 0.009574 |
| 3 2 2 2 | 10 14 1 1 | 34 95 | (-) 19158 | 0.004705 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | (+) 19112 | 0.013139 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | -0.019986 |
| 8 2 5 2 | 5 13 1 1 | 59 94 | (+) 19113 | 0.007923 |
| 8 2 5 2 | 5 13 1 1 | 59 94 | (-) 19113 | -0.008476 |
| 8 2 5 2 | 6 13 1 1 | 60 94 | (-) 19114 | -0.005024 |
| 8 2 5 2 | 8 13 1 1 | 62 94 | (+) 19116 | 0.009365 |
| 8 2 5 2 | 8 13 1 1 | 62 94 | (-) 19116 | -0.011629 |
| 8 2 5 2 | 1 13 2 1 | 63 94 | (-) 19117 | 0.004546 |
| 2 3 3 3 | 3 1 1 1 | 42 97 | (+) 19306 | 0.005131 |
| 8 3 5 3 | 7 3 2 1 | 69 99 | (+) 19473 | 0.009357 |
| 3 6 5 1 | 1 2 2 2 | 100 18 | (-) 26272 | 0.004627 |
| 3 6 5 1 | 1 1 2 3 | 100 33 | (-) 27982 | 0.013296 |
| 3 6 5 1 | 1 2 2 3 | 100 34 | (-) 28096 | 0.011641 |
| 7 2 1 5 | 2 1 2 2 | 18 100 | (-) 35538 | -0.004627 |
| 7 2 1 5 | 1 1 3 2 | 33 100 | (-) 35553 | -0.013296 |
| 7 2 1 5 | 2 1 3 2 | 34 100 | (-) 35554 | -0.011641 |
| 3 2 5 5 | 2 1 2 2 | 101 100 | (-) 35621 | -0.005016 |
| 3 2 5 5 | 5 1 2 2 | 104 100 | (-) 35624 | -0.004329 |
| 3 2 5 5 | 1 2 2 2 | 100 101 | (-) 35734 | 0.005016 |
| 3 2 5 5 | 1 5 2 2 | 100 104 | (-) 36076 | 0.004329 |
| 8 5 1 1 | 6 3 1 3 | 6 59 | (+) 41412 | -0.004777 |
| 7 5 2 1 | 7 5 1 3 | 31 61 | (-) 41581 | -0.005566 |
| 7 5 2 1 | 8 5 1 3 | 32 61 | (-) 41582 | -0.005255 |
| 4 6 5 2 | 7 14 2 1 | 71 98 | (+) 44285 | 0.004777 |
| 4 6 5 2 | 7 14 2 1 | 71 98 | (-) 44285 | -0.005566 |
| 4 6 5 2 | 8 14 2 1 | 72 98 | (-) 44286 | -0.005255 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.198873
Printed all double excitations greater than 0.004240
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.8672 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7915 %
Double Excitation Contribution (+/-): 0.2647 % / 0.9438 %
||T1||/||T2|| : 9.0415
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 | 40 | | 0.699062 |
| 3 2 | 1 1 | 25 | | -0.699062 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 16 16 | (-) 1696 | -0.005850 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 3392 | 0.004503 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 3503 | 0.004503 |
| 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1728 | -0.005744 |
| 4 2 2 1 | 7 1 1 2 | 52 16 | (-) 1732 | -0.006110 |
| 1 2 3 1 | 20 1 1 2 | 73 16 | (-) 1753 | 0.005744 |
| 1 2 3 1 | 21 1 1 2 | 74 16 | (-) 1754 | 0.006110 |
| 7 2 5 1 | 1 1 2 2 | 97 16 | (+) 1777 | -0.004860 |
| 7 2 5 1 | 1 1 2 2 | 97 16 | (-) 1777 | 0.008924 |
| 7 2 5 1 | 2 1 2 2 | 98 16 | (+) 1778 | -0.004478 |
| 7 2 5 1 | 2 1 2 2 | 98 16 | (-) 1778 | 0.009165 |
| 7 2 5 1 | 1 1 2 3 | 97 31 | (-) 3457 | 0.013824 |
| 7 2 5 1 | 2 1 2 3 | 98 31 | (-) 3458 | 0.011968 |
| 3 1 1 2 | 1 1 2 1 | 16 46 | (-) 5056 | 0.005744 |
| 3 1 1 2 | 1 2 2 1 | 16 47 | (-) 5168 | 0.006110 |
| 3 1 1 2 | 1 11 2 1 | 16 56 | (-) 6176 | 0.005744 |
| 3 1 1 2 | 1 15 2 1 | 16 60 | (-) 6624 | 0.006110 |
| 4 1 2 2 | 1 9 1 1 | 46 54 | (-) 5982 | 0.004825 |
| 4 1 2 2 | 3 11 1 1 | 48 56 | (-) 6208 | 0.005616 |
| 4 1 2 2 | 1 12 1 1 | 46 57 | (+) 6318 | -0.004964 |
| 1 1 3 2 | 20 1 1 1 | 73 46 | (-) 5113 | -0.005616 |
| 7 1 5 2 | 1 9 2 1 | 97 54 | (+) 6033 | 0.008206 |
| 7 1 5 2 | 1 9 2 1 | 97 54 | (-) 6033 | -0.010984 |
| 7 1 5 2 | 2 9 2 1 | 98 54 | (-) 6034 | -0.006018 |
| 7 1 5 2 | 1 10 2 1 | 97 55 | (+) 6145 | -0.004929 |
| 3 6 1 5 | 1 1 2 2 | 16 97 | (+) 10768 | 0.004860 |
| 3 6 1 5 | 1 1 2 2 | 16 97 | (-) 10768 | 0.008924 |
| 3 6 1 5 | 1 1 3 2 | 31 97 | (-) 10783 | 0.013824 |
| 3 6 1 5 | 1 2 2 2 | 16 98 | (+) 10880 | 0.004478 |
| 3 6 1 5 | 1 2 2 2 | 16 98 | (-) 10880 | 0.009165 |
| 3 6 1 5 | 1 2 3 2 | 31 98 | (-) 10895 | 0.011968 |
| 4 6 2 5 | 1 1 1 2 | 46 97 | (+) 10798 | -0.008206 |
| 4 6 2 5 | 1 1 1 2 | 46 97 | (-) 10798 | -0.010984 |
| 4 6 2 5 | 2 1 1 2 | 47 97 | (+) 10799 | 0.004929 |
| 4 6 2 5 | 1 2 1 2 | 46 98 | (-) 10910 | -0.006018 |
| 4 1 1 1 | 8 13 3 2 | 24 40 | (-) 15298 | 0.005035 |
| 4 1 1 1 | 3 5 1 3 | 3 59 | (+) 16607 | -0.013036 |
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.020194 |
| 4 1 1 1 | 4 5 1 3 | 4 59 | (+) 16608 | -0.007713 |
| 4 1 1 1 | 4 5 1 3 | 4 59 | (-) 16608 | 0.008378 |
| 4 1 1 1 | 5 5 1 3 | 5 59 | (-) 16609 | -0.005035 |
| 4 1 1 1 | 7 5 1 3 | 7 59 | (+) 16611 | -0.009353 |
| 4 1 1 1 | 7 5 1 3 | 7 59 | (-) 16611 | 0.011623 |
| 4 1 1 1 | 8 5 1 3 | 8 59 | (-) 16612 | -0.004555 |
| 4 1 1 1 | 2 6 3 3 | 18 60 | (+) 16692 | -0.012191 |
| 4 1 1 1 | 2 6 3 3 | 18 60 | (-) 16692 | 0.016832 |
| 4 1 1 1 | 3 6 3 3 | 19 60 | (+) 16693 | 0.005445 |
| 4 1 1 1 | 3 6 3 3 | 19 60 | (-) 16693 | -0.007434 |
| 4 1 1 1 | 4 6 3 3 | 20 60 | (+) 16694 | 0.008234 |
| 4 1 1 1 | 4 6 3 3 | 20 60 | (-) 16694 | -0.012181 |
| 4 1 1 1 | 7 6 3 3 | 23 60 | (-) 16697 | -0.006588 |
| 3 1 2 1 | 15 13 1 2 | 39 40 | (-) 15313 | -0.005035 |
| 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | -0.018914 |
| 3 1 2 1 | 7 5 1 3 | 31 59 | (-) 16635 | -0.008141 |
| 3 1 2 1 | 8 5 1 3 | 32 59 | (-) 16636 | -0.009816 |
| 3 1 2 1 | 10 5 1 3 | 34 59 | (-) 16638 | -0.004757 |
| 2 1 3 1 | 10 4 1 3 | 49 58 | (+) 16583 | 0.006356 |
| 2 1 3 1 | 10 4 1 3 | 49 58 | (-) 16583 | -0.004751 |
| 2 1 3 1 | 6 5 1 3 | 45 59 | (-) 16649 | -0.016191 |
| 2 1 3 1 | 7 5 1 3 | 46 59 | (+) 16650 | 0.005313 |
| 2 1 3 1 | 7 5 1 3 | 46 59 | (-) 16650 | -0.005630 |
| 2 1 3 1 | 8 5 1 3 | 47 59 | (+) 16651 | 0.010524 |
| 2 1 3 1 | 8 5 1 3 | 47 59 | (-) 16651 | -0.010052 |
| 4 2 1 2 | 7 14 2 1 | 15 95 | (-) 19139 | 0.016191 |
| 4 2 1 2 | 8 14 2 1 | 16 95 | (-) 19140 | 0.005630 |
| 4 2 1 2 | 1 14 3 1 | 17 95 | (-) 19141 | 0.010052 |
| 4 2 1 2 | 3 15 1 1 | 3 96 | (+) 19197 | 0.012191 |
| 4 2 1 2 | 3 15 1 1 | 3 96 | (-) 19197 | -0.016832 |
| 4 2 1 2 | 4 15 1 1 | 4 96 | (+) 19198 | -0.005445 |
| 4 2 1 2 | 4 15 1 1 | 4 96 | (-) 19198 | 0.007434 |
| 4 2 1 2 | 5 15 1 1 | 5 96 | (+) 19199 | -0.008234 |
| 4 2 1 2 | 5 15 1 1 | 5 96 | (-) 19199 | 0.012181 |
| 4 2 1 2 | 8 15 1 1 | 8 96 | (-) 19202 | 0.006588 |
| 3 2 2 2 | 10 13 1 1 | 34 94 | (+) 19088 | -0.006356 |
| 3 2 2 2 | 10 13 1 1 | 34 94 | (-) 19088 | 0.004751 |
| 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | 0.018914 |
| 3 2 2 2 | 7 14 1 1 | 31 95 | (-) 19155 | 0.008141 |
| 3 2 2 2 | 8 14 1 1 | 32 95 | (-) 19156 | 0.009816 |
| 3 2 2 2 | 10 14 1 1 | 34 95 | (-) 19158 | 0.004757 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | (+) 19112 | 0.013036 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | -0.020194 |
| 8 2 5 2 | 5 13 1 1 | 59 94 | (+) 19113 | 0.007713 |
| 8 2 5 2 | 5 13 1 1 | 59 94 | (-) 19113 | -0.008378 |
| 8 2 5 2 | 6 13 1 1 | 60 94 | (-) 19114 | -0.005035 |
| 8 2 5 2 | 8 13 1 1 | 62 94 | (+) 19116 | 0.009353 |
| 8 2 5 2 | 8 13 1 1 | 62 94 | (-) 19116 | -0.011623 |
| 8 2 5 2 | 1 13 2 1 | 63 94 | (-) 19117 | 0.004555 |
| 2 3 3 3 | 3 1 1 1 | 42 97 | (+) 19306 | 0.005313 |
| 8 3 5 3 | 7 3 2 1 | 69 99 | (+) 19473 | 0.010524 |
| 3 6 5 1 | 1 2 2 2 | 100 18 | (-) 26272 | 0.004553 |
| 3 6 5 1 | 1 1 2 3 | 100 33 | (-) 27982 | 0.013217 |
| 3 6 5 1 | 1 2 2 3 | 100 34 | (-) 28096 | 0.011943 |
| 7 2 1 5 | 2 1 2 2 | 18 100 | (-) 35538 | 0.004553 |
| 7 2 1 5 | 1 1 3 2 | 33 100 | (-) 35553 | 0.013217 |
| 7 2 1 5 | 2 1 3 2 | 34 100 | (-) 35554 | 0.011943 |
| 3 2 5 5 | 2 1 2 2 | 101 100 | (-) 35621 | 0.005034 |
| 3 2 5 5 | 5 1 2 2 | 104 100 | (-) 35624 | 0.004464 |
| 3 2 5 5 | 1 2 2 2 | 100 101 | (-) 35734 | 0.005034 |
| 3 2 5 5 | 1 5 2 2 | 100 104 | (-) 36076 | 0.004464 |
| 8 5 1 1 | 6 3 1 3 | 6 59 | (+) 41412 | 0.005527 |
| 7 5 2 1 | 7 5 1 3 | 31 61 | (-) 41581 | 0.005911 |
| 7 5 2 1 | 8 5 1 3 | 32 61 | (-) 41582 | 0.006660 |
| 4 6 5 2 | 7 14 2 1 | 71 98 | (+) 44285 | 0.005527 |
| 4 6 5 2 | 7 14 2 1 | 71 98 | (-) 44285 | -0.005911 |
| 4 6 5 2 | 8 14 2 1 | 72 98 | (-) 44286 | -0.006660 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.198788
Printed all double excitations greater than 0.004397
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.7835 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5987 %
Double Excitation Contribution (+/-): 0.2555 % / 1.1458 %
||T1||/||T2|| : 8.3881
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 17 | | 0.985782 |
+-----------------------------------------------------------------------------+
| 8 1 5 1 | 5 12 2 2 | 67 39 | (-) 15271 | -0.024046 |
| 8 1 1 5 | 5 10 3 2 | 21 153 | (-) 48195 | -0.029773 |
| 8 1 1 5 | 6 10 3 2 | 22 153 | (-) 48196 | -0.029171 |
| 7 1 2 5 | 13 10 1 2 | 37 153 | (-) 48211 | -0.029773 |
| 7 1 2 5 | 14 10 1 2 | 38 153 | (-) 48212 | -0.029171 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.198594
Printed all double excitations greater than 0.023676
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 59136
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6154956839 16.7484895338
2 0.6461559511 17.5827978436
3 0.7428888076 20.2150327682
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.306154822658698
@@ 5 2 -108.275494555495953
@@ 5 3 -108.178761698969438
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.7485 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3329 %
Double Excitation Contribution : 4.6671 %
||T1||/||T2|| : 4.5196
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 144 | | 0.582714 |
| 5 1 | 1 3 | 57 | | 0.734186 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | 0.068692 |
| 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.059941 |
| 5 5 1 5 | 23 3 2 2 | 51 142 | 24021 | 0.057662 |
| 1 5 5 5 | 20 2 1 2 | 136 141 | 23936 | 0.063983 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9457
Printed all single excitations greater than 0.195277
Printed all double excitations greater than 0.043207
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5828 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3706 %
Double Excitation Contribution : 5.6294 %
||T1||/||T2|| : 4.0944
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 144 | | 0.719093 |
| 1 5 | 2 2 | 145 | | -0.259803 |
| 5 1 | 1 3 | 57 | | -0.577233 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 27 2 1 1 | 143 83 | 14083 | 0.051515 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | 14250 | 0.053071 |
| 6 3 2 3 | 11 3 1 1 | 95 99 | 16755 | 0.051515 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | 16922 | 0.053071 |
| 1 5 5 5 | 20 2 1 2 | 136 141 | 23936 | 0.074665 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.194289
Printed all double excitations greater than 0.047453
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.2150 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7403 %
Double Excitation Contribution : 5.2597 %
||T1||/||T2|| : 4.2441
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 2 2 | 145 | | 0.920286 |
| 5 1 | 1 3 | 57 | | -0.209192 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 1 2 2 1 | 144 83 | 14084 | 0.060548 |
| 1 2 5 2 | 25 3 1 1 | 141 84 | 14251 | 0.058206 |
| 6 3 2 3 | 12 3 1 1 | 96 99 | 16756 | 0.060548 |
| 6 3 2 3 | 9 4 1 1 | 93 100 | 16923 | 0.058206 |
| 5 5 1 5 | 20 4 2 2 | 48 143 | 24188 | 0.067548 |
| 1 5 5 5 | 21 2 1 2 | 137 141 | 23937 | 0.048934 |
| 1 5 5 5 | 17 3 1 2 | 133 142 | 24103 | 0.058831 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9567
Printed all single excitations greater than 0.194669
Printed all double excitations greater than 0.045868
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 118102
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5748852908 15.6434245257
2 0.6127331259 16.6733165074
3 0.6422147855 17.4755532732
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.346765215705588
@@ 5 2 -108.308917380631883
@@ 5 3 -108.279435721060807
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6434 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1495 %
Double Excitation Contribution (+/-): 0.1712 % / 0.6792 %
||T1||/||T2|| : 10.7973
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 144 | | 0.652481 |
| 5 1 | 1 3 | 57 | | 0.634451 |
| 6 2 | 1 1 | 85 | | 0.201323 |
| 7 3 | 1 1 | 101 | | 0.201323 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 2 2 3 | 33 56 | (-) 9383 | 0.004219 |
| 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | -0.013950 |
| 5 1 1 1 | 2 2 3 3 | 58 56 | (-) 9408 | -0.003940 |
| 5 1 1 1 | 5 2 3 3 | 61 56 | (-) 9411 | -0.012061 |
| 5 1 1 1 | 6 2 3 3 | 62 56 | (-) 9412 | 0.003796 |
| 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | 0.012787 |
| 5 1 1 1 | 17 6 2 3 | 45 60 | (-) 10075 | -0.007518 |
| 5 1 1 1 | 11 8 2 3 | 39 62 | (-) 10409 | -0.005331 |
| 6 1 2 1 | 2 2 1 3 | 86 56 | (-) 9436 | 0.008235 |
| 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | 0.012787 |
| 7 1 3 1 | 1 2 1 3 | 101 56 | (-) 9451 | 0.008235 |
| 1 1 5 1 | 26 2 1 3 | 142 56 | (-) 9492 | -0.009949 |
| 1 1 5 1 | 27 2 1 3 | 143 56 | (-) 9493 | 0.007803 |
| 1 1 5 1 | 1 2 2 3 | 144 56 | (+) 9494 | -0.006793 |
| 1 1 5 1 | 1 2 2 3 | 144 56 | (-) 9494 | 0.009223 |
| 1 1 5 1 | 3 2 2 3 | 146 56 | (-) 9496 | 0.008695 |
| 1 1 5 1 | 4 2 2 3 | 147 56 | (+) 9497 | -0.004426 |
| 1 1 5 1 | 5 2 2 3 | 148 56 | (-) 9498 | 0.005786 |
| 1 1 5 1 | 23 3 1 3 | 139 57 | (-) 9659 | -0.004412 |
| 1 1 5 1 | 14 6 1 3 | 130 60 | (-) 10160 | -0.007114 |
| 1 1 5 1 | 8 8 1 3 | 124 62 | (-) 10494 | -0.005075 |
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.011003 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.014740 |
| 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | 0.005886 |
| 5 2 1 2 | 21 6 2 1 | 49 87 | (-) 14669 | -0.004153 |
| 7 2 3 2 | 16 2 1 1 | 116 83 | (-) 14056 | 0.004762 |
| 7 2 3 2 | 13 3 1 1 | 113 84 | (-) 14223 | 0.005979 |
| 1 2 5 2 | 27 2 1 1 | 143 83 | (+) 14083 | 0.008257 |
| 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | 0.012617 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | 0.006394 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | 0.016123 |
| 1 2 5 2 | 21 4 1 1 | 137 85 | (-) 14417 | 0.005860 |
| 1 2 5 2 | 18 5 1 1 | 134 86 | (-) 14584 | -0.004627 |
| 5 3 1 3 | 12 3 3 1 | 68 99 | (-) 16728 | 0.004762 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.011003 |
| 5 3 1 3 | 9 4 3 1 | 65 100 | (-) 16895 | 0.005979 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.014740 |
| 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | 0.005886 |
| 5 3 1 3 | 1 7 1 1 | 1 103 | (-) 17341 | -0.004153 |
| 6 3 2 3 | 11 3 1 1 | 95 99 | (+) 16755 | 0.008257 |
| 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | 0.012617 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | 0.006394 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | 0.016123 |
| 6 3 2 3 | 5 5 1 1 | 89 101 | (-) 17089 | 0.005860 |
| 6 3 2 3 | 2 6 1 1 | 86 102 | (-) 17256 | -0.004627 |
| 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | 0.011756 |
| 5 5 1 5 | 10 3 1 2 | 10 142 | (-) 23980 | 0.007888 |
| 5 5 1 5 | 24 3 2 2 | 52 142 | (-) 24022 | 0.007461 |
| 5 5 1 5 | 25 3 2 2 | 53 142 | (-) 24023 | 0.005516 |
| 5 5 1 5 | 27 3 2 2 | 55 142 | (-) 24025 | 0.009118 |
| 5 5 1 5 | 1 3 3 2 | 57 142 | (-) 24027 | 0.005073 |
| 5 5 1 5 | 20 4 2 2 | 48 143 | (-) 24188 | -0.003807 |
| 5 5 1 5 | 14 6 2 2 | 42 145 | (-) 24522 | -0.005856 |
| 5 5 1 5 | 11 7 2 2 | 39 146 | (-) 24689 | 0.006902 |
| 7 5 3 5 | 15 9 1 2 | 115 148 | (-) 25105 | -0.004335 |
| 1 5 5 5 | 20 2 1 2 | 136 141 | (-) 23936 | -0.008184 |
| 1 5 5 5 | 24 2 1 2 | 140 141 | (-) 23940 | -0.009576 |
| 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | 0.011756 |
| 1 5 5 5 | 22 2 2 2 | 165 141 | (-) 23965 | 0.007888 |
| 1 5 5 5 | 17 3 1 2 | 133 142 | (-) 24103 | -0.004049 |
| 1 5 5 5 | 11 5 1 2 | 127 144 | (-) 24437 | -0.006254 |
| 1 5 5 5 | 8 6 1 2 | 124 145 | (+) 24604 | -0.004145 |
| 1 5 5 5 | 8 6 1 2 | 124 145 | (-) 24604 | 0.006196 |
| 6 2 1 1 | 15 4 2 3 | 31 34 | (-) 32183 | 0.004362 |
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.010670 |
| 2 2 5 1 | 10 3 1 3 | 94 33 | (-) 32132 | 0.008239 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (+) 33863 | -0.005839 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.009135 |
| 6 1 1 2 | 2 4 1 1 | 2 49 | (+) 33864 | -0.006304 |
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.008137 |
| 5 1 2 2 | 1 3 1 1 | 49 48 | (+) 33797 | 0.011856 |
| 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | 0.004324 |
| 5 1 2 2 | 3 3 1 1 | 51 48 | (+) 33799 | 0.006877 |
| 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | -0.007197 |
| 6 6 1 5 | 14 3 1 2 | 14 99 | (-) 39576 | -0.004852 |
| 5 6 2 5 | 28 2 1 2 | 76 98 | (+) 39524 | 0.007625 |
| 5 6 2 5 | 24 4 1 2 | 72 100 | (+) 39748 | 0.004852 |
| 8 6 3 5 | 2 2 1 2 | 78 98 | (-) 39526 | 0.004428 |
| 2 6 5 5 | 4 2 2 2 | 103 98 | (-) 39551 | -0.004428 |
| 7 3 1 1 | 15 4 2 3 | 31 34 | (-) 44951 | 0.004362 |
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.010670 |
| 3 3 5 1 | 3 3 2 3 | 102 33 | (-) 44908 | 0.008239 |
| 7 1 1 3 | 1 3 3 1 | 33 56 | (+) 47461 | 0.011856 |
| 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | 0.004324 |
| 7 1 1 3 | 3 3 3 1 | 35 56 | (+) 47463 | 0.006877 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (+) 47527 | -0.005839 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.009135 |
| 3 1 5 3 | 1 3 2 1 | 100 56 | (+) 47528 | -0.006304 |
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.008137 |
| 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | -0.007197 |
| 7 7 1 5 | 14 3 1 2 | 14 99 | (-) 52344 | -0.004852 |
| 5 7 3 5 | 20 2 1 2 | 76 98 | (-) 52292 | -0.004428 |
| 5 7 3 5 | 28 2 1 2 | 84 98 | (+) 52300 | 0.007625 |
| 5 7 3 5 | 24 4 1 2 | 80 100 | (+) 52524 | 0.004852 |
| 3 7 5 5 | 2 2 1 2 | 86 98 | (-) 52302 | -0.004428 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9568
Printed all single excitations greater than 0.199148
Printed all double excitations greater than 0.003689
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6733 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2440 %
Double Excitation Contribution (+/-): 0.1805 % / 0.5756 %
||T1||/||T2|| : 11.4574
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 57 | | 0.333626 |
| 6 2 | 1 1 | 85 | | -0.584681 |
| 6 2 | 2 1 | 86 | | -0.278314 |
| 7 3 | 1 1 | 101 | | -0.584681 |
| 7 3 | 2 1 | 102 | | -0.278314 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | -0.009181 |
| 5 1 1 1 | 5 2 3 3 | 61 56 | (-) 9411 | -0.006778 |
| 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | 0.004670 |
| 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | 0.004670 |
| 1 1 5 1 | 26 2 1 3 | 142 56 | (-) 9492 | -0.006119 |
| 1 1 5 1 | 27 2 1 3 | 143 56 | (-) 9493 | 0.004200 |
| 1 1 5 1 | 1 2 2 3 | 144 56 | (+) 9494 | -0.004355 |
| 1 1 5 1 | 1 2 2 3 | 144 56 | (-) 9494 | 0.005311 |
| 1 1 5 1 | 3 2 2 3 | 146 56 | (-) 9496 | 0.004399 |
| 1 1 5 1 | 14 6 1 3 | 130 60 | (-) 10160 | -0.004180 |
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.007293 |
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.007564 |
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.006048 |
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.014417 |
| 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | -0.006216 |
| 5 2 1 2 | 7 3 3 1 | 63 84 | (-) 14173 | -0.004244 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.005561 |
| 1 2 5 2 | 3 2 1 1 | 119 83 | (+) 14059 | 0.003700 |
| 1 2 5 2 | 27 2 1 1 | 143 83 | (+) 14083 | -0.004645 |
| 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | 0.007961 |
| 1 2 5 2 | 1 2 2 1 | 144 83 | (+) 14084 | -0.005305 |
| 1 2 5 2 | 1 2 2 1 | 144 83 | (-) 14084 | 0.005478 |
| 1 2 5 2 | 3 2 2 1 | 146 83 | (-) 14086 | 0.004710 |
| 1 2 5 2 | 4 2 2 1 | 147 83 | (+) 14087 | -0.004866 |
| 1 2 5 2 | 4 2 2 1 | 147 83 | (-) 14087 | 0.004368 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.010058 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | 0.003689 |
| 5 3 1 3 | 15 3 3 1 | 71 99 | (+) 16731 | 0.003700 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.014417 |
| 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | -0.006216 |
| 5 3 1 3 | 15 4 1 1 | 15 100 | (-) 16845 | -0.004244 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.005561 |
| 6 3 2 3 | 11 3 1 1 | 95 99 | (+) 16755 | -0.004645 |
| 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | 0.007961 |
| 6 3 2 3 | 12 3 1 1 | 96 99 | (+) 16756 | -0.005305 |
| 6 3 2 3 | 12 3 1 1 | 96 99 | (-) 16756 | 0.005478 |
| 6 3 2 3 | 14 3 1 1 | 98 99 | (-) 16758 | 0.004710 |
| 6 3 2 3 | 15 3 1 1 | 99 99 | (+) 16759 | -0.004866 |
| 6 3 2 3 | 15 3 1 1 | 99 99 | (-) 16759 | 0.004368 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | 0.003689 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.006778 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | -0.007564 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.006941 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.006048 |
| 1 3 5 3 | 10 3 1 1 | 126 99 | (+) 16786 | 0.004362 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.010058 |
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.007293 |
| 1 3 5 3 | 4 4 1 1 | 120 100 | (+) 16950 | 0.003503 |
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.006545 |
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | -0.005744 |
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | 0.006545 |
| 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | 0.005743 |
| 6 2 1 1 | 14 3 1 2 | 14 18 | (-) 30342 | -0.003963 |
| 6 2 1 1 | 7 3 3 2 | 39 18 | (-) 30367 | 0.003963 |
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | 0.006681 |
| 6 2 1 1 | 2 3 3 3 | 34 33 | (-) 32072 | 0.004491 |
| 6 2 1 1 | 7 4 1 3 | 7 34 | (-) 32159 | 0.005568 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | 0.004008 |
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.005645 |
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.006574 |
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.006682 |
| 2 2 5 1 | 10 3 1 3 | 94 33 | (-) 32132 | 0.006171 |
| 2 2 5 1 | 12 3 1 3 | 96 33 | (-) 32134 | -0.005568 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.009992 |
| 6 1 1 2 | 2 4 1 1 | 2 49 | (+) 33864 | -0.006692 |
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.009543 |
| 5 1 2 2 | 1 3 1 1 | 49 48 | (+) 33797 | 0.007239 |
| 5 1 2 2 | 3 3 1 1 | 51 48 | (+) 33799 | 0.004597 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | -0.005117 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | 0.005874 |
| 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | 0.004950 |
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.006654 |
| 2 1 5 2 | 11 6 2 1 | 110 51 | (-) 34200 | 0.004909 |
| 2 1 5 2 | 6 8 2 1 | 105 53 | (-) 34423 | 0.003930 |
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.004530 |
| 2 1 5 2 | 3 10 2 1 | 102 55 | (-) 34648 | 0.003740 |
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | 0.004956 |
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.006652 |
| 5 4 2 3 | 12 4 1 1 | 60 76 | (-) 37000 | 0.004908 |
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | -0.004532 |
| 5 4 2 3 | 10 5 1 1 | 58 77 | (-) 37112 | -0.003741 |
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | 0.006545 |
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | 0.005743 |
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.006545 |
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | 0.005744 |
| 7 3 1 1 | 12 3 1 2 | 12 18 | (-) 43108 | 0.003963 |
| 7 3 1 1 | 6 3 2 2 | 22 18 | (-) 43118 | 0.003963 |
| 7 3 1 1 | 2 3 3 3 | 34 33 | (-) 44840 | 0.004491 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | 0.004008 |
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.005645 |
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | 0.006681 |
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.006574 |
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.006682 |
| 3 3 5 1 | 10 3 1 3 | 94 33 | (-) 44900 | 0.005568 |
| 3 3 5 1 | 3 3 2 3 | 102 33 | (-) 44908 | 0.006171 |
| 3 3 5 1 | 5 3 2 3 | 104 33 | (-) 44910 | 0.005568 |
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.006652 |
| 7 4 1 2 | 2 4 1 1 | 2 49 | (-) 46632 | 0.004908 |
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | -0.004532 |
| 3 4 5 2 | 15 4 2 1 | 114 49 | (-) 46744 | -0.003741 |
| 7 1 1 3 | 1 3 3 1 | 33 56 | (+) 47461 | 0.007239 |
| 7 1 1 3 | 3 3 3 1 | 35 56 | (+) 47463 | 0.004597 |
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.004957 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.009992 |
| 3 1 5 3 | 1 3 2 1 | 100 56 | (+) 47528 | -0.006692 |
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.009543 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | -0.005117 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.005874 |
| 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | 0.004950 |
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.006654 |
| 3 1 5 3 | 10 6 1 1 | 94 59 | (-) 47864 | -0.004909 |
| 3 1 5 3 | 5 8 1 1 | 89 61 | (-) 48087 | 0.003930 |
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.004530 |
| 3 1 5 3 | 2 10 1 1 | 86 63 | (-) 48312 | -0.003740 |
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | -0.006778 |
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.006941 |
| 8 2 1 3 | 5 1 3 1 | 21 40 | (+) 56755 | -0.004362 |
| 8 2 1 3 | 8 2 2 1 | 16 41 | (+) 56822 | -0.003503 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.199243
Printed all double excitations greater than 0.003478
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.4756 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3334 %
Double Excitation Contribution (+/-): 0.3372 % / 1.3294 %
||T1||/||T2|| : 7.6814
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 144 | | 0.706449 |
| 1 5 | 2 2 | 145 | | -0.312369 |
| 5 1 | 1 3 | 57 | | -0.600810 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | 0.028257 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | 0.025895 |
| 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | 0.028257 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | 0.025895 |
| 5 5 1 5 | 23 3 2 2 | 51 142 | (-) 24021 | -0.027549 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.198326
Printed all double excitations greater than 0.025819
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54236
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5409658263 14.7204289452
2 0.6569137961 17.8755336975
3 0.8088499549 22.0099268907
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.380684680199394
@@ 6 2 -108.264736710482381
@@ 6 3 -108.112800551656733
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7204 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0926 %
Double Excitation Contribution : 4.9074 %
||T1||/||T2|| : 4.4020
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 33 | | 0.922284 |
| 6 1 | 2 3 | 34 | | 0.284073 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.054381 |
| 5 1 1 2 | 19 23 1 1 | 19 68 | 11409 | 0.052946 |
| 6 1 2 2 | 13 12 1 1 | 97 57 | 9617 | 0.064182 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.084217 |
| 1 1 5 2 | 13 11 2 1 | 156 56 | 9506 | 0.045733 |
| 1 6 5 5 | 17 15 1 1 | 133 95 | 16113 | 0.048259 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.195031
Printed all double excitations greater than 0.044305
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.8755 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1689 %
Double Excitation Contribution : 4.8311 %
||T1||/||T2|| : 4.4384
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 100 | | 0.962101 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 3 12 2 1 | 31 57 | 9551 | 0.058190 |
| 5 1 1 2 | 11 22 1 1 | 11 67 | 11231 | 0.059036 |
| 6 1 2 2 | 5 11 1 1 | 89 56 | 9439 | 0.058050 |
| 1 1 5 2 | 7 22 1 1 | 123 67 | 11343 | 0.058573 |
| 5 6 1 5 | 11 15 3 1 | 67 95 | 16047 | 0.051761 |
| 6 5 1 5 | 13 8 2 2 | 29 147 | 35713 | 0.046720 |
| 5 5 2 5 | 10 7 1 2 | 58 146 | 35628 | 0.063056 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.195109
Printed all double excitations greater than 0.043959
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.0099 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8490 %
Double Excitation Contribution : 4.1510 %
||T1||/||T2|| : 4.8053
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 49 | | 0.968981 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.041403 |
| 6 1 1 1 | 4 18 1 3 | 4 72 | 27138 | -0.052417 |
| 6 1 1 1 | 3 18 2 3 | 19 72 | 27153 | -0.044612 |
| 5 1 2 1 | 14 18 1 3 | 62 72 | 27196 | 0.063775 |
| 5 1 2 1 | 16 18 1 3 | 64 72 | 27198 | -0.044969 |
| 2 1 5 1 | 7 17 1 3 | 91 71 | 27111 | 0.053282 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.195805
Printed all double excitations greater than 0.040748
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108358
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4903745456 13.3437701669
2 0.6506489065 17.7050573807
3 0.8019584358 21.8223991158
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.431275960955389
@@ 6 2 -108.271001600042439
@@ 6 3 -108.119692070790904
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3438 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9291 %
Double Excitation Contribution (+/-): 0.2144 % / 0.8565 %
||T1||/||T2|| : 9.6113
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 33 | | 0.918941 |
| 6 1 | 2 3 | 34 | | 0.364880 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.028844 |
| 5 1 1 2 | 19 23 1 1 | 19 68 | (-) 11409 | 0.027713 |
| 6 1 2 2 | 13 12 1 1 | 97 57 | (-) 9617 | 0.022541 |
| 1 6 5 5 | 17 15 1 1 | 133 95 | (-) 16113 | 0.020848 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.198926
Printed all double excitations greater than 0.020697
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.7051 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6011 %
Double Excitation Contribution (+/-): 0.2226 % / 1.1763 %
||T1||/||T2|| : 8.3954
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 100 | | 0.977976 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 3 12 2 1 | 31 57 | (-) 9551 | 0.029375 |
| 5 1 1 2 | 11 22 1 1 | 11 67 | (-) 11231 | 0.029680 |
| 6 1 2 2 | 5 11 1 1 | 89 56 | (-) 9439 | 0.029988 |
| 1 1 5 2 | 7 22 1 1 | 123 67 | (-) 11343 | 0.029533 |
| 5 5 2 5 | 10 7 1 2 | 58 146 | (-) 35628 | -0.036447 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.198596
Printed all double excitations greater than 0.023655
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.8224 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6892 %
Double Excitation Contribution (+/-): 0.3138 % / 0.9970 %
||T1||/||T2|| : 8.6770
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 49 | | 0.965849 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 12 22 1 2 | 12 49 | (-) 24524 | 0.024664 |
| 6 1 1 1 | 4 18 1 3 | 4 72 | (-) 27138 | 0.026257 |
| 5 1 2 1 | 14 18 1 3 | 62 72 | (-) 27196 | -0.023642 |
| 2 1 5 1 | 7 17 1 3 | 91 71 | (-) 27111 | -0.027406 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.198685
Printed all double excitations greater than 0.022898
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54236
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5409658263 14.7204289452
2 0.6569137961 17.8755336975
3 0.8088499549 22.0099268907
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.380684680199394
@@ 7 2 -108.264736710482680
@@ 7 3 -108.112800551656619
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7204 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0926 %
Double Excitation Contribution : 4.9074 %
||T1||/||T2|| : 4.4020
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 33 | | 0.922284 |
| 7 1 | 2 3 | 34 | | 0.284073 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.084217 |
| 5 1 1 3 | 22 14 3 1 | 78 67 | 11298 | 0.045733 |
| 5 1 1 3 | 19 15 1 1 | 19 68 | 11409 | 0.064182 |
| 6 1 2 3 | 13 4 1 1 | 97 57 | 9617 | 0.052946 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.054381 |
| 1 7 5 5 | 17 15 1 1 | 133 95 | 16113 | 0.048259 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.195031
Printed all double excitations greater than 0.044305
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.8755 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1689 %
Double Excitation Contribution : 4.8311 %
||T1||/||T2|| : 4.4384
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 100 | | 0.962101 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 4 2 1 | 31 57 | 9551 | 0.058573 |
| 5 1 1 3 | 11 14 1 1 | 11 67 | 11231 | 0.058050 |
| 6 1 2 3 | 5 3 1 1 | 89 56 | 9439 | 0.059036 |
| 1 1 5 3 | 7 14 1 1 | 123 67 | 11343 | 0.058190 |
| 5 7 1 5 | 11 15 3 1 | 67 95 | 16047 | 0.051761 |
| 7 5 1 5 | 13 8 2 2 | 29 147 | 43693 | 0.046720 |
| 5 5 3 5 | 2 7 1 2 | 58 146 | 43608 | 0.063056 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.195109
Printed all double excitations greater than 0.043959
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.0099 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8490 %
Double Excitation Contribution : 4.1510 %
||T1||/||T2|| : 4.8053
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 57 | | 0.968981 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.041403 |
| 7 2 1 2 | 14 3 2 1 | 30 84 | 36512 | 0.063775 |
| 7 2 1 2 | 16 3 2 1 | 32 84 | 36514 | -0.044969 |
| 5 2 3 2 | 3 2 1 1 | 59 83 | 36427 | 0.053282 |
| 3 2 5 2 | 2 2 1 1 | 86 83 | 36454 | -0.044612 |
| 3 2 5 2 | 2 2 2 1 | 101 83 | 36469 | -0.052417 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.195805
Printed all double excitations greater than 0.040748
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108358
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4903745456 13.3437701669
2 0.6506489065 17.7050573807
3 0.8019584358 21.8223991158
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.431275960955389
@@ 7 2 -108.271001600042737
@@ 7 3 -108.119692070790919
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3438 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9291 %
Double Excitation Contribution (+/-): 0.2144 % / 0.8565 %
||T1||/||T2|| : 9.6113
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 33 | | 0.918941 |
| 7 1 | 2 3 | 34 | | 0.364880 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 19 15 1 1 | 19 68 | (-) 11409 | 0.022541 |
| 6 1 2 3 | 13 4 1 1 | 97 57 | (-) 9617 | 0.027713 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.028844 |
| 1 7 5 5 | 17 15 1 1 | 133 95 | (-) 16113 | 0.020848 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.198926
Printed all double excitations greater than 0.020697
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.7051 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6011 %
Double Excitation Contribution (+/-): 0.2226 % / 1.1763 %
||T1||/||T2|| : 8.3954
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 100 | | 0.977976 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 4 2 1 | 31 57 | (-) 9551 | 0.029533 |
| 5 1 1 3 | 11 14 1 1 | 11 67 | (-) 11231 | 0.029988 |
| 6 1 2 3 | 5 3 1 1 | 89 56 | (-) 9439 | 0.029680 |
| 1 1 5 3 | 7 14 1 1 | 123 67 | (-) 11343 | 0.029375 |
| 5 5 3 5 | 2 7 1 2 | 58 146 | (-) 43608 | -0.036447 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.198596
Printed all double excitations greater than 0.023655
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.8224 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6892 %
Double Excitation Contribution (+/-): 0.3138 % / 0.9970 %
||T1||/||T2|| : 8.6770
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 57 | | 0.965849 |
+-----------------------------------------------------------------------------+
| 7 1 1 1 | 12 22 1 2 | 12 49 | (-) 32504 | 0.024664 |
| 7 2 1 2 | 14 3 2 1 | 30 84 | (-) 36512 | -0.023642 |
| 5 2 3 2 | 3 2 1 1 | 59 83 | (-) 36427 | -0.027406 |
| 3 2 5 2 | 2 2 2 1 | 101 83 | (-) 36469 | 0.026257 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.198685
Printed all double excitations greater than 0.022898
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 49532
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6765716490 18.4104510858
2 0.6833642366 18.5952867961
3 1.0146803559 27.6108570146
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.245078857573588
@@ 8 2 -108.238286269995527
@@ 8 3 -107.906970150651091
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.4105 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4344 %
Double Excitation Contribution : 2.5656 %
||T1||/||T2|| : 6.1626
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | 0.646558 |
| 6 3 | 2 1 | 42 | | 0.257895 |
| 7 2 | 1 1 | 25 | | -0.646558 |
| 7 2 | 2 1 | 26 | | -0.257895 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | -0.006509 |
| 5 3 1 2 | 13 12 2 1 | 41 36 | 5991 | -0.009225 |
| 5 3 1 2 | 16 12 2 1 | 44 36 | 5994 | -0.006724 |
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | 0.007756 |
| 7 3 3 2 | 10 11 1 1 | 110 35 | 5890 | 0.008126 |
| 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | 0.011056 |
| 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | 0.008787 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | -0.011595 |
| 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | 0.008787 |
| 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | -0.006641 |
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | -0.009330 |
| 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | 0.007073 |
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | -0.007756 |
| 5 2 1 3 | 12 3 2 1 | 40 42 | 7010 | -0.008126 |
| 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | -0.011056 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | 0.011595 |
| 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | -0.008787 |
| 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | 0.006641 |
| 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | -0.008787 |
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | 0.009330 |
| 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | -0.007073 |
| 1 2 5 3 | 10 3 1 1 | 126 42 | 7096 | 0.009225 |
| 1 2 5 3 | 13 3 1 1 | 129 42 | 7099 | 0.006724 |
| 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | 0.006509 |
| 6 3 1 1 | 3 2 1 2 | 3 17 | 13727 | 0.006596 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | 0.014310 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | 0.012826 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | 0.014310 |
| 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | 0.012827 |
| 6 3 1 1 | 12 3 1 2 | 12 18 | 13850 | 0.007727 |
| 6 3 1 1 | 6 3 2 2 | 22 18 | 13860 | 0.007727 |
| 6 3 1 1 | 2 3 3 3 | 34 33 | 15582 | 0.011223 |
| 6 3 1 1 | 15 4 2 3 | 31 34 | 15693 | -0.010846 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.008481 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | 0.013352 |
| 2 3 5 1 | 3 1 2 2 | 102 16 | 13712 | -0.006689 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | 0.015552 |
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | 0.015553 |
| 2 3 5 1 | 10 3 1 3 | 94 33 | 15642 | 0.009078 |
| 2 3 5 1 | 5 3 2 3 | 104 33 | 15652 | 0.009079 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | 0.014971 |
| 2 4 5 2 | 11 6 2 1 | 110 51 | 17710 | 0.009728 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | 0.014967 |
| 5 1 2 3 | 12 23 1 1 | 60 76 | 20510 | 0.009725 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | -0.009713 |
| 5 1 2 3 | 10 24 1 1 | 58 77 | 20622 | -0.007125 |
| 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | 0.009709 |
| 2 1 5 3 | 3 2 2 1 | 102 55 | 18158 | 0.007122 |
| 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | -0.008060 |
| 6 7 1 5 | 5 7 1 2 | 5 103 | 23533 | -0.007090 |
| 7 2 1 1 | 3 2 1 2 | 3 17 | 26495 | -0.006596 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | 0.014310 |
| 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | 0.012827 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | -0.014310 |
| 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | -0.012826 |
| 7 2 1 1 | 14 3 1 2 | 14 18 | 26620 | 0.007727 |
| 7 2 1 1 | 7 3 3 2 | 39 18 | 26645 | -0.007727 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | -0.015552 |
| 7 2 1 1 | 2 3 3 3 | 34 33 | 28350 | -0.011223 |
| 7 2 1 1 | 7 4 1 3 | 7 34 | 28437 | -0.009078 |
| 7 2 1 1 | 15 4 2 3 | 31 34 | 28461 | 0.010846 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | -0.008481 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | -0.013352 |
| 3 2 5 1 | 3 1 2 2 | 102 16 | 26480 | 0.006689 |
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | 0.015553 |
| 3 2 5 1 | 12 3 1 3 | 96 33 | 28412 | 0.009079 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | -0.014967 |
| 7 1 1 2 | 2 4 1 1 | 2 49 | 30142 | -0.009725 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | 0.009713 |
| 3 1 5 2 | 15 4 2 1 | 114 49 | 30254 | 0.007125 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | 0.014971 |
| 3 1 5 2 | 10 14 1 1 | 94 59 | 31374 | 0.009728 |
| 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | 0.009709 |
| 3 1 5 2 | 2 18 1 1 | 86 63 | 31822 | 0.007122 |
| 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | 0.008060 |
| 7 6 1 5 | 5 7 1 2 | 5 103 | 36301 | 0.007090 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | 0.007756 |
| 8 1 1 1 | 2 3 2 3 | 10 57 | 41478 | 0.008127 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.016800 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | 0.010251 |
| 8 1 1 1 | 3 4 1 3 | 3 58 | 41543 | 0.010018 |
| 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | -0.008787 |
| 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | 0.007166 |
| 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | -0.015579 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | -0.014425 |
| 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | 0.011057 |
| 7 1 2 1 | 10 3 1 3 | 34 57 | 41502 | -0.011011 |
| 7 1 2 1 | 11 3 1 3 | 35 57 | 41503 | -0.012652 |
| 7 1 2 1 | 12 3 1 3 | 36 57 | 41504 | 0.007267 |
| 7 1 2 1 | 14 3 1 3 | 38 57 | 41506 | -0.006662 |
| 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | -0.016264 |
| 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | 0.015162 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | 0.009333 |
| 6 1 3 1 | 9 4 1 3 | 49 58 | 41589 | 0.010071 |
| 6 1 3 1 | 11 4 1 3 | 51 58 | 41591 | 0.007071 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | 0.009806 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | 0.023396 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | 0.015613 |
| 4 1 5 1 | 4 3 1 3 | 60 57 | 41528 | 0.010438 |
| 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | 0.008787 |
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | 0.010295 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.006534 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | 0.007756 |
| 8 2 1 2 | 2 13 3 1 | 18 94 | 44150 | 0.008127 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | -0.023396 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | -0.015613 |
| 8 2 1 2 | 3 14 2 1 | 11 95 | 44215 | -0.010438 |
| 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | -0.008787 |
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.010295 |
| 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | 0.015579 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | 0.014425 |
| 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | 0.011057 |
| 6 2 3 2 | 2 13 1 1 | 42 94 | 44174 | 0.011011 |
| 6 2 3 2 | 3 13 1 1 | 43 94 | 44175 | 0.012652 |
| 6 2 3 2 | 4 13 1 1 | 44 94 | 44176 | -0.007267 |
| 6 2 3 2 | 6 13 1 1 | 46 94 | 44178 | 0.006662 |
| 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | 0.016264 |
| 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | -0.015162 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | 0.009333 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | -0.016800 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | -0.010251 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | 44200 | -0.010018 |
| 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | 0.008787 |
| 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | -0.007166 |
| 4 2 5 2 | 1 14 1 1 | 57 95 | 44261 | -0.010071 |
| 4 2 5 2 | 3 14 1 1 | 59 95 | 44263 | 0.007071 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | -0.009806 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.006534 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9922
Printed all single excitations greater than 0.197418
Printed all double excitations greater than 0.006407
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.5953 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5244 %
Double Excitation Contribution : 3.4756 %
||T1||/||T2|| : 5.2700
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | 0.650702 |
| 6 3 | 2 1 | 42 | | 0.239232 |
| 7 2 | 1 1 | 25 | | 0.650702 |
| 7 2 | 2 1 | 26 | | 0.239232 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.049998 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.049998 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.196494
Printed all double excitations greater than 0.037286
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.6109 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7177 %
Double Excitation Contribution : 5.2823 %
||T1||/||T2|| : 4.2345
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 2 | 65 | | 0.944377 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 17 12 1 1 | 17 36 | 5967 | 0.055875 |
| 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | 0.057789 |
| 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | 0.057789 |
| 1 2 5 3 | 1 3 1 1 | 117 42 | 7087 | 0.055875 |
| 1 8 5 5 | 24 5 2 1 | 167 59 | 10027 | 0.049541 |
| 8 5 1 5 | 7 11 2 2 | 15 150 | 48179 | 0.053184 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9540
Printed all single excitations greater than 0.194646
Printed all double excitations greater than 0.045967
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 98992
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6440686261 17.5259988427
2 0.6729283813 18.3113127301
3 0.9989388366 27.1825084836
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.277581880436244
@@ 8 2 -108.248722125218379
@@ 8 3 -107.922711669995039
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.5260 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3239 %
Double Excitation Contribution (+/-): 0.1374 % / 0.5387 %
||T1||/||T2|| : 12.1204
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | 0.637696 |
| 6 3 | 2 1 | 42 | | 0.288089 |
| 7 2 | 1 1 | 25 | | 0.637696 |
| 7 2 | 2 1 | 26 | | 0.288089 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 26 12 1 1 | 26 36 | (-) 5976 | -0.003377 |
| 5 3 1 2 | 13 12 2 1 | 41 36 | (-) 5991 | -0.003823 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | 0.003566 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | -0.003915 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.006547 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | -0.003915 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.006409 |
| 1 2 5 3 | 10 3 1 1 | 126 42 | (+) 7096 | -0.003388 |
| 1 2 5 3 | 10 3 1 1 | 126 42 | (-) 7096 | -0.003823 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | 0.003566 |
| 1 2 5 3 | 25 3 1 1 | 141 42 | (-) 7111 | -0.003377 |
| 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | -0.003295 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.007087 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | -0.006414 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | -0.004341 |
| 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | -0.005063 |
| 6 3 1 1 | 12 3 1 2 | 12 18 | (-) 13850 | -0.004119 |
| 6 3 1 1 | 13 3 1 2 | 13 18 | (-) 13851 | -0.003472 |
| 6 3 1 1 | 2 3 3 3 | 34 33 | (-) 15582 | -0.005427 |
| 6 3 1 1 | 15 4 2 3 | 31 34 | (-) 15693 | 0.004141 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.004385 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | -0.006526 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.007356 |
| 2 3 5 1 | 10 3 1 3 | 94 33 | (-) 15642 | -0.004421 |
| 2 3 5 1 | 3 3 2 3 | 102 33 | (-) 15650 | -0.003376 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | -0.005057 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | 0.004524 |
| 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | 0.004442 |
| 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | 0.005727 |
| 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | -0.005394 |
| 2 4 5 2 | 13 5 2 1 | 112 50 | (-) 17598 | -0.004308 |
| 2 4 5 2 | 6 8 2 1 | 105 53 | (+) 17933 | 0.003315 |
| 2 4 5 2 | 6 8 2 1 | 105 53 | (-) 17933 | -0.004009 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | -0.007028 |
| 5 1 2 3 | 12 23 1 1 | 60 76 | (-) 20510 | -0.004589 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.004733 |
| 5 1 2 3 | 10 24 1 1 | 58 77 | (-) 20622 | 0.003592 |
| 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | 0.003672 |
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | -0.003295 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | 0.004341 |
| 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | 0.005063 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.007087 |
| 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.006414 |
| 7 2 1 1 | 7 3 3 2 | 39 18 | (-) 26645 | -0.004119 |
| 7 2 1 1 | 8 3 3 2 | 40 18 | (-) 26646 | -0.003472 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.007356 |
| 7 2 1 1 | 2 3 3 3 | 34 33 | (-) 28350 | -0.005427 |
| 7 2 1 1 | 7 4 1 3 | 7 34 | (-) 28437 | -0.004421 |
| 7 2 1 1 | 15 4 2 3 | 31 34 | (-) 28461 | 0.004141 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.004385 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | -0.006526 |
| 3 2 5 1 | 10 3 1 3 | 94 33 | (-) 28410 | -0.003376 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | -0.007028 |
| 7 1 1 2 | 2 4 1 1 | 2 49 | (-) 30142 | -0.004589 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.004733 |
| 3 1 5 2 | 15 4 2 1 | 114 49 | (-) 30254 | 0.003592 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | -0.005057 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | 0.004524 |
| 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | 0.004442 |
| 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | 0.005727 |
| 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | -0.005394 |
| 3 1 5 2 | 12 13 1 1 | 96 58 | (-) 31262 | -0.004308 |
| 3 1 5 2 | 5 16 1 1 | 89 61 | (+) 31597 | 0.003315 |
| 3 1 5 2 | 5 16 1 1 | 89 61 | (-) 31597 | -0.004009 |
| 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | 0.003672 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | 0.003958 |
| 8 1 1 1 | 7 3 1 3 | 7 57 | (+) 41475 | -0.004126 |
| 8 1 1 1 | 2 3 2 3 | 10 57 | (-) 41478 | 0.004030 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.008014 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | 0.004923 |
| 8 1 1 1 | 3 4 1 3 | 3 58 | (-) 41543 | 0.004808 |
| 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | -0.004447 |
| 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | 0.003462 |
| 7 1 2 1 | 7 3 1 3 | 31 57 | (+) 41499 | 0.006153 |
| 7 1 2 1 | 7 3 1 3 | 31 57 | (-) 41499 | -0.007048 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | 0.004134 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | -0.006810 |
| 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | 0.005458 |
| 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | -0.005312 |
| 7 1 2 1 | 11 3 1 3 | 35 57 | (+) 41503 | 0.004997 |
| 7 1 2 1 | 11 3 1 3 | 35 57 | (-) 41503 | -0.005891 |
| 7 1 2 1 | 12 3 1 3 | 36 57 | (-) 41504 | 0.003491 |
| 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | -0.007484 |
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | 0.007156 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | 0.004694 |
| 6 1 3 1 | 9 4 1 3 | 49 58 | (-) 41589 | 0.004875 |
| 6 1 3 1 | 11 4 1 3 | 51 58 | (-) 41591 | 0.003510 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | 0.004794 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.011503 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | 0.006453 |
| 4 1 5 1 | 4 3 1 3 | 60 57 | (-) 41528 | 0.005544 |
| 4 1 5 1 | 6 3 1 3 | 62 57 | (-) 41530 | 0.004375 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | -0.003958 |
| 8 2 1 2 | 7 13 2 1 | 15 94 | (+) 44147 | -0.004126 |
| 8 2 1 2 | 2 13 3 1 | 18 94 | (-) 44150 | -0.004030 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.011503 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | 0.006453 |
| 8 2 1 2 | 3 14 2 1 | 11 95 | (-) 44215 | 0.005544 |
| 8 2 1 2 | 5 14 2 1 | 13 95 | (-) 44217 | 0.004375 |
| 7 2 2 2 | 15 13 1 1 | 39 94 | (+) 44171 | 0.006153 |
| 7 2 2 2 | 15 13 1 1 | 39 94 | (-) 44171 | -0.007048 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | 0.004134 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | -0.006810 |
| 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | -0.005458 |
| 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | -0.005312 |
| 6 2 3 2 | 3 13 1 1 | 43 94 | (+) 44175 | 0.004997 |
| 6 2 3 2 | 3 13 1 1 | 43 94 | (-) 44175 | -0.005891 |
| 6 2 3 2 | 4 13 1 1 | 44 94 | (-) 44176 | 0.003491 |
| 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | -0.007484 |
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | 0.007156 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | -0.004694 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.006547 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.008014 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | 0.004923 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.006409 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | (-) 44200 | 0.004808 |
| 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | -0.004447 |
| 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | 0.003462 |
| 4 2 5 2 | 1 14 1 1 | 57 95 | (-) 44261 | 0.004875 |
| 4 2 5 2 | 3 14 1 1 | 59 95 | (-) 44263 | -0.003510 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | 0.004794 |
| 8 3 1 3 | 2 1 3 1 | 18 97 | (+) 44366 | 0.003388 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.199323
Printed all double excitations greater than 0.003289
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.3113 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9512 %
Double Excitation Contribution (+/-): 0.1691 % / 0.8797 %
||T1||/||T2|| : 9.7132
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | -0.650492 |
| 6 3 | 2 1 | 42 | | -0.262415 |
| 7 2 | 1 1 | 25 | | 0.650492 |
| 7 2 | 2 1 | 26 | | 0.262415 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | 0.025512 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.025512 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.198948
Printed all double excitations greater than 0.020482
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.1825 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9478 %
Double Excitation Contribution (+/-): 0.2085 % / 1.8436 %
||T1||/||T2|| : 6.9086
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 2 | 65 | | 0.940083 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 1 11 1 1 | 117 35 | (-) 5897 | 0.030446 |
| 5 2 1 3 | 19 3 2 1 | 47 42 | (-) 7017 | 0.030446 |
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | -0.045388 |
| 6 3 1 1 | 15 4 2 3 | 31 34 | (-) 15693 | -0.029329 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.045388 |
| 7 2 1 1 | 15 4 2 3 | 31 34 | (-) 28461 | -0.029329 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9442
Printed all single excitations greater than 0.197937
Printed all double excitations greater than 0.028651
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 167
Number of t2 amplitudes : 59442
Total number of amplitudes in ccsd : 59609
Iter. 1: Coupled cluster RSTAR energy : -108.9216505065460154
Iter. 1: Coupled cluster CC3 energy : -108.9342525365249799
Iter. 2: Coupled cluster CC3 energy : -108.9341736865546295
Iter. 3: Coupled cluster CC3 energy : -108.9344266643611121
Iter. 4: Coupled cluster CC3 energy : -108.9344268644149452
Iter. 5: Coupled cluster CC3 energy : -108.9344254549339723
Iter. 6: Coupled cluster CC3 energy : -108.9344256369547992
Iter. 7: Coupled cluster CC3 energy : -108.9344257466943162
Iter. 8: Coupled cluster CC3 energy : -108.9344257368331057
CC3 energy converged to within 0.10D-07 is -108.934425736833
Final 2-norm of the CC vector function: 7.65624115D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.4845740250
Total RSTAR energy: -108.9216505065
Total CC3 energy: -108.9344257368
+--------------------------------------------+
! 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: 59609
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= 0.728352
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6329563500 17.2236184290
2 0.6561492630 17.8547296956
3 0.7249467115 19.7268034997
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.301469386797436
@@ 1 2 -108.278276473796041
@@ 1 3 -108.209479025283386
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.2236 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6555 %
Double Excitation Contribution : 6.3445 %
||T1||/||T2|| : 3.8421
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.939276 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | 0.072901 |
| 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | 0.070169 |
| 1 6 5 2 | 1 2 2 1 | 144 86 | 39551 | 0.066828 |
| 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | 0.070169 |
| 1 7 5 3 | 1 2 2 1 | 144 102 | 39567 | 0.066828 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9520
Printed all single excitations greater than 0.193552
Printed all double excitations greater than 0.050377
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.8547 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2257 %
Double Excitation Contribution : 5.7743 %
||T1||/||T2|| : 4.0396
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.282935 |
| 5 5 | 1 2 | 140 | | 0.894491 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 140 55 | 9785 | 0.085091 |
| 5 5 5 5 | 1 1 2 2 | 140 140 | 9870 | 0.057702 |
| 6 5 2 1 | 1 1 1 3 | 85 57 | 32796 | 0.059154 |
| 6 5 2 1 | 2 1 1 3 | 86 57 | 32881 | 0.058547 |
| 7 5 3 1 | 1 1 1 3 | 101 57 | 34276 | 0.059154 |
| 7 5 3 1 | 2 1 1 3 | 102 57 | 34377 | 0.058547 |
| 1 5 5 1 | 1 1 2 3 | 144 57 | 39522 | 0.053973 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9526
Printed all single excitations greater than 0.194140
Printed all double excitations greater than 0.048060
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.7268 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2260 %
Double Excitation Contribution : 6.7740 %
||T1||/||T2|| : 3.7097
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.883433 |
| 5 5 | 1 2 | 140 | | -0.319824 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.086758 |
| 1 6 5 2 | 2 1 2 1 | 145 85 | 39694 | 0.068403 |
| 1 6 5 2 | 2 2 2 1 | 145 86 | 39695 | 0.063568 |
| 1 7 5 3 | 2 1 2 1 | 145 101 | 39710 | 0.068403 |
| 1 7 5 3 | 2 2 2 1 | 145 102 | 39711 | 0.063568 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9527
Printed all single excitations greater than 0.193107
Printed all double excitations greater than 0.052054
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= 0.724947
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.632952 17.223495
2 0.656147 17.854658
3 0.724944 19.726725
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 -108.209481892552816
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.2235 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6554 %
Double Excitation Contribution : 6.3446 %
||T1||/||T2|| : 3.8421
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.939276 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | 0.072901 |
| 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | 0.070169 |
| 1 6 5 2 | 1 2 2 1 | 144 86 | 39551 | 0.066828 |
| 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | 0.070169 |
| 1 7 5 3 | 1 2 2 1 | 144 102 | 39567 | 0.066828 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9520
Printed all single excitations greater than 0.193551
Printed all double excitations greater than 0.050377
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.8547 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2257 %
Double Excitation Contribution : 5.7743 %
||T1||/||T2|| : 4.0396
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.282916 |
| 5 5 | 1 2 | 140 | | 0.894489 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 140 55 | 9785 | 0.085093 |
| 5 5 5 5 | 1 1 2 2 | 140 140 | 9870 | 0.057702 |
| 6 5 2 1 | 1 1 1 3 | 85 57 | 32796 | 0.059153 |
| 6 5 2 1 | 2 1 1 3 | 86 57 | 32881 | 0.058546 |
| 7 5 3 1 | 1 1 1 3 | 101 57 | 34276 | 0.059153 |
| 7 5 3 1 | 2 1 1 3 | 102 57 | 34377 | 0.058546 |
| 1 5 5 1 | 1 1 2 3 | 144 57 | 39522 | 0.053974 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9526
Printed all single excitations greater than 0.194140
Printed all double excitations greater than 0.048059
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.7267 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2260 %
Double Excitation Contribution : 6.7740 %
||T1||/||T2|| : 3.7098
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.883439 |
| 5 5 | 1 2 | 140 | | -0.319808 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.086759 |
| 1 6 5 2 | 2 1 2 1 | 145 85 | 39694 | 0.068403 |
| 1 6 5 2 | 2 2 2 1 | 145 86 | 39695 | 0.063569 |
| 1 7 5 3 | 2 1 2 1 | 145 101 | 39710 | 0.068403 |
| 1 7 5 3 | 2 2 2 1 | 145 102 | 39711 | 0.063569 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9527
Printed all single excitations greater than 0.193107
Printed all double excitations greater than 0.052054
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= 0.656147
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.632986 17.224427
2 0.656157 17.854933
Converged root to diff. -0.000010 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.278269013105358
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.2244 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6938 %
Double Excitation Contribution : 6.3062 %
||T1||/||T2|| : 3.8545
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.939542 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | 0.072471 |
| 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | 0.069887 |
| 1 6 5 2 | 1 2 2 1 | 144 86 | 39551 | 0.066676 |
| 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | 0.069887 |
| 1 7 5 3 | 1 2 2 1 | 144 102 | 39567 | 0.066676 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9522
Printed all single excitations greater than 0.193591
Printed all double excitations greater than 0.050224
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.8549 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2566 %
Double Excitation Contribution : 5.7434 %
||T1||/||T2|| : 4.0511
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.282896 |
| 5 5 | 1 2 | 140 | | 0.894658 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 140 55 | 9785 | 0.084720 |
| 5 5 5 5 | 1 1 2 2 | 140 140 | 9870 | 0.057464 |
| 6 5 2 1 | 1 1 1 3 | 85 57 | 32796 | 0.058899 |
| 6 5 2 1 | 2 1 1 3 | 86 57 | 32881 | 0.058401 |
| 7 5 3 1 | 1 1 1 3 | 101 57 | 34276 | 0.058899 |
| 7 5 3 1 | 2 1 1 3 | 102 57 | 34377 | 0.058401 |
| 1 5 5 1 | 1 1 2 3 | 144 57 | 39522 | 0.053810 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9527
Printed all single excitations greater than 0.194172
Printed all double excitations greater than 0.047931
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.632986
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.632996 17.224705
Converged root to diff. -0.000010 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -108.301429471134483
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.2247 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7055 %
Double Excitation Contribution : 6.2945 %
||T1||/||T2|| : 3.8584
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.939604 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | 0.072339 |
| 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | 0.069801 |
| 1 6 5 2 | 1 2 2 1 | 144 86 | 39551 | 0.066629 |
| 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | 0.069801 |
| 1 7 5 3 | 1 2 2 1 | 144 102 | 39567 | 0.066629 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9522
Printed all single excitations greater than 0.193603
Printed all double excitations greater than 0.050178
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 119051
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= 0.719610
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5708561915 15.5337871557
2 0.6388328896 17.3835272061
3 0.7165275512 19.4977064933
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.363569545326314
@@ 1 2 -108.295592847186811
@@ 1 3 -108.217898185612171
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.5338 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7577 %
Double Excitation Contribution (+/-): 0.3568 % / 0.8854 %
||T1||/||T2|| : 8.9162
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.855048 |
| 5 5 | 1 2 | 140 | | 0.464491 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.024861 |
| 1 6 5 2 | 1 2 2 1 | 144 86 | (-) 39551 | -0.024827 |
| 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.024861 |
| 1 7 5 3 | 1 2 2 1 | 144 102 | (-) 39567 | -0.024827 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.198754
Printed all double excitations greater than 0.022291
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3835 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0106 %
Double Excitation Contribution (+/-): 0.4114 % / 1.5780 %
||T1||/||T2|| : 7.0190
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | -0.422059 |
| 1 1 | 2 3 | 56 | | 0.460357 |
| 5 5 | 1 2 | 140 | | 0.757164 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 140 55 | (-) 9785 | -0.042050 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.198001
Printed all double excitations greater than 0.028209
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.4977 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7345 %
Double Excitation Contribution (+/-): 0.5132 % / 1.7523 %
||T1||/||T2|| : 6.5681
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.863724 |
| 5 5 | 1 2 | 140 | | -0.412217 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 2 2 3 | 140 56 | (-) 9786 | 0.035170 |
| 1 6 5 2 | 2 1 2 1 | 145 85 | (-) 39694 | -0.033205 |
| 1 6 5 2 | 2 2 2 1 | 145 86 | (-) 39695 | -0.031265 |
| 1 7 5 3 | 2 1 2 1 | 145 101 | (-) 39710 | -0.033205 |
| 1 7 5 3 | 2 2 2 1 | 145 102 | (-) 39711 | -0.031265 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9599
Printed all single excitations greater than 0.197722
Printed all double excitations greater than 0.030103
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= 0.716528
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.570852 15.533676
2 0.638824 17.383289
3 0.716518 19.497434
Converged root to diff. 0.000010 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -108.217908215168308
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.5337 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7577 %
Double Excitation Contribution (+/-): 0.3568 % / 0.8855 %
||T1||/||T2|| : 8.9161
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.855060 |
| 5 5 | 1 2 | 140 | | 0.464470 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.024862 |
| 1 6 5 2 | 1 2 2 1 | 144 86 | (-) 39551 | -0.024828 |
| 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.024862 |
| 1 7 5 3 | 1 2 2 1 | 144 102 | (-) 39567 | -0.024828 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.198754
Printed all double excitations greater than 0.022291
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3833 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0106 %
Double Excitation Contribution (+/-): 0.4114 % / 1.5780 %
||T1||/||T2|| : 7.0190
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | -0.422045 |
| 1 1 | 2 3 | 56 | | 0.460332 |
| 5 5 | 1 2 | 140 | | 0.757187 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 140 55 | (-) 9785 | -0.042051 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.198001
Printed all double excitations greater than 0.028209
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.4974 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7345 %
Double Excitation Contribution (+/-): 0.5132 % / 1.7523 %
||T1||/||T2|| : 6.5681
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.863741 |
| 5 5 | 1 2 | 140 | | -0.412189 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 2 2 3 | 140 56 | (-) 9786 | 0.035170 |
| 1 6 5 2 | 2 1 2 1 | 145 85 | (-) 39694 | -0.033206 |
| 1 6 5 2 | 2 2 2 1 | 145 86 | (-) 39695 | -0.031265 |
| 1 7 5 3 | 2 1 2 1 | 145 101 | (-) 39710 | -0.033206 |
| 1 7 5 3 | 2 2 2 1 | 145 102 | (-) 39711 | -0.031265 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9599
Printed all single excitations greater than 0.197722
Printed all double excitations greater than 0.030103
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= 0.638824
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.570866 15.534061
2 0.638836 17.383602
Converged root to diff. -0.000012 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.295590086047710
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.5341 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7639 %
Double Excitation Contribution (+/-): 0.3545 % / 0.8816 %
||T1||/||T2|| : 8.9388
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.855062 |
| 5 5 | 1 2 | 140 | | 0.464540 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.024778 |
| 1 6 5 2 | 1 2 2 1 | 144 86 | (-) 39551 | -0.024781 |
| 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.024778 |
| 1 7 5 3 | 1 2 2 1 | 144 102 | (-) 39567 | -0.024781 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.198760
Printed all double excitations greater than 0.022236
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3836 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0240 %
Double Excitation Contribution (+/-): 0.4085 % / 1.5675 %
||T1||/||T2|| : 7.0433
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | -0.422368 |
| 1 1 | 2 3 | 56 | | 0.460287 |
| 5 5 | 1 2 | 140 | | 0.757128 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 140 55 | (-) 9785 | -0.041783 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.198014
Printed all double excitations greater than 0.028114
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.570866
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.570878 15.534392
Converged root to diff. -0.000012 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -108.363547303402257
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.5344 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7690 %
Double Excitation Contribution (+/-): 0.3526 % / 0.8784 %
||T1||/||T2|| : 8.9575
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.855104 |
| 5 5 | 1 2 | 140 | | 0.464517 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.024710 |
| 1 6 5 2 | 1 2 2 1 | 144 86 | (-) 39551 | -0.024744 |
| 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.024710 |
| 1 7 5 3 | 1 2 2 1 | 144 102 | (-) 39567 | -0.024744 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.198765
Printed all double excitations greater than 0.022190
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54244
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= 0.776178
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5929510530 16.1350189218
2 0.6352568642 17.2862186030
3 0.7703441660 20.9621310742
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.341474683798054
@@ 2 2 -108.299168872662648
@@ 2 3 -108.164081570858869
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1350 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9514 %
Double Excitation Contribution : 7.0486 %
||T1||/||T2|| : 3.6314
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 97 | | 0.929374 |
| 6 5 | 2 2 | 98 | | 0.220508 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 26 5 1 2 | 71 144 | 16087 | 0.053829 |
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.112291 |
| 5 5 2 1 | 6 21 1 2 | 54 49 | 32070 | 0.079326 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.074089 |
| 5 5 2 1 | 22 21 1 2 | 70 49 | 32086 | 0.067147 |
| 2 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.053816 |
| 2 5 5 1 | 10 22 2 2 | 109 50 | 32239 | 0.056422 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.192823
Printed all double excitations greater than 0.053098
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2862 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8570 %
Double Excitation Contribution : 6.1430 %
||T1||/||T2|| : 3.9088
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.959134 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 19 2 2 | 25 46 | 5065 | 0.096599 |
| 6 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.053936 |
| 6 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.066521 |
| 6 1 1 5 | 12 6 3 2 | 44 149 | 43460 | 0.064279 |
| 5 1 2 5 | 11 6 1 2 | 59 149 | 43475 | 0.068028 |
| 5 1 2 5 | 12 6 1 2 | 60 149 | 43476 | 0.064719 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.193760
Printed all double excitations greater than 0.049570
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.9621 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0055 %
Double Excitation Contribution : 4.9945 %
||T1||/||T2|| : 4.3614
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 | 46 | | 0.958343 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 9 15 3 3 | 39 69 | 7655 | 0.051309 |
| 1 1 2 1 | 21 14 1 3 | 66 68 | 7570 | 0.062890 |
| 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | -0.067973 |
| 6 1 5 1 | 12 14 2 3 | 108 68 | 7612 | -0.052800 |
| 1 5 2 5 | 26 5 1 2 | 71 144 | 16087 | 0.048761 |
| 2 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.046714 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.194942
Printed all double excitations greater than 0.044697
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= 0.770344
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.592952 16.135043
2 0.635259 17.286271
3 0.770348 20.962225
Converged root to diff. -0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.164078113300945
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1350 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9514 %
Double Excitation Contribution : 7.0486 %
||T1||/||T2|| : 3.6314
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 97 | | 0.929374 |
| 6 5 | 2 2 | 98 | | 0.220509 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 26 5 1 2 | 71 144 | 16087 | 0.053828 |
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.112291 |
| 5 5 2 1 | 6 21 1 2 | 54 49 | 32070 | 0.079326 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.074089 |
| 5 5 2 1 | 22 21 1 2 | 70 49 | 32086 | 0.067147 |
| 2 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.053815 |
| 2 5 5 1 | 10 22 2 2 | 109 50 | 32239 | 0.056422 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.192823
Printed all double excitations greater than 0.053098
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2863 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8599 %
Double Excitation Contribution : 6.1401 %
||T1||/||T2|| : 3.9098
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.959148 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 19 2 2 | 25 46 | 5065 | 0.096565 |
| 6 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.053920 |
| 6 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.066506 |
| 6 1 1 5 | 12 6 3 2 | 44 149 | 43460 | 0.064268 |
| 5 1 2 5 | 11 6 1 2 | 59 149 | 43475 | 0.068010 |
| 5 1 2 5 | 12 6 1 2 | 60 149 | 43476 | 0.064708 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.193763
Printed all double excitations greater than 0.049559
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.9622 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0055 %
Double Excitation Contribution : 4.9945 %
||T1||/||T2|| : 4.3614
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 | 46 | | 0.958342 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 9 15 3 3 | 39 69 | 7655 | 0.051309 |
| 1 1 2 1 | 21 14 1 3 | 66 68 | 7570 | 0.062890 |
| 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | -0.067973 |
| 6 1 5 1 | 12 14 2 3 | 108 68 | 7612 | -0.052800 |
| 1 5 2 5 | 26 5 1 2 | 71 144 | 16087 | 0.048761 |
| 2 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.046715 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.194942
Printed all double excitations greater than 0.044697
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= 0.635259
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.593031 16.137187
2 0.635294 17.287227
Converged root to diff. -0.000035 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.299131803902725
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1372 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0160 %
Double Excitation Contribution : 6.9840 %
||T1||/||T2|| : 3.6494
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 97 | | 0.929737 |
| 6 5 | 2 2 | 98 | | 0.220395 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 26 5 1 2 | 71 144 | 16087 | 0.053310 |
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.111534 |
| 5 5 2 1 | 6 21 1 2 | 54 49 | 32070 | 0.079014 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.073537 |
| 5 5 2 1 | 22 21 1 2 | 70 49 | 32086 | 0.066858 |
| 2 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.053397 |
| 2 5 5 1 | 10 22 2 2 | 109 50 | 32239 | 0.056176 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.192890
Printed all double excitations greater than 0.052855
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2872 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9264 %
Double Excitation Contribution : 6.0736 %
||T1||/||T2|| : 3.9325
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.959463 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 19 2 2 | 25 46 | 5065 | 0.095631 |
| 6 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.053437 |
| 6 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.066078 |
| 6 1 1 5 | 12 6 3 2 | 44 149 | 43460 | 0.064028 |
| 5 1 2 5 | 11 6 1 2 | 59 149 | 43475 | 0.067545 |
| 5 1 2 5 | 12 6 1 2 | 60 149 | 43476 | 0.064452 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.193831
Printed all double excitations greater than 0.049289
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.593031
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.593054 16.137819
Converged root to diff. -0.000023 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -108.341371765132195
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1378 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0335 %
Double Excitation Contribution : 6.9665 %
||T1||/||T2|| : 3.6544
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 97 | | 0.929838 |
| 6 5 | 2 2 | 98 | | 0.220360 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 26 5 1 2 | 71 144 | 16087 | 0.053163 |
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.111337 |
| 5 5 2 1 | 6 21 1 2 | 54 49 | 32070 | 0.078930 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.073391 |
| 5 5 2 1 | 22 21 1 2 | 70 49 | 32086 | 0.066779 |
| 2 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.053275 |
| 2 5 5 1 | 10 22 2 2 | 109 50 | 32239 | 0.056121 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.192908
Printed all double excitations greater than 0.052788
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108376
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= 0.765938
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5071030062 13.7989747344
2 0.6244784445 16.9929228852
3 0.7608594952 20.7040400539
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.427322730680558
@@ 2 2 -108.309947292292122
@@ 2 3 -108.173566241626276
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7990 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6465 %
Double Excitation Contribution (+/-): 0.2310 % / 1.1225 %
||T1||/||T2|| : 8.5372
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 97 | | 0.916636 |
| 6 5 | 2 2 | 98 | | 0.364194 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | -0.026206 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.035408 |
| 5 5 2 1 | 22 21 1 2 | 70 49 | (-) 32086 | -0.032389 |
| 2 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | -0.028101 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.198642
Printed all double excitations greater than 0.023268
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9929 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1892 %
Double Excitation Contribution (+/-): 0.3924 % / 1.4184 %
||T1||/||T2|| : 7.3638
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.972110 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | -0.033544 |
| 6 1 5 1 | 14 19 2 2 | 110 46 | (-) 5150 | -0.027537 |
| 6 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.033971 |
| 6 1 1 5 | 12 6 3 2 | 44 149 | (-) 43460 | -0.031797 |
| 5 1 2 5 | 11 6 1 2 | 59 149 | (-) 43475 | -0.033851 |
| 5 1 2 5 | 12 6 1 2 | 60 149 | (-) 43476 | -0.032213 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.198181
Printed all double excitations greater than 0.026913
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.7040 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4015 %
Double Excitation Contribution (+/-): 0.3873 % / 1.2113 %
||T1||/||T2|| : 7.8458
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 | 46 | | 0.961443 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 9 15 3 3 | 39 69 | (-) 7655 | -0.025890 |
| 1 1 2 1 | 21 14 1 3 | 66 68 | (-) 7570 | -0.027432 |
| 6 1 5 1 | 13 14 1 3 | 93 68 | (-) 7597 | 0.026880 |
| 6 1 5 1 | 12 14 2 3 | 108 68 | (-) 7612 | 0.026665 |
| 1 5 2 5 | 26 5 1 2 | 71 144 | (-) 16087 | 0.028011 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.198395
Printed all double excitations greater than 0.025287
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= 0.760859
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.507098 13.798845
2 0.624466 16.992591
3 0.760854 20.703902
Converged root to diff. 0.000005 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.173571324483206
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7988 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6465 %
Double Excitation Contribution (+/-): 0.2310 % / 1.1225 %
||T1||/||T2|| : 8.5372
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 97 | | 0.916636 |
| 6 5 | 2 2 | 98 | | 0.364193 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | -0.026206 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.035408 |
| 5 5 2 1 | 22 21 1 2 | 70 49 | (-) 32086 | -0.032389 |
| 2 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | -0.028101 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.198642
Printed all double excitations greater than 0.023268
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9926 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1892 %
Double Excitation Contribution (+/-): 0.3924 % / 1.4184 %
||T1||/||T2|| : 7.3637
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.972111 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | -0.033544 |
| 6 1 5 1 | 14 19 2 2 | 110 46 | (-) 5150 | -0.027537 |
| 6 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.033971 |
| 6 1 1 5 | 12 6 3 2 | 44 149 | (-) 43460 | -0.031797 |
| 5 1 2 5 | 11 6 1 2 | 59 149 | (-) 43475 | -0.033851 |
| 5 1 2 5 | 12 6 1 2 | 60 149 | (-) 43476 | -0.032213 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.198181
Printed all double excitations greater than 0.026913
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.7039 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4015 %
Double Excitation Contribution (+/-): 0.3873 % / 1.2113 %
||T1||/||T2|| : 7.8458
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 | 46 | | 0.961444 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 9 15 3 3 | 39 69 | (-) 7655 | -0.025890 |
| 1 1 2 1 | 21 14 1 3 | 66 68 | (-) 7570 | -0.027432 |
| 6 1 5 1 | 13 14 1 3 | 93 68 | (-) 7597 | 0.026880 |
| 6 1 5 1 | 12 14 2 3 | 108 68 | (-) 7612 | 0.026665 |
| 1 5 2 5 | 26 5 1 2 | 71 144 | (-) 16087 | 0.028011 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.198395
Printed all double excitations greater than 0.025287
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= 0.624466
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.507164 13.800624
2 0.624487 16.993160
Converged root to diff. -0.000021 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.309938594572955
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8006 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6569 %
Double Excitation Contribution (+/-): 0.2294 % / 1.1137 %
||T1||/||T2|| : 8.5705
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 97 | | 0.916736 |
| 6 5 | 2 2 | 98 | | 0.364042 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | -0.026113 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.035178 |
| 5 5 2 1 | 22 21 1 2 | 70 49 | (-) 32086 | -0.032265 |
| 2 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | -0.027886 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.198652
Printed all double excitations greater than 0.023179
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9932 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2088 %
Double Excitation Contribution (+/-): 0.3880 % / 1.4032 %
||T1||/||T2|| : 7.4047
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.972208 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | -0.033191 |
| 6 1 5 1 | 14 19 2 2 | 110 46 | (-) 5150 | -0.027297 |
| 6 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.033748 |
| 6 1 1 5 | 12 6 3 2 | 44 149 | (-) 43460 | -0.031677 |
| 5 1 2 5 | 11 6 1 2 | 59 149 | (-) 43475 | -0.033620 |
| 5 1 2 5 | 12 6 1 2 | 60 149 | (-) 43476 | -0.032086 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.198201
Printed all double excitations greater than 0.026767
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.507164
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.507210 13.801883
Converged root to diff. -0.000046 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -108.427215868504661
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8019 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6646 %
Double Excitation Contribution (+/-): 0.2282 % / 1.1072 %
||T1||/||T2|| : 8.5955
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 97 | | 0.916821 |
| 6 5 | 2 2 | 98 | | 0.363926 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | -0.026046 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.035012 |
| 5 5 2 1 | 22 21 1 2 | 70 49 | (-) 32086 | -0.032171 |
| 2 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | -0.027728 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.198660
Printed all double excitations greater than 0.023112
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54244
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= 0.776178
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5929510530 16.1350189218
2 0.6352568642 17.2862186029
3 0.7703441660 20.9621310742
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.341474683798097
@@ 3 2 -108.299168872663316
@@ 3 3 -108.164081570858826
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1350 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9514 %
Double Excitation Contribution : 7.0486 %
||T1||/||T2|| : 3.6314
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 97 | | 0.929374 |
| 7 5 | 2 2 | 98 | | 0.220508 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 18 5 1 2 | 71 144 | 16087 | 0.053829 |
| 7 5 1 1 | 11 23 1 2 | 11 51 | 32255 | 0.056422 |
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.074089 |
| 8 5 2 1 | 6 21 1 2 | 54 49 | 32070 | 0.067147 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.112291 |
| 5 5 3 1 | 14 21 1 2 | 70 49 | 32086 | 0.079326 |
| 3 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.053816 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.192823
Printed all double excitations greater than 0.053098
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2862 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8570 %
Double Excitation Contribution : 6.1430 %
||T1||/||T2|| : 3.9088
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.959134 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 19 2 2 | 25 46 | 5065 | 0.096599 |
| 7 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.053936 |
| 7 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.068028 |
| 7 1 1 5 | 12 6 3 2 | 44 149 | 43460 | 0.064719 |
| 5 1 3 5 | 3 6 1 2 | 59 149 | 43475 | 0.066521 |
| 5 1 3 5 | 4 6 1 2 | 60 149 | 43476 | 0.064279 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.193760
Printed all double excitations greater than 0.049570
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.9621 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0055 %
Double Excitation Contribution : 4.9945 %
||T1||/||T2|| : 4.3614
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 | 54 | | 0.958343 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 27 3 3 | 31 81 | 8991 | 0.051309 |
| 1 1 3 1 | 5 26 1 3 | 58 80 | 8906 | 0.062890 |
| 7 1 5 1 | 5 26 1 3 | 85 80 | 8933 | -0.052800 |
| 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | -0.067973 |
| 1 5 3 5 | 18 5 1 2 | 71 144 | 16087 | 0.048761 |
| 3 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.046714 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.194942
Printed all double excitations greater than 0.044697
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= 0.770344
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.592952 16.135043
2 0.635259 17.286271
3 0.770348 20.962225
Converged root to diff. -0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.164078113300917
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1350 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9514 %
Double Excitation Contribution : 7.0486 %
||T1||/||T2|| : 3.6314
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 97 | | 0.929374 |
| 7 5 | 2 2 | 98 | | 0.220509 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 18 5 1 2 | 71 144 | 16087 | 0.053828 |
| 7 5 1 1 | 11 23 1 2 | 11 51 | 32255 | 0.056422 |
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.074089 |
| 8 5 2 1 | 6 21 1 2 | 54 49 | 32070 | 0.067147 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.112291 |
| 5 5 3 1 | 14 21 1 2 | 70 49 | 32086 | 0.079326 |
| 3 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.053815 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.192823
Printed all double excitations greater than 0.053098
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2863 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8599 %
Double Excitation Contribution : 6.1401 %
||T1||/||T2|| : 3.9098
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.959148 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 19 2 2 | 25 46 | 5065 | 0.096565 |
| 7 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.053920 |
| 7 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.068010 |
| 7 1 1 5 | 12 6 3 2 | 44 149 | 43460 | 0.064708 |
| 5 1 3 5 | 3 6 1 2 | 59 149 | 43475 | 0.066506 |
| 5 1 3 5 | 4 6 1 2 | 60 149 | 43476 | 0.064268 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.193763
Printed all double excitations greater than 0.049559
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.9622 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0055 %
Double Excitation Contribution : 4.9945 %
||T1||/||T2|| : 4.3614
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 | 54 | | 0.958342 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 27 3 3 | 31 81 | 8991 | 0.051309 |
| 1 1 3 1 | 5 26 1 3 | 58 80 | 8906 | 0.062890 |
| 7 1 5 1 | 5 26 1 3 | 85 80 | 8933 | -0.052800 |
| 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | -0.067973 |
| 1 5 3 5 | 18 5 1 2 | 71 144 | 16087 | 0.048761 |
| 3 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.046715 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.194942
Printed all double excitations greater than 0.044697
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= 0.635259
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.593031 16.137187
2 0.635294 17.287227
Converged root to diff. -0.000035 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.299131803903393
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1372 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0160 %
Double Excitation Contribution : 6.9840 %
||T1||/||T2|| : 3.6494
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 97 | | 0.929737 |
| 7 5 | 2 2 | 98 | | 0.220395 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 18 5 1 2 | 71 144 | 16087 | 0.053310 |
| 7 5 1 1 | 11 23 1 2 | 11 51 | 32255 | 0.056176 |
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.073537 |
| 8 5 2 1 | 6 21 1 2 | 54 49 | 32070 | 0.066858 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.111534 |
| 5 5 3 1 | 14 21 1 2 | 70 49 | 32086 | 0.079014 |
| 3 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.053397 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.192890
Printed all double excitations greater than 0.052855
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2872 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9264 %
Double Excitation Contribution : 6.0736 %
||T1||/||T2|| : 3.9325
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.959463 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 19 2 2 | 25 46 | 5065 | 0.095631 |
| 7 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.053437 |
| 7 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.067545 |
| 7 1 1 5 | 12 6 3 2 | 44 149 | 43460 | 0.064452 |
| 5 1 3 5 | 3 6 1 2 | 59 149 | 43475 | 0.066078 |
| 5 1 3 5 | 4 6 1 2 | 60 149 | 43476 | 0.064028 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.193831
Printed all double excitations greater than 0.049289
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.593031
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.593054 16.137819
Converged root to diff. -0.000023 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -108.341371765132223
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1378 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0335 %
Double Excitation Contribution : 6.9665 %
||T1||/||T2|| : 3.6544
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 97 | | 0.929838 |
| 7 5 | 2 2 | 98 | | 0.220360 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 18 5 1 2 | 71 144 | 16087 | 0.053163 |
| 7 5 1 1 | 11 23 1 2 | 11 51 | 32255 | 0.056121 |
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.073391 |
| 8 5 2 1 | 6 21 1 2 | 54 49 | 32070 | 0.066779 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.111337 |
| 5 5 3 1 | 14 21 1 2 | 70 49 | 32086 | 0.078930 |
| 3 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.053275 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.192908
Printed all double excitations greater than 0.052788
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108376
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= 0.765938
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5071030062 13.7989747344
2 0.6244784445 16.9929228852
3 0.7608594952 20.7040400539
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.427322730680586
@@ 3 2 -108.309947292292748
@@ 3 3 -108.173566241626261
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7990 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6465 %
Double Excitation Contribution (+/-): 0.2310 % / 1.1225 %
||T1||/||T2|| : 8.5372
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 97 | | 0.916636 |
| 7 5 | 2 2 | 98 | | 0.364194 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.035408 |
| 8 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | -0.032389 |
| 5 5 3 1 | 14 21 1 2 | 70 49 | (-) 32086 | -0.026206 |
| 3 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | -0.028101 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.198642
Printed all double excitations greater than 0.023268
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9929 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1892 %
Double Excitation Contribution (+/-): 0.3924 % / 1.4184 %
||T1||/||T2|| : 7.3638
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.972110 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | -0.033544 |
| 7 1 5 1 | 14 19 2 2 | 110 46 | (-) 5150 | -0.027537 |
| 7 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.033851 |
| 7 1 1 5 | 12 6 3 2 | 44 149 | (-) 43460 | -0.032213 |
| 5 1 3 5 | 3 6 1 2 | 59 149 | (-) 43475 | -0.033971 |
| 5 1 3 5 | 4 6 1 2 | 60 149 | (-) 43476 | -0.031797 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.198181
Printed all double excitations greater than 0.026913
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.7040 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4015 %
Double Excitation Contribution (+/-): 0.3873 % / 1.2113 %
||T1||/||T2|| : 7.8458
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 | 54 | | 0.961443 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 27 3 3 | 31 81 | (-) 8991 | -0.025890 |
| 1 1 3 1 | 5 26 1 3 | 58 80 | (-) 8906 | -0.027432 |
| 7 1 5 1 | 5 26 1 3 | 85 80 | (-) 8933 | 0.026665 |
| 7 1 5 1 | 4 26 2 3 | 100 80 | (-) 8948 | 0.026880 |
| 1 5 3 5 | 18 5 1 2 | 71 144 | (-) 16087 | 0.028011 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.198395
Printed all double excitations greater than 0.025287
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= 0.760859
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.507098 13.798845
2 0.624466 16.992591
3 0.760854 20.703902
Converged root to diff. 0.000005 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.173571324483177
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7988 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6465 %
Double Excitation Contribution (+/-): 0.2310 % / 1.1225 %
||T1||/||T2|| : 8.5372
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 97 | | 0.916636 |
| 7 5 | 2 2 | 98 | | 0.364193 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.035408 |
| 8 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | -0.032389 |
| 5 5 3 1 | 14 21 1 2 | 70 49 | (-) 32086 | -0.026206 |
| 3 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | -0.028101 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.198642
Printed all double excitations greater than 0.023268
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9926 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1892 %
Double Excitation Contribution (+/-): 0.3924 % / 1.4184 %
||T1||/||T2|| : 7.3637
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.972111 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | -0.033544 |
| 7 1 5 1 | 14 19 2 2 | 110 46 | (-) 5150 | -0.027537 |
| 7 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.033851 |
| 7 1 1 5 | 12 6 3 2 | 44 149 | (-) 43460 | -0.032213 |
| 5 1 3 5 | 3 6 1 2 | 59 149 | (-) 43475 | -0.033971 |
| 5 1 3 5 | 4 6 1 2 | 60 149 | (-) 43476 | -0.031797 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.198181
Printed all double excitations greater than 0.026913
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.7039 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4015 %
Double Excitation Contribution (+/-): 0.3873 % / 1.2113 %
||T1||/||T2|| : 7.8458
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 | 54 | | 0.961444 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 27 3 3 | 31 81 | (-) 8991 | -0.025890 |
| 1 1 3 1 | 5 26 1 3 | 58 80 | (-) 8906 | -0.027432 |
| 7 1 5 1 | 5 26 1 3 | 85 80 | (-) 8933 | 0.026665 |
| 7 1 5 1 | 4 26 2 3 | 100 80 | (-) 8948 | 0.026880 |
| 1 5 3 5 | 18 5 1 2 | 71 144 | (-) 16087 | 0.028011 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.198395
Printed all double excitations greater than 0.025287
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= 0.624466
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.507164 13.800624
2 0.624487 16.993160
Converged root to diff. -0.000021 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.309938594573552
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8006 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6569 %
Double Excitation Contribution (+/-): 0.2294 % / 1.1137 %
||T1||/||T2|| : 8.5705
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 97 | | 0.916736 |
| 7 5 | 2 2 | 98 | | 0.364042 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.035178 |
| 8 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | -0.032265 |
| 5 5 3 1 | 14 21 1 2 | 70 49 | (-) 32086 | -0.026113 |
| 3 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | -0.027886 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.198652
Printed all double excitations greater than 0.023179
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9932 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2088 %
Double Excitation Contribution (+/-): 0.3880 % / 1.4032 %
||T1||/||T2|| : 7.4047
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.972208 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | -0.033191 |
| 7 1 5 1 | 14 19 2 2 | 110 46 | (-) 5150 | -0.027297 |
| 7 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.033620 |
| 7 1 1 5 | 12 6 3 2 | 44 149 | (-) 43460 | -0.032086 |
| 5 1 3 5 | 3 6 1 2 | 59 149 | (-) 43475 | -0.033748 |
| 5 1 3 5 | 4 6 1 2 | 60 149 | (-) 43476 | -0.031677 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.198201
Printed all double excitations greater than 0.026767
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.507164
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.507210 13.801883
Converged root to diff. -0.000046 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -108.427215868504689
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8019 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6646 %
Double Excitation Contribution (+/-): 0.2282 % / 1.1072 %
||T1||/||T2|| : 8.5955
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 97 | | 0.916821 |
| 7 5 | 2 2 | 98 | | 0.363926 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.035012 |
| 8 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | -0.032171 |
| 5 5 3 1 | 14 21 1 2 | 70 49 | (-) 32086 | -0.026046 |
| 3 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | -0.027728 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.198660
Printed all double excitations greater than 0.023112
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 49540
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= 0.994087
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7930772999 21.5807311147
2 0.7970027428 21.6875478509
3 0.9811455723 26.6983291333
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.141348436972109
@@ 4 2 -108.137422994028313
@@ 4 3 -107.953280164551600
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.5807 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1676 %
Double Excitation Contribution : 4.8324 %
||T1||/||T2|| : 4.4377
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 | 40 | | 0.685786 |
| 3 2 | 1 1 | 25 | | 0.685786 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | 0.047639 |
| 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | -0.046687 |
| 2 1 3 1 | 6 5 1 3 | 45 59 | 16649 | -0.044717 |
| 4 2 1 2 | 7 14 2 1 | 15 95 | 19139 | -0.044717 |
| 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | -0.046687 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | 0.047639 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.195108
Printed all double excitations greater than 0.043966
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.6875 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1107 %
Double Excitation Contribution : 4.8893 %
||T1||/||T2|| : 4.4105
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 | 40 | | 0.685853 |
| 3 2 | 1 1 | 25 | | -0.685853 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | -0.046861 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | 0.046861 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.195049
Printed all double excitations greater than 0.044224
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.6983 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 68.6205 %
Double Excitation Contribution : 31.3795 %
||T1||/||T2|| : 1.4788
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 17 | | 0.826641 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 97 97 | 10849 | 0.241992 |
| 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | -0.354257 |
| 7 6 1 1 | 2 1 3 3 | 34 33 | 27916 | -0.163267 |
| 7 6 1 1 | 1 2 3 3 | 33 34 | 28029 | -0.163267 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.165675
Printed all double excitations greater than 0.112035
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= 0.981146
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.793097 21.581257
2 0.797023 21.688095
3 0.981239 26.700882
Converged root to diff. -0.000094 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -107.953186336605029
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.5813 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1726 %
Double Excitation Contribution : 4.8274 %
||T1||/||T2|| : 4.4402
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 | 40 | | 0.685804 |
| 3 2 | 1 1 | 25 | | 0.685804 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | 0.047597 |
| 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | -0.046653 |
| 2 1 3 1 | 6 5 1 3 | 45 59 | 16649 | -0.044682 |
| 4 2 1 2 | 7 14 2 1 | 15 95 | 19139 | -0.044682 |
| 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | -0.046653 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | 0.047597 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.195113
Printed all double excitations greater than 0.043943
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.6881 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1159 %
Double Excitation Contribution : 4.8841 %
||T1||/||T2|| : 4.4130
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 | 40 | | 0.685872 |
| 3 2 | 1 1 | 25 | | -0.685872 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | -0.046819 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | 0.046819 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.195055
Printed all double excitations greater than 0.044200
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.7009 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 68.8584 %
Double Excitation Contribution : 31.1416 %
||T1||/||T2|| : 1.4870
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 17 | | 0.828073 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 97 97 | 10849 | 0.240749 |
| 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | -0.352575 |
| 7 6 1 1 | 2 1 3 3 | 34 33 | 27916 | -0.162609 |
| 7 6 1 1 | 1 2 3 3 | 33 34 | 28029 | -0.162609 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9596
Printed all single excitations greater than 0.165962
Printed all double excitations greater than 0.111609
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= 0.797023
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.793342 21.587933
2 0.797270 21.694825
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= 0.797270
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.793342 21.587929
2 0.797270 21.694821
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -108.137155720254725
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.5879 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2472 %
Double Excitation Contribution : 4.7528 %
||T1||/||T2|| : 4.4766
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 | 40 | | 0.686070 |
| 3 2 | 1 1 | 25 | | 0.686070 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | 0.046946 |
| 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | -0.046198 |
| 2 1 3 1 | 6 5 1 3 | 45 59 | 16649 | -0.044227 |
| 4 2 1 2 | 7 14 2 1 | 15 95 | 19139 | -0.044227 |
| 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | -0.046198 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | 0.046946 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.195189
Printed all double excitations greater than 0.043602
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.6948 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1945 %
Double Excitation Contribution : 4.8055 %
||T1||/||T2|| : 4.4508
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 | 40 | | 0.686156 |
| 3 2 | 1 1 | 25 | | -0.686156 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | -0.046179 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | 0.046179 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.195135
Printed all double excitations greater than 0.043843
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.793342
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.793344 21.587989
Converged root to diff. -0.000002 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -108.141081723681140
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.5880 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2472 %
Double Excitation Contribution : 4.7528 %
||T1||/||T2|| : 4.4766
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 | 40 | | 0.686070 |
| 3 2 | 1 1 | 25 | | 0.686070 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | 0.046946 |
| 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | -0.046198 |
| 2 1 3 1 | 6 5 1 3 | 45 59 | 16649 | -0.044227 |
| 4 2 1 2 | 7 14 2 1 | 15 95 | 19139 | -0.044227 |
| 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | -0.046198 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | 0.046946 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.195189
Printed all double excitations greater than 0.043602
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 99010
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= 0.984275
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7850551807 21.3624381482
2 0.7981806987 21.7196016610
3 0.9821399548 26.7253876573
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.149370556125930
@@ 4 2 -108.136245038143883
@@ 4 3 -107.952285782060230
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.3624 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5180 %
Double Excitation Contribution (+/-): 0.3411 % / 1.1409 %
||T1||/||T2|| : 8.1533
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 | 40 | | 0.695959 |
| 3 2 | 1 1 | 25 | | 0.695959 |
+-----------------------------------------------------------------------------+
| 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1728 | 0.006139 |
| 4 2 2 1 | 7 1 1 2 | 52 16 | (-) 1732 | 0.006103 |
| 1 2 3 1 | 20 1 1 2 | 73 16 | (-) 1753 | -0.007245 |
| 1 2 3 1 | 21 1 1 2 | 74 16 | (-) 1754 | -0.006814 |
| 1 2 3 1 | 20 1 1 3 | 73 31 | (-) 3433 | -0.006485 |
| 7 2 5 1 | 1 1 2 2 | 97 16 | (+) 1777 | 0.004972 |
| 7 2 5 1 | 1 1 2 2 | 97 16 | (-) 1777 | -0.009084 |
| 7 2 5 1 | 2 1 2 2 | 98 16 | (-) 1778 | -0.009420 |
| 7 2 5 1 | 1 1 2 3 | 97 31 | (-) 3457 | -0.015769 |
| 7 2 5 1 | 2 1 2 3 | 98 31 | (-) 3458 | -0.013083 |
| 3 1 1 2 | 1 1 2 1 | 16 46 | (-) 5056 | 0.007245 |
| 3 1 1 2 | 1 1 3 1 | 31 46 | (-) 5071 | 0.006485 |
| 3 1 1 2 | 1 2 2 1 | 16 47 | (-) 5168 | 0.006814 |
| 3 1 1 2 | 1 11 2 1 | 16 56 | (-) 6176 | 0.006139 |
| 3 1 1 2 | 1 15 2 1 | 16 60 | (-) 6624 | 0.006103 |
| 4 1 2 2 | 3 9 1 1 | 48 54 | (-) 5984 | 0.006808 |
| 4 1 2 2 | 1 11 1 1 | 46 56 | (+) 6206 | 0.007821 |
| 4 1 2 2 | 1 11 1 1 | 46 56 | (-) 6206 | 0.006808 |
| 7 1 5 2 | 1 9 2 1 | 97 54 | (+) 6033 | 0.009782 |
| 7 1 5 2 | 1 9 2 1 | 97 54 | (-) 6033 | -0.013018 |
| 7 1 5 2 | 2 9 2 1 | 98 54 | (-) 6034 | -0.006960 |
| 7 1 5 2 | 1 10 2 1 | 97 55 | (+) 6145 | -0.006081 |
| 3 6 1 5 | 1 1 2 2 | 16 97 | (+) 10768 | 0.004972 |
| 3 6 1 5 | 1 1 2 2 | 16 97 | (-) 10768 | 0.009084 |
| 3 6 1 5 | 1 1 3 2 | 31 97 | (-) 10783 | 0.015769 |
| 3 6 1 5 | 1 2 2 2 | 16 98 | (-) 10880 | 0.009420 |
| 3 6 1 5 | 1 2 3 2 | 31 98 | (-) 10895 | 0.013083 |
| 4 6 2 5 | 1 1 1 2 | 46 97 | (+) 10798 | 0.009782 |
| 4 6 2 5 | 1 1 1 2 | 46 97 | (-) 10798 | 0.013018 |
| 4 6 2 5 | 2 1 1 2 | 47 97 | (+) 10799 | -0.006081 |
| 4 6 2 5 | 1 2 1 2 | 46 98 | (-) 10910 | 0.006960 |
| 4 1 1 1 | 3 5 1 3 | 3 59 | (+) 16607 | 0.016300 |
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | -0.024328 |
| 4 1 1 1 | 4 5 1 3 | 4 59 | (+) 16608 | 0.010095 |
| 4 1 1 1 | 4 5 1 3 | 4 59 | (-) 16608 | -0.010531 |
| 4 1 1 1 | 5 5 1 3 | 5 59 | (-) 16609 | 0.005627 |
| 4 1 1 1 | 7 5 1 3 | 7 59 | (+) 16611 | 0.010357 |
| 4 1 1 1 | 7 5 1 3 | 7 59 | (-) 16611 | -0.012736 |
| 4 1 1 1 | 8 5 1 3 | 8 59 | (-) 16612 | 0.004886 |
| 4 1 1 1 | 2 6 3 3 | 18 60 | (+) 16692 | 0.015299 |
| 4 1 1 1 | 2 6 3 3 | 18 60 | (-) 16692 | -0.020131 |
| 4 1 1 1 | 3 6 3 3 | 19 60 | (+) 16693 | -0.006419 |
| 4 1 1 1 | 3 6 3 3 | 19 60 | (-) 16693 | 0.008372 |
| 4 1 1 1 | 4 6 3 3 | 20 60 | (+) 16694 | -0.009301 |
| 4 1 1 1 | 4 6 3 3 | 20 60 | (-) 16694 | 0.013371 |
| 4 1 1 1 | 7 6 3 3 | 23 60 | (-) 16697 | 0.006870 |
| 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | 0.019788 |
| 3 1 2 1 | 7 5 1 3 | 31 59 | (-) 16635 | 0.008593 |
| 3 1 2 1 | 8 5 1 3 | 32 59 | (-) 16636 | 0.010537 |
| 2 1 3 1 | 10 4 1 3 | 49 58 | (+) 16583 | -0.006746 |
| 2 1 3 1 | 10 4 1 3 | 49 58 | (-) 16583 | 0.005078 |
| 2 1 3 1 | 6 5 1 3 | 45 59 | (-) 16649 | 0.018130 |
| 2 1 3 1 | 7 5 1 3 | 46 59 | (+) 16650 | -0.005666 |
| 2 1 3 1 | 7 5 1 3 | 46 59 | (-) 16650 | 0.006286 |
| 2 1 3 1 | 8 5 1 3 | 47 59 | (+) 16651 | -0.010507 |
| 2 1 3 1 | 8 5 1 3 | 47 59 | (-) 16651 | 0.011020 |
| 4 2 1 2 | 7 14 2 1 | 15 95 | (-) 19139 | 0.018130 |
| 4 2 1 2 | 8 14 2 1 | 16 95 | (-) 19140 | 0.006286 |
| 4 2 1 2 | 1 14 3 1 | 17 95 | (-) 19141 | 0.011020 |
| 4 2 1 2 | 3 15 1 1 | 3 96 | (+) 19197 | 0.015299 |
| 4 2 1 2 | 3 15 1 1 | 3 96 | (-) 19197 | -0.020131 |
| 4 2 1 2 | 4 15 1 1 | 4 96 | (+) 19198 | -0.006419 |
| 4 2 1 2 | 4 15 1 1 | 4 96 | (-) 19198 | 0.008372 |
| 4 2 1 2 | 5 15 1 1 | 5 96 | (+) 19199 | -0.009301 |
| 4 2 1 2 | 5 15 1 1 | 5 96 | (-) 19199 | 0.013371 |
| 4 2 1 2 | 8 15 1 1 | 8 96 | (-) 19202 | 0.006870 |
| 3 2 2 2 | 10 13 1 1 | 34 94 | (+) 19088 | -0.006746 |
| 3 2 2 2 | 10 13 1 1 | 34 94 | (-) 19088 | 0.005078 |
| 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | 0.019788 |
| 3 2 2 2 | 7 14 1 1 | 31 95 | (-) 19155 | 0.008593 |
| 3 2 2 2 | 8 14 1 1 | 32 95 | (-) 19156 | 0.010537 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | (+) 19112 | 0.016300 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | -0.024328 |
| 8 2 5 2 | 5 13 1 1 | 59 94 | (+) 19113 | 0.010095 |
| 8 2 5 2 | 5 13 1 1 | 59 94 | (-) 19113 | -0.010531 |
| 8 2 5 2 | 6 13 1 1 | 60 94 | (-) 19114 | -0.005627 |
| 8 2 5 2 | 8 13 1 1 | 62 94 | (+) 19116 | 0.010357 |
| 8 2 5 2 | 8 13 1 1 | 62 94 | (-) 19116 | -0.012736 |
| 8 2 5 2 | 1 13 2 1 | 63 94 | (-) 19117 | 0.004886 |
| 2 3 3 3 | 3 1 1 1 | 42 97 | (+) 19306 | 0.005666 |
| 8 3 5 3 | 7 3 2 1 | 69 99 | (+) 19473 | 0.010507 |
| 3 6 5 1 | 1 2 2 2 | 100 18 | (-) 26272 | 0.004898 |
| 3 6 5 1 | 1 1 2 3 | 100 33 | (-) 27982 | 0.016602 |
| 3 6 5 1 | 1 2 2 3 | 100 34 | (-) 28096 | 0.013937 |
| 7 2 1 5 | 2 1 2 2 | 18 100 | (-) 35538 | -0.004898 |
| 7 2 1 5 | 1 1 3 2 | 33 100 | (-) 35553 | -0.016602 |
| 7 2 1 5 | 2 1 3 2 | 34 100 | (-) 35554 | -0.013937 |
| 3 2 5 5 | 2 1 2 2 | 101 100 | (-) 35621 | -0.005341 |
| 3 2 5 5 | 1 2 2 2 | 100 101 | (-) 35734 | 0.005341 |
| 8 5 1 1 | 6 3 1 3 | 6 59 | (+) 41412 | -0.005518 |
| 7 5 2 1 | 7 5 1 3 | 31 61 | (-) 41581 | -0.006430 |
| 7 5 2 1 | 8 5 1 3 | 32 61 | (-) 41582 | -0.005862 |
| 4 6 5 2 | 7 14 2 1 | 71 98 | (+) 44285 | 0.005518 |
| 4 6 5 2 | 7 14 2 1 | 71 98 | (-) 44285 | -0.006430 |
| 4 6 5 2 | 8 14 2 1 | 72 98 | (-) 44286 | -0.005862 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.198512
Printed all double excitations greater than 0.004870
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.7196 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4024 %
Double Excitation Contribution (+/-): 0.3559 % / 1.2417 %
||T1||/||T2|| : 7.8482
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 | 40 | | 0.697704 |
| 3 2 | 1 1 | 25 | | -0.697704 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 16 16 | (-) 1696 | -0.006147 |
| 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1728 | -0.006307 |
| 4 2 2 1 | 7 1 1 2 | 52 16 | (-) 1732 | -0.006253 |
| 1 2 3 1 | 20 1 1 2 | 73 16 | (-) 1753 | 0.006308 |
| 1 2 3 1 | 21 1 1 2 | 74 16 | (-) 1754 | 0.006252 |
| 7 2 5 1 | 1 1 2 2 | 97 16 | (+) 1777 | -0.005440 |
| 7 2 5 1 | 1 1 2 2 | 97 16 | (-) 1777 | 0.009679 |
| 7 2 5 1 | 2 1 2 2 | 98 16 | (-) 1778 | 0.009802 |
| 7 2 5 1 | 1 1 2 3 | 97 31 | (-) 3457 | 0.017061 |
| 7 2 5 1 | 2 1 2 3 | 98 31 | (-) 3458 | 0.014084 |
| 3 1 1 2 | 1 1 2 1 | 16 46 | (-) 5056 | 0.006308 |
| 3 1 1 2 | 1 2 2 1 | 16 47 | (-) 5168 | 0.006252 |
| 3 1 1 2 | 1 11 2 1 | 16 56 | (-) 6176 | 0.006307 |
| 3 1 1 2 | 1 15 2 1 | 16 60 | (-) 6624 | 0.006253 |
| 4 1 2 2 | 1 9 1 1 | 46 54 | (-) 5982 | 0.005781 |
| 4 1 2 2 | 3 11 1 1 | 48 56 | (-) 6208 | 0.006058 |
| 4 1 2 2 | 1 12 1 1 | 46 57 | (+) 6318 | -0.005597 |
| 1 1 3 2 | 20 1 1 1 | 73 46 | (-) 5113 | -0.006058 |
| 7 1 5 2 | 1 9 2 1 | 97 54 | (+) 6033 | 0.010473 |
| 7 1 5 2 | 1 9 2 1 | 97 54 | (-) 6033 | -0.013718 |
| 7 1 5 2 | 2 9 2 1 | 98 54 | (+) 6034 | 0.005109 |
| 7 1 5 2 | 2 9 2 1 | 98 54 | (-) 6034 | -0.007372 |
| 7 1 5 2 | 1 10 2 1 | 97 55 | (+) 6145 | -0.006170 |
| 3 6 1 5 | 1 1 2 2 | 16 97 | (+) 10768 | 0.005440 |
| 3 6 1 5 | 1 1 2 2 | 16 97 | (-) 10768 | 0.009679 |
| 3 6 1 5 | 1 1 3 2 | 31 97 | (-) 10783 | 0.017061 |
| 3 6 1 5 | 1 2 2 2 | 16 98 | (-) 10880 | 0.009802 |
| 3 6 1 5 | 1 2 3 2 | 31 98 | (-) 10895 | 0.014084 |
| 4 6 2 5 | 1 1 1 2 | 46 97 | (+) 10798 | -0.010473 |
| 4 6 2 5 | 1 1 1 2 | 46 97 | (-) 10798 | -0.013718 |
| 4 6 2 5 | 2 1 1 2 | 47 97 | (+) 10799 | 0.006170 |
| 4 6 2 5 | 1 2 1 2 | 46 98 | (+) 10910 | -0.005109 |
| 4 6 2 5 | 1 2 1 2 | 46 98 | (-) 10910 | -0.007372 |
| 4 1 1 1 | 8 13 3 2 | 24 40 | (-) 15298 | 0.005683 |
| 4 1 1 1 | 3 5 1 3 | 3 59 | (+) 16607 | -0.016342 |
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.024641 |
| 4 1 1 1 | 4 5 1 3 | 4 59 | (+) 16608 | -0.009945 |
| 4 1 1 1 | 4 5 1 3 | 4 59 | (-) 16608 | 0.010517 |
| 4 1 1 1 | 5 5 1 3 | 5 59 | (-) 16609 | -0.005683 |
| 4 1 1 1 | 7 5 1 3 | 7 59 | (+) 16611 | -0.010386 |
| 4 1 1 1 | 7 5 1 3 | 7 59 | (-) 16611 | 0.012756 |
| 4 1 1 1 | 2 6 3 3 | 18 60 | (+) 16692 | -0.015287 |
| 4 1 1 1 | 2 6 3 3 | 18 60 | (-) 16692 | 0.020276 |
| 4 1 1 1 | 3 6 3 3 | 19 60 | (+) 16693 | 0.006404 |
| 4 1 1 1 | 3 6 3 3 | 19 60 | (-) 16693 | -0.008395 |
| 4 1 1 1 | 4 6 3 3 | 20 60 | (+) 16694 | 0.009280 |
| 4 1 1 1 | 4 6 3 3 | 20 60 | (-) 16694 | -0.013463 |
| 4 1 1 1 | 7 6 3 3 | 23 60 | (-) 16697 | -0.006930 |
| 3 1 2 1 | 15 13 1 2 | 39 40 | (-) 15313 | -0.005683 |
| 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | -0.022302 |
| 3 1 2 1 | 7 5 1 3 | 31 59 | (-) 16635 | -0.008792 |
| 3 1 2 1 | 8 5 1 3 | 32 59 | (-) 16636 | -0.010820 |
| 2 1 3 1 | 10 4 1 3 | 49 58 | (+) 16583 | 0.006860 |
| 2 1 3 1 | 10 4 1 3 | 49 58 | (-) 16583 | -0.005073 |
| 2 1 3 1 | 6 5 1 3 | 45 59 | (-) 16649 | -0.019612 |
| 2 1 3 1 | 7 5 1 3 | 46 59 | (+) 16650 | 0.005863 |
| 2 1 3 1 | 7 5 1 3 | 46 59 | (-) 16650 | -0.006118 |
| 2 1 3 1 | 8 5 1 3 | 47 59 | (+) 16651 | 0.011824 |
| 2 1 3 1 | 8 5 1 3 | 47 59 | (-) 16651 | -0.011149 |
| 4 2 1 2 | 7 14 2 1 | 15 95 | (-) 19139 | 0.019612 |
| 4 2 1 2 | 8 14 2 1 | 16 95 | (-) 19140 | 0.006118 |
| 4 2 1 2 | 1 14 3 1 | 17 95 | (-) 19141 | 0.011149 |
| 4 2 1 2 | 3 15 1 1 | 3 96 | (+) 19197 | 0.015287 |
| 4 2 1 2 | 3 15 1 1 | 3 96 | (-) 19197 | -0.020276 |
| 4 2 1 2 | 4 15 1 1 | 4 96 | (+) 19198 | -0.006404 |
| 4 2 1 2 | 4 15 1 1 | 4 96 | (-) 19198 | 0.008395 |
| 4 2 1 2 | 5 15 1 1 | 5 96 | (+) 19199 | -0.009280 |
| 4 2 1 2 | 5 15 1 1 | 5 96 | (-) 19199 | 0.013463 |
| 4 2 1 2 | 8 15 1 1 | 8 96 | (-) 19202 | 0.006930 |
| 3 2 2 2 | 10 13 1 1 | 34 94 | (+) 19088 | -0.006860 |
| 3 2 2 2 | 10 13 1 1 | 34 94 | (-) 19088 | 0.005073 |
| 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | 0.022302 |
| 3 2 2 2 | 7 14 1 1 | 31 95 | (-) 19155 | 0.008792 |
| 3 2 2 2 | 8 14 1 1 | 32 95 | (-) 19156 | 0.010820 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | (+) 19112 | 0.016342 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | -0.024641 |
| 8 2 5 2 | 5 13 1 1 | 59 94 | (+) 19113 | 0.009945 |
| 8 2 5 2 | 5 13 1 1 | 59 94 | (-) 19113 | -0.010517 |
| 8 2 5 2 | 6 13 1 1 | 60 94 | (-) 19114 | -0.005683 |
| 8 2 5 2 | 8 13 1 1 | 62 94 | (+) 19116 | 0.010386 |
| 8 2 5 2 | 8 13 1 1 | 62 94 | (-) 19116 | -0.012756 |
| 2 3 3 3 | 3 1 1 1 | 42 97 | (+) 19306 | 0.005863 |
| 8 3 5 3 | 7 3 2 1 | 69 99 | (+) 19473 | 0.011824 |
| 3 6 5 1 | 1 1 2 3 | 100 33 | (-) 27982 | 0.016809 |
| 3 6 5 1 | 1 2 2 3 | 100 34 | (-) 28096 | 0.014450 |
| 7 2 1 5 | 1 1 3 2 | 33 100 | (-) 35553 | 0.016809 |
| 7 2 1 5 | 2 1 3 2 | 34 100 | (-) 35554 | 0.014450 |
| 3 2 5 5 | 2 1 2 2 | 101 100 | (-) 35621 | 0.005420 |
| 3 2 5 5 | 1 2 2 2 | 100 101 | (-) 35734 | 0.005420 |
| 8 5 1 1 | 6 3 1 3 | 6 59 | (+) 41412 | 0.006391 |
| 7 5 2 1 | 7 5 1 3 | 31 61 | (-) 41581 | 0.006807 |
| 7 5 2 1 | 8 5 1 3 | 32 61 | (-) 41582 | 0.007389 |
| 4 6 5 2 | 7 14 2 1 | 71 98 | (+) 44285 | 0.006391 |
| 4 6 5 2 | 7 14 2 1 | 71 98 | (-) 44285 | -0.006807 |
| 4 6 5 2 | 8 14 2 1 | 72 98 | (-) 44286 | -0.007389 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9928
Printed all single excitations greater than 0.198396
Printed all double excitations greater than 0.005056
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.7254 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2057 %
Double Excitation Contribution (+/-): 0.3393 % / 1.4550 %
||T1||/||T2|| : 7.3981
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 17 | | 0.983976 |
+-----------------------------------------------------------------------------+
| 8 1 5 1 | 5 12 2 2 | 67 39 | (-) 15271 | -0.029170 |
| 8 1 1 5 | 5 10 3 2 | 21 153 | (-) 48195 | -0.034506 |
| 8 1 1 5 | 6 10 3 2 | 22 153 | (-) 48196 | -0.032411 |
| 7 1 2 5 | 13 10 1 2 | 37 153 | (-) 48211 | -0.034506 |
| 7 1 2 5 | 14 10 1 2 | 38 153 | (-) 48212 | -0.032411 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.198198
Printed all double excitations greater than 0.026790
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= 0.982140
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.785053 21.362376
2 0.798178 21.719538
3 0.982136 26.725286
Converged root to diff. 0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -107.952289509913328
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.3624 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5180 %
Double Excitation Contribution (+/-): 0.3411 % / 1.1409 %
||T1||/||T2|| : 8.1533
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 | 40 | | 0.695959 |
| 3 2 | 1 1 | 25 | | 0.695959 |
+-----------------------------------------------------------------------------+
| 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1728 | 0.006139 |
| 4 2 2 1 | 7 1 1 2 | 52 16 | (-) 1732 | 0.006103 |
| 1 2 3 1 | 20 1 1 2 | 73 16 | (-) 1753 | -0.007245 |
| 1 2 3 1 | 21 1 1 2 | 74 16 | (-) 1754 | -0.006814 |
| 1 2 3 1 | 20 1 1 3 | 73 31 | (-) 3433 | -0.006485 |
| 7 2 5 1 | 1 1 2 2 | 97 16 | (+) 1777 | 0.004972 |
| 7 2 5 1 | 1 1 2 2 | 97 16 | (-) 1777 | -0.009084 |
| 7 2 5 1 | 2 1 2 2 | 98 16 | (-) 1778 | -0.009420 |
| 7 2 5 1 | 1 1 2 3 | 97 31 | (-) 3457 | -0.015769 |
| 7 2 5 1 | 2 1 2 3 | 98 31 | (-) 3458 | -0.013083 |
| 3 1 1 2 | 1 1 2 1 | 16 46 | (-) 5056 | 0.007245 |
| 3 1 1 2 | 1 1 3 1 | 31 46 | (-) 5071 | 0.006485 |
| 3 1 1 2 | 1 2 2 1 | 16 47 | (-) 5168 | 0.006814 |
| 3 1 1 2 | 1 11 2 1 | 16 56 | (-) 6176 | 0.006139 |
| 3 1 1 2 | 1 15 2 1 | 16 60 | (-) 6624 | 0.006103 |
| 4 1 2 2 | 3 9 1 1 | 48 54 | (-) 5984 | 0.006808 |
| 4 1 2 2 | 1 11 1 1 | 46 56 | (+) 6206 | 0.007821 |
| 4 1 2 2 | 1 11 1 1 | 46 56 | (-) 6206 | 0.006808 |
| 7 1 5 2 | 1 9 2 1 | 97 54 | (+) 6033 | 0.009782 |
| 7 1 5 2 | 1 9 2 1 | 97 54 | (-) 6033 | -0.013018 |
| 7 1 5 2 | 2 9 2 1 | 98 54 | (-) 6034 | -0.006960 |
| 7 1 5 2 | 1 10 2 1 | 97 55 | (+) 6145 | -0.006081 |
| 3 6 1 5 | 1 1 2 2 | 16 97 | (+) 10768 | 0.004972 |
| 3 6 1 5 | 1 1 2 2 | 16 97 | (-) 10768 | 0.009084 |
| 3 6 1 5 | 1 1 3 2 | 31 97 | (-) 10783 | 0.015769 |
| 3 6 1 5 | 1 2 2 2 | 16 98 | (-) 10880 | 0.009420 |
| 3 6 1 5 | 1 2 3 2 | 31 98 | (-) 10895 | 0.013083 |
| 4 6 2 5 | 1 1 1 2 | 46 97 | (+) 10798 | 0.009782 |
| 4 6 2 5 | 1 1 1 2 | 46 97 | (-) 10798 | 0.013018 |
| 4 6 2 5 | 2 1 1 2 | 47 97 | (+) 10799 | -0.006081 |
| 4 6 2 5 | 1 2 1 2 | 46 98 | (-) 10910 | 0.006960 |
| 4 1 1 1 | 3 5 1 3 | 3 59 | (+) 16607 | 0.016300 |
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | -0.024328 |
| 4 1 1 1 | 4 5 1 3 | 4 59 | (+) 16608 | 0.010095 |
| 4 1 1 1 | 4 5 1 3 | 4 59 | (-) 16608 | -0.010531 |
| 4 1 1 1 | 5 5 1 3 | 5 59 | (-) 16609 | 0.005627 |
| 4 1 1 1 | 7 5 1 3 | 7 59 | (+) 16611 | 0.010357 |
| 4 1 1 1 | 7 5 1 3 | 7 59 | (-) 16611 | -0.012736 |
| 4 1 1 1 | 8 5 1 3 | 8 59 | (-) 16612 | 0.004886 |
| 4 1 1 1 | 2 6 3 3 | 18 60 | (+) 16692 | 0.015299 |
| 4 1 1 1 | 2 6 3 3 | 18 60 | (-) 16692 | -0.020131 |
| 4 1 1 1 | 3 6 3 3 | 19 60 | (+) 16693 | -0.006419 |
| 4 1 1 1 | 3 6 3 3 | 19 60 | (-) 16693 | 0.008372 |
| 4 1 1 1 | 4 6 3 3 | 20 60 | (+) 16694 | -0.009301 |
| 4 1 1 1 | 4 6 3 3 | 20 60 | (-) 16694 | 0.013371 |
| 4 1 1 1 | 7 6 3 3 | 23 60 | (-) 16697 | 0.006870 |
| 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | 0.019788 |
| 3 1 2 1 | 7 5 1 3 | 31 59 | (-) 16635 | 0.008593 |
| 3 1 2 1 | 8 5 1 3 | 32 59 | (-) 16636 | 0.010537 |
| 2 1 3 1 | 10 4 1 3 | 49 58 | (+) 16583 | -0.006746 |
| 2 1 3 1 | 10 4 1 3 | 49 58 | (-) 16583 | 0.005078 |
| 2 1 3 1 | 6 5 1 3 | 45 59 | (-) 16649 | 0.018130 |
| 2 1 3 1 | 7 5 1 3 | 46 59 | (+) 16650 | -0.005666 |
| 2 1 3 1 | 7 5 1 3 | 46 59 | (-) 16650 | 0.006286 |
| 2 1 3 1 | 8 5 1 3 | 47 59 | (+) 16651 | -0.010507 |
| 2 1 3 1 | 8 5 1 3 | 47 59 | (-) 16651 | 0.011020 |
| 4 2 1 2 | 7 14 2 1 | 15 95 | (-) 19139 | 0.018130 |
| 4 2 1 2 | 8 14 2 1 | 16 95 | (-) 19140 | 0.006286 |
| 4 2 1 2 | 1 14 3 1 | 17 95 | (-) 19141 | 0.011020 |
| 4 2 1 2 | 3 15 1 1 | 3 96 | (+) 19197 | 0.015299 |
| 4 2 1 2 | 3 15 1 1 | 3 96 | (-) 19197 | -0.020131 |
| 4 2 1 2 | 4 15 1 1 | 4 96 | (+) 19198 | -0.006419 |
| 4 2 1 2 | 4 15 1 1 | 4 96 | (-) 19198 | 0.008372 |
| 4 2 1 2 | 5 15 1 1 | 5 96 | (+) 19199 | -0.009301 |
| 4 2 1 2 | 5 15 1 1 | 5 96 | (-) 19199 | 0.013371 |
| 4 2 1 2 | 8 15 1 1 | 8 96 | (-) 19202 | 0.006870 |
| 3 2 2 2 | 10 13 1 1 | 34 94 | (+) 19088 | -0.006746 |
| 3 2 2 2 | 10 13 1 1 | 34 94 | (-) 19088 | 0.005078 |
| 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | 0.019788 |
| 3 2 2 2 | 7 14 1 1 | 31 95 | (-) 19155 | 0.008593 |
| 3 2 2 2 | 8 14 1 1 | 32 95 | (-) 19156 | 0.010537 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | (+) 19112 | 0.016300 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | -0.024328 |
| 8 2 5 2 | 5 13 1 1 | 59 94 | (+) 19113 | 0.010095 |
| 8 2 5 2 | 5 13 1 1 | 59 94 | (-) 19113 | -0.010531 |
| 8 2 5 2 | 6 13 1 1 | 60 94 | (-) 19114 | -0.005627 |
| 8 2 5 2 | 8 13 1 1 | 62 94 | (+) 19116 | 0.010357 |
| 8 2 5 2 | 8 13 1 1 | 62 94 | (-) 19116 | -0.012736 |
| 8 2 5 2 | 1 13 2 1 | 63 94 | (-) 19117 | 0.004886 |
| 2 3 3 3 | 3 1 1 1 | 42 97 | (+) 19306 | 0.005666 |
| 8 3 5 3 | 7 3 2 1 | 69 99 | (+) 19473 | 0.010507 |
| 3 6 5 1 | 1 2 2 2 | 100 18 | (-) 26272 | 0.004898 |
| 3 6 5 1 | 1 1 2 3 | 100 33 | (-) 27982 | 0.016602 |
| 3 6 5 1 | 1 2 2 3 | 100 34 | (-) 28096 | 0.013937 |
| 7 2 1 5 | 2 1 2 2 | 18 100 | (-) 35538 | -0.004898 |
| 7 2 1 5 | 1 1 3 2 | 33 100 | (-) 35553 | -0.016602 |
| 7 2 1 5 | 2 1 3 2 | 34 100 | (-) 35554 | -0.013937 |
| 3 2 5 5 | 2 1 2 2 | 101 100 | (-) 35621 | -0.005341 |
| 3 2 5 5 | 1 2 2 2 | 100 101 | (-) 35734 | 0.005341 |
| 8 5 1 1 | 6 3 1 3 | 6 59 | (+) 41412 | -0.005518 |
| 7 5 2 1 | 7 5 1 3 | 31 61 | (-) 41581 | -0.006430 |
| 7 5 2 1 | 8 5 1 3 | 32 61 | (-) 41582 | -0.005862 |
| 4 6 5 2 | 7 14 2 1 | 71 98 | (+) 44285 | 0.005518 |
| 4 6 5 2 | 7 14 2 1 | 71 98 | (-) 44285 | -0.006430 |
| 4 6 5 2 | 8 14 2 1 | 72 98 | (-) 44286 | -0.005862 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.198512
Printed all double excitations greater than 0.004870
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.7195 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4024 %
Double Excitation Contribution (+/-): 0.3559 % / 1.2417 %
||T1||/||T2|| : 7.8482
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 | 40 | | 0.697704 |
| 3 2 | 1 1 | 25 | | -0.697704 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 16 16 | (-) 1696 | -0.006147 |
| 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1728 | -0.006307 |
| 4 2 2 1 | 7 1 1 2 | 52 16 | (-) 1732 | -0.006253 |
| 1 2 3 1 | 20 1 1 2 | 73 16 | (-) 1753 | 0.006308 |
| 1 2 3 1 | 21 1 1 2 | 74 16 | (-) 1754 | 0.006252 |
| 7 2 5 1 | 1 1 2 2 | 97 16 | (+) 1777 | -0.005440 |
| 7 2 5 1 | 1 1 2 2 | 97 16 | (-) 1777 | 0.009679 |
| 7 2 5 1 | 2 1 2 2 | 98 16 | (-) 1778 | 0.009802 |
| 7 2 5 1 | 1 1 2 3 | 97 31 | (-) 3457 | 0.017061 |
| 7 2 5 1 | 2 1 2 3 | 98 31 | (-) 3458 | 0.014084 |
| 3 1 1 2 | 1 1 2 1 | 16 46 | (-) 5056 | 0.006308 |
| 3 1 1 2 | 1 2 2 1 | 16 47 | (-) 5168 | 0.006252 |
| 3 1 1 2 | 1 11 2 1 | 16 56 | (-) 6176 | 0.006307 |
| 3 1 1 2 | 1 15 2 1 | 16 60 | (-) 6624 | 0.006253 |
| 4 1 2 2 | 1 9 1 1 | 46 54 | (-) 5982 | 0.005781 |
| 4 1 2 2 | 3 11 1 1 | 48 56 | (-) 6208 | 0.006058 |
| 4 1 2 2 | 1 12 1 1 | 46 57 | (+) 6318 | -0.005597 |
| 1 1 3 2 | 20 1 1 1 | 73 46 | (-) 5113 | -0.006058 |
| 7 1 5 2 | 1 9 2 1 | 97 54 | (+) 6033 | 0.010473 |
| 7 1 5 2 | 1 9 2 1 | 97 54 | (-) 6033 | -0.013718 |
| 7 1 5 2 | 2 9 2 1 | 98 54 | (+) 6034 | 0.005109 |
| 7 1 5 2 | 2 9 2 1 | 98 54 | (-) 6034 | -0.007372 |
| 7 1 5 2 | 1 10 2 1 | 97 55 | (+) 6145 | -0.006170 |
| 3 6 1 5 | 1 1 2 2 | 16 97 | (+) 10768 | 0.005440 |
| 3 6 1 5 | 1 1 2 2 | 16 97 | (-) 10768 | 0.009679 |
| 3 6 1 5 | 1 1 3 2 | 31 97 | (-) 10783 | 0.017061 |
| 3 6 1 5 | 1 2 2 2 | 16 98 | (-) 10880 | 0.009802 |
| 3 6 1 5 | 1 2 3 2 | 31 98 | (-) 10895 | 0.014084 |
| 4 6 2 5 | 1 1 1 2 | 46 97 | (+) 10798 | -0.010473 |
| 4 6 2 5 | 1 1 1 2 | 46 97 | (-) 10798 | -0.013718 |
| 4 6 2 5 | 2 1 1 2 | 47 97 | (+) 10799 | 0.006170 |
| 4 6 2 5 | 1 2 1 2 | 46 98 | (+) 10910 | -0.005109 |
| 4 6 2 5 | 1 2 1 2 | 46 98 | (-) 10910 | -0.007372 |
| 4 1 1 1 | 8 13 3 2 | 24 40 | (-) 15298 | 0.005683 |
| 4 1 1 1 | 3 5 1 3 | 3 59 | (+) 16607 | -0.016342 |
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.024641 |
| 4 1 1 1 | 4 5 1 3 | 4 59 | (+) 16608 | -0.009945 |
| 4 1 1 1 | 4 5 1 3 | 4 59 | (-) 16608 | 0.010517 |
| 4 1 1 1 | 5 5 1 3 | 5 59 | (-) 16609 | -0.005683 |
| 4 1 1 1 | 7 5 1 3 | 7 59 | (+) 16611 | -0.010386 |
| 4 1 1 1 | 7 5 1 3 | 7 59 | (-) 16611 | 0.012756 |
| 4 1 1 1 | 2 6 3 3 | 18 60 | (+) 16692 | -0.015287 |
| 4 1 1 1 | 2 6 3 3 | 18 60 | (-) 16692 | 0.020276 |
| 4 1 1 1 | 3 6 3 3 | 19 60 | (+) 16693 | 0.006404 |
| 4 1 1 1 | 3 6 3 3 | 19 60 | (-) 16693 | -0.008395 |
| 4 1 1 1 | 4 6 3 3 | 20 60 | (+) 16694 | 0.009280 |
| 4 1 1 1 | 4 6 3 3 | 20 60 | (-) 16694 | -0.013463 |
| 4 1 1 1 | 7 6 3 3 | 23 60 | (-) 16697 | -0.006930 |
| 3 1 2 1 | 15 13 1 2 | 39 40 | (-) 15313 | -0.005683 |
| 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | -0.022302 |
| 3 1 2 1 | 7 5 1 3 | 31 59 | (-) 16635 | -0.008792 |
| 3 1 2 1 | 8 5 1 3 | 32 59 | (-) 16636 | -0.010820 |
| 2 1 3 1 | 10 4 1 3 | 49 58 | (+) 16583 | 0.006860 |
| 2 1 3 1 | 10 4 1 3 | 49 58 | (-) 16583 | -0.005073 |
| 2 1 3 1 | 6 5 1 3 | 45 59 | (-) 16649 | -0.019612 |
| 2 1 3 1 | 7 5 1 3 | 46 59 | (+) 16650 | 0.005863 |
| 2 1 3 1 | 7 5 1 3 | 46 59 | (-) 16650 | -0.006118 |
| 2 1 3 1 | 8 5 1 3 | 47 59 | (+) 16651 | 0.011824 |
| 2 1 3 1 | 8 5 1 3 | 47 59 | (-) 16651 | -0.011149 |
| 4 2 1 2 | 7 14 2 1 | 15 95 | (-) 19139 | 0.019612 |
| 4 2 1 2 | 8 14 2 1 | 16 95 | (-) 19140 | 0.006118 |
| 4 2 1 2 | 1 14 3 1 | 17 95 | (-) 19141 | 0.011149 |
| 4 2 1 2 | 3 15 1 1 | 3 96 | (+) 19197 | 0.015287 |
| 4 2 1 2 | 3 15 1 1 | 3 96 | (-) 19197 | -0.020276 |
| 4 2 1 2 | 4 15 1 1 | 4 96 | (+) 19198 | -0.006404 |
| 4 2 1 2 | 4 15 1 1 | 4 96 | (-) 19198 | 0.008395 |
| 4 2 1 2 | 5 15 1 1 | 5 96 | (+) 19199 | -0.009280 |
| 4 2 1 2 | 5 15 1 1 | 5 96 | (-) 19199 | 0.013463 |
| 4 2 1 2 | 8 15 1 1 | 8 96 | (-) 19202 | 0.006930 |
| 3 2 2 2 | 10 13 1 1 | 34 94 | (+) 19088 | -0.006860 |
| 3 2 2 2 | 10 13 1 1 | 34 94 | (-) 19088 | 0.005073 |
| 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | 0.022302 |
| 3 2 2 2 | 7 14 1 1 | 31 95 | (-) 19155 | 0.008792 |
| 3 2 2 2 | 8 14 1 1 | 32 95 | (-) 19156 | 0.010820 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | (+) 19112 | 0.016342 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | -0.024641 |
| 8 2 5 2 | 5 13 1 1 | 59 94 | (+) 19113 | 0.009945 |
| 8 2 5 2 | 5 13 1 1 | 59 94 | (-) 19113 | -0.010517 |
| 8 2 5 2 | 6 13 1 1 | 60 94 | (-) 19114 | -0.005683 |
| 8 2 5 2 | 8 13 1 1 | 62 94 | (+) 19116 | 0.010386 |
| 8 2 5 2 | 8 13 1 1 | 62 94 | (-) 19116 | -0.012756 |
| 2 3 3 3 | 3 1 1 1 | 42 97 | (+) 19306 | 0.005863 |
| 8 3 5 3 | 7 3 2 1 | 69 99 | (+) 19473 | 0.011824 |
| 3 6 5 1 | 1 1 2 3 | 100 33 | (-) 27982 | 0.016809 |
| 3 6 5 1 | 1 2 2 3 | 100 34 | (-) 28096 | 0.014450 |
| 7 2 1 5 | 1 1 3 2 | 33 100 | (-) 35553 | 0.016809 |
| 7 2 1 5 | 2 1 3 2 | 34 100 | (-) 35554 | 0.014450 |
| 3 2 5 5 | 2 1 2 2 | 101 100 | (-) 35621 | 0.005420 |
| 3 2 5 5 | 1 2 2 2 | 100 101 | (-) 35734 | 0.005420 |
| 8 5 1 1 | 6 3 1 3 | 6 59 | (+) 41412 | 0.006391 |
| 7 5 2 1 | 7 5 1 3 | 31 61 | (-) 41581 | 0.006807 |
| 7 5 2 1 | 8 5 1 3 | 32 61 | (-) 41582 | 0.007389 |
| 4 6 5 2 | 7 14 2 1 | 71 98 | (+) 44285 | 0.006391 |
| 4 6 5 2 | 7 14 2 1 | 71 98 | (-) 44285 | -0.006807 |
| 4 6 5 2 | 8 14 2 1 | 72 98 | (-) 44286 | -0.007389 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9928
Printed all single excitations greater than 0.198396
Printed all double excitations greater than 0.005056
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.7253 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2057 %
Double Excitation Contribution (+/-): 0.3393 % / 1.4550 %
||T1||/||T2|| : 7.3981
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 17 | | 0.983976 |
+-----------------------------------------------------------------------------+
| 8 1 5 1 | 5 12 2 2 | 67 39 | (-) 15271 | -0.029170 |
| 8 1 1 5 | 5 10 3 2 | 21 153 | (-) 48195 | -0.034506 |
| 8 1 1 5 | 6 10 3 2 | 22 153 | (-) 48196 | -0.032411 |
| 7 1 2 5 | 13 10 1 2 | 37 153 | (-) 48211 | -0.034506 |
| 7 1 2 5 | 14 10 1 2 | 38 153 | (-) 48212 | -0.032411 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.198198
Printed all double excitations greater than 0.026790
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= 0.798178
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.785270 21.368275
2 0.798427 21.726315
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= 0.798427
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.785270 21.368281
2 0.798428 21.726321
Converged root to diff. -0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -108.135998111897848
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.3683 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5432 %
Double Excitation Contribution (+/-): 0.3349 % / 1.1220 %
||T1||/||T2|| : 8.2245
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 | 40 | | 0.696043 |
| 3 2 | 1 1 | 25 | | 0.696043 |
+-----------------------------------------------------------------------------+
| 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1728 | 0.006114 |
| 4 2 2 1 | 7 1 1 2 | 52 16 | (-) 1732 | 0.006097 |
| 1 2 3 1 | 20 1 1 2 | 73 16 | (-) 1753 | -0.007218 |
| 1 2 3 1 | 21 1 1 2 | 74 16 | (-) 1754 | -0.006807 |
| 1 2 3 1 | 20 1 1 3 | 73 31 | (-) 3433 | -0.006450 |
| 7 2 5 1 | 1 1 2 2 | 97 16 | (+) 1777 | 0.004942 |
| 7 2 5 1 | 1 1 2 2 | 97 16 | (-) 1777 | -0.009051 |
| 7 2 5 1 | 2 1 2 2 | 98 16 | (-) 1778 | -0.009395 |
| 7 2 5 1 | 1 1 2 3 | 97 31 | (-) 3457 | -0.015527 |
| 7 2 5 1 | 2 1 2 3 | 98 31 | (-) 3458 | -0.012946 |
| 3 1 1 2 | 1 1 2 1 | 16 46 | (-) 5056 | 0.007218 |
| 3 1 1 2 | 1 1 3 1 | 31 46 | (-) 5071 | 0.006450 |
| 3 1 1 2 | 1 2 2 1 | 16 47 | (-) 5168 | 0.006807 |
| 3 1 1 2 | 1 11 2 1 | 16 56 | (-) 6176 | 0.006114 |
| 3 1 1 2 | 1 15 2 1 | 16 60 | (-) 6624 | 0.006097 |
| 4 1 2 2 | 3 9 1 1 | 48 54 | (-) 5984 | 0.006763 |
| 4 1 2 2 | 1 11 1 1 | 46 56 | (+) 6206 | 0.007759 |
| 4 1 2 2 | 1 11 1 1 | 46 56 | (-) 6206 | 0.006763 |
| 7 1 5 2 | 1 9 2 1 | 97 54 | (+) 6033 | 0.009624 |
| 7 1 5 2 | 1 9 2 1 | 97 54 | (-) 6033 | -0.012867 |
| 7 1 5 2 | 2 9 2 1 | 98 54 | (-) 6034 | -0.006900 |
| 7 1 5 2 | 1 10 2 1 | 97 55 | (+) 6145 | -0.005999 |
| 3 6 1 5 | 1 1 2 2 | 16 97 | (+) 10768 | 0.004942 |
| 3 6 1 5 | 1 1 2 2 | 16 97 | (-) 10768 | 0.009051 |
| 3 6 1 5 | 1 1 3 2 | 31 97 | (-) 10783 | 0.015527 |
| 3 6 1 5 | 1 2 2 2 | 16 98 | (-) 10880 | 0.009395 |
| 3 6 1 5 | 1 2 3 2 | 31 98 | (-) 10895 | 0.012946 |
| 4 6 2 5 | 1 1 1 2 | 46 97 | (+) 10798 | 0.009624 |
| 4 6 2 5 | 1 1 1 2 | 46 97 | (-) 10798 | 0.012867 |
| 4 6 2 5 | 2 1 1 2 | 47 97 | (+) 10799 | -0.005999 |
| 4 6 2 5 | 1 2 1 2 | 46 98 | (-) 10910 | 0.006900 |
| 4 1 1 1 | 3 5 1 3 | 3 59 | (+) 16607 | 0.016036 |
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | -0.023991 |
| 4 1 1 1 | 4 5 1 3 | 4 59 | (+) 16608 | 0.009939 |
| 4 1 1 1 | 4 5 1 3 | 4 59 | (-) 16608 | -0.010386 |
| 4 1 1 1 | 5 5 1 3 | 5 59 | (-) 16609 | 0.005591 |
| 4 1 1 1 | 7 5 1 3 | 7 59 | (+) 16611 | 0.010311 |
| 4 1 1 1 | 7 5 1 3 | 7 59 | (-) 16611 | -0.012684 |
| 4 1 1 1 | 8 5 1 3 | 8 59 | (-) 16612 | 0.004876 |
| 4 1 1 1 | 2 6 3 3 | 18 60 | (+) 16692 | 0.015054 |
| 4 1 1 1 | 2 6 3 3 | 18 60 | (-) 16692 | -0.019872 |
| 4 1 1 1 | 3 6 3 3 | 19 60 | (+) 16693 | -0.006358 |
| 4 1 1 1 | 3 6 3 3 | 19 60 | (-) 16693 | 0.008315 |
| 4 1 1 1 | 4 6 3 3 | 20 60 | (+) 16694 | -0.009245 |
| 4 1 1 1 | 4 6 3 3 | 20 60 | (-) 16694 | 0.013304 |
| 4 1 1 1 | 7 6 3 3 | 23 60 | (-) 16697 | 0.006860 |
| 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | 0.019555 |
| 3 1 2 1 | 7 5 1 3 | 31 59 | (-) 16635 | 0.008563 |
| 3 1 2 1 | 8 5 1 3 | 32 59 | (-) 16636 | 0.010497 |
| 2 1 3 1 | 10 4 1 3 | 49 58 | (+) 16583 | -0.006729 |
| 2 1 3 1 | 10 4 1 3 | 49 58 | (-) 16583 | 0.005068 |
| 2 1 3 1 | 6 5 1 3 | 45 59 | (-) 16649 | 0.017910 |
| 2 1 3 1 | 7 5 1 3 | 46 59 | (+) 16650 | -0.005640 |
| 2 1 3 1 | 7 5 1 3 | 46 59 | (-) 16650 | 0.006263 |
| 2 1 3 1 | 8 5 1 3 | 47 59 | (+) 16651 | -0.010461 |
| 2 1 3 1 | 8 5 1 3 | 47 59 | (-) 16651 | 0.010978 |
| 4 2 1 2 | 7 14 2 1 | 15 95 | (-) 19139 | 0.017910 |
| 4 2 1 2 | 8 14 2 1 | 16 95 | (-) 19140 | 0.006263 |
| 4 2 1 2 | 1 14 3 1 | 17 95 | (-) 19141 | 0.010978 |
| 4 2 1 2 | 3 15 1 1 | 3 96 | (+) 19197 | 0.015054 |
| 4 2 1 2 | 3 15 1 1 | 3 96 | (-) 19197 | -0.019872 |
| 4 2 1 2 | 4 15 1 1 | 4 96 | (+) 19198 | -0.006358 |
| 4 2 1 2 | 4 15 1 1 | 4 96 | (-) 19198 | 0.008315 |
| 4 2 1 2 | 5 15 1 1 | 5 96 | (+) 19199 | -0.009245 |
| 4 2 1 2 | 5 15 1 1 | 5 96 | (-) 19199 | 0.013304 |
| 4 2 1 2 | 8 15 1 1 | 8 96 | (-) 19202 | 0.006860 |
| 3 2 2 2 | 10 13 1 1 | 34 94 | (+) 19088 | -0.006729 |
| 3 2 2 2 | 10 13 1 1 | 34 94 | (-) 19088 | 0.005068 |
| 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | 0.019555 |
| 3 2 2 2 | 7 14 1 1 | 31 95 | (-) 19155 | 0.008563 |
| 3 2 2 2 | 8 14 1 1 | 32 95 | (-) 19156 | 0.010497 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | (+) 19112 | 0.016036 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | -0.023991 |
| 8 2 5 2 | 5 13 1 1 | 59 94 | (+) 19113 | 0.009939 |
| 8 2 5 2 | 5 13 1 1 | 59 94 | (-) 19113 | -0.010386 |
| 8 2 5 2 | 6 13 1 1 | 60 94 | (-) 19114 | -0.005591 |
| 8 2 5 2 | 8 13 1 1 | 62 94 | (+) 19116 | 0.010311 |
| 8 2 5 2 | 8 13 1 1 | 62 94 | (-) 19116 | -0.012684 |
| 8 2 5 2 | 1 13 2 1 | 63 94 | (-) 19117 | 0.004876 |
| 2 3 3 3 | 3 1 1 1 | 42 97 | (+) 19306 | 0.005640 |
| 8 3 5 3 | 7 3 2 1 | 69 99 | (+) 19473 | 0.010461 |
| 3 6 5 1 | 1 2 2 2 | 100 18 | (-) 26272 | 0.004888 |
| 3 6 5 1 | 1 1 2 3 | 100 33 | (-) 27982 | 0.016353 |
| 3 6 5 1 | 1 2 2 3 | 100 34 | (-) 28096 | 0.013790 |
| 7 2 1 5 | 2 1 2 2 | 18 100 | (-) 35538 | -0.004888 |
| 7 2 1 5 | 1 1 3 2 | 33 100 | (-) 35553 | -0.016353 |
| 7 2 1 5 | 2 1 3 2 | 34 100 | (-) 35554 | -0.013790 |
| 3 2 5 5 | 2 1 2 2 | 101 100 | (-) 35621 | -0.005323 |
| 3 2 5 5 | 1 2 2 2 | 100 101 | (-) 35734 | 0.005323 |
| 8 5 1 1 | 6 3 1 3 | 6 59 | (+) 41412 | -0.005481 |
| 7 5 2 1 | 7 5 1 3 | 31 61 | (-) 41581 | -0.006394 |
| 7 5 2 1 | 8 5 1 3 | 32 61 | (-) 41582 | -0.005842 |
| 4 6 5 2 | 7 14 2 1 | 71 98 | (+) 44285 | 0.005481 |
| 4 6 5 2 | 7 14 2 1 | 71 98 | (-) 44285 | -0.006394 |
| 4 6 5 2 | 8 14 2 1 | 72 98 | (-) 44286 | -0.005842 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.198538
Printed all double excitations greater than 0.004828
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.7263 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4301 %
Double Excitation Contribution (+/-): 0.3493 % / 1.2205 %
||T1||/||T2|| : 7.9183
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 | 40 | | 0.697804 |
| 3 2 | 1 1 | 25 | | -0.697804 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 16 16 | (-) 1696 | -0.006139 |
| 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1728 | -0.006283 |
| 4 2 2 1 | 7 1 1 2 | 52 16 | (-) 1732 | -0.006248 |
| 1 2 3 1 | 20 1 1 2 | 73 16 | (-) 1753 | 0.006283 |
| 1 2 3 1 | 21 1 1 2 | 74 16 | (-) 1754 | 0.006248 |
| 7 2 5 1 | 1 1 2 2 | 97 16 | (+) 1777 | -0.005410 |
| 7 2 5 1 | 1 1 2 2 | 97 16 | (-) 1777 | 0.009643 |
| 7 2 5 1 | 2 1 2 2 | 98 16 | (-) 1778 | 0.009774 |
| 7 2 5 1 | 1 1 2 3 | 97 31 | (-) 3457 | 0.016803 |
| 7 2 5 1 | 2 1 2 3 | 98 31 | (-) 3458 | 0.013940 |
| 3 1 1 2 | 1 1 2 1 | 16 46 | (-) 5056 | 0.006283 |
| 3 1 1 2 | 1 2 2 1 | 16 47 | (-) 5168 | 0.006248 |
| 3 1 1 2 | 1 11 2 1 | 16 56 | (-) 6176 | 0.006283 |
| 3 1 1 2 | 1 15 2 1 | 16 60 | (-) 6624 | 0.006248 |
| 4 1 2 2 | 1 9 1 1 | 46 54 | (-) 5982 | 0.005725 |
| 4 1 2 2 | 3 11 1 1 | 48 56 | (-) 6208 | 0.006040 |
| 4 1 2 2 | 1 12 1 1 | 46 57 | (+) 6318 | -0.005565 |
| 1 1 3 2 | 20 1 1 1 | 73 46 | (-) 5113 | -0.006040 |
| 7 1 5 2 | 1 9 2 1 | 97 54 | (+) 6033 | 0.010313 |
| 7 1 5 2 | 1 9 2 1 | 97 54 | (-) 6033 | -0.013541 |
| 7 1 5 2 | 2 9 2 1 | 98 54 | (+) 6034 | 0.005078 |
| 7 1 5 2 | 2 9 2 1 | 98 54 | (-) 6034 | -0.007303 |
| 7 1 5 2 | 1 10 2 1 | 97 55 | (+) 6145 | -0.006084 |
| 3 6 1 5 | 1 1 2 2 | 16 97 | (+) 10768 | 0.005410 |
| 3 6 1 5 | 1 1 2 2 | 16 97 | (-) 10768 | 0.009643 |
| 3 6 1 5 | 1 1 3 2 | 31 97 | (-) 10783 | 0.016803 |
| 3 6 1 5 | 1 2 2 2 | 16 98 | (-) 10880 | 0.009774 |
| 3 6 1 5 | 1 2 3 2 | 31 98 | (-) 10895 | 0.013940 |
| 4 6 2 5 | 1 1 1 2 | 46 97 | (+) 10798 | -0.010313 |
| 4 6 2 5 | 1 1 1 2 | 46 97 | (-) 10798 | -0.013541 |
| 4 6 2 5 | 2 1 1 2 | 47 97 | (+) 10799 | 0.006084 |
| 4 6 2 5 | 1 2 1 2 | 46 98 | (+) 10910 | -0.005078 |
| 4 6 2 5 | 1 2 1 2 | 46 98 | (-) 10910 | -0.007303 |
| 4 1 1 1 | 8 13 3 2 | 24 40 | (-) 15298 | 0.005643 |
| 4 1 1 1 | 3 5 1 3 | 3 59 | (+) 16607 | -0.016067 |
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.024297 |
| 4 1 1 1 | 4 5 1 3 | 4 59 | (+) 16608 | -0.009782 |
| 4 1 1 1 | 4 5 1 3 | 4 59 | (-) 16608 | 0.010365 |
| 4 1 1 1 | 5 5 1 3 | 5 59 | (-) 16609 | -0.005644 |
| 4 1 1 1 | 7 5 1 3 | 7 59 | (+) 16611 | -0.010338 |
| 4 1 1 1 | 7 5 1 3 | 7 59 | (-) 16611 | 0.012705 |
| 4 1 1 1 | 2 6 3 3 | 18 60 | (+) 16692 | -0.015033 |
| 4 1 1 1 | 2 6 3 3 | 18 60 | (-) 16692 | 0.020011 |
| 4 1 1 1 | 3 6 3 3 | 19 60 | (+) 16693 | 0.006339 |
| 4 1 1 1 | 3 6 3 3 | 19 60 | (-) 16693 | -0.008337 |
| 4 1 1 1 | 4 6 3 3 | 20 60 | (+) 16694 | 0.009223 |
| 4 1 1 1 | 4 6 3 3 | 20 60 | (-) 16694 | -0.013396 |
| 4 1 1 1 | 7 6 3 3 | 23 60 | (-) 16697 | -0.006920 |
| 3 1 2 1 | 15 13 1 2 | 39 40 | (-) 15313 | -0.005643 |
| 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | -0.022051 |
| 3 1 2 1 | 7 5 1 3 | 31 59 | (-) 16635 | -0.008760 |
| 3 1 2 1 | 8 5 1 3 | 32 59 | (-) 16636 | -0.010777 |
| 2 1 3 1 | 10 4 1 3 | 49 58 | (+) 16583 | 0.006843 |
| 2 1 3 1 | 10 4 1 3 | 49 58 | (-) 16583 | -0.005063 |
| 2 1 3 1 | 6 5 1 3 | 45 59 | (-) 16649 | -0.019378 |
| 2 1 3 1 | 7 5 1 3 | 46 59 | (+) 16650 | 0.005838 |
| 2 1 3 1 | 7 5 1 3 | 46 59 | (-) 16650 | -0.006095 |
| 2 1 3 1 | 8 5 1 3 | 47 59 | (+) 16651 | 0.011774 |
| 2 1 3 1 | 8 5 1 3 | 47 59 | (-) 16651 | -0.011105 |
| 4 2 1 2 | 7 14 2 1 | 15 95 | (-) 19139 | 0.019378 |
| 4 2 1 2 | 8 14 2 1 | 16 95 | (-) 19140 | 0.006095 |
| 4 2 1 2 | 1 14 3 1 | 17 95 | (-) 19141 | 0.011105 |
| 4 2 1 2 | 3 15 1 1 | 3 96 | (+) 19197 | 0.015033 |
| 4 2 1 2 | 3 15 1 1 | 3 96 | (-) 19197 | -0.020011 |
| 4 2 1 2 | 4 15 1 1 | 4 96 | (+) 19198 | -0.006339 |
| 4 2 1 2 | 4 15 1 1 | 4 96 | (-) 19198 | 0.008337 |
| 4 2 1 2 | 5 15 1 1 | 5 96 | (+) 19199 | -0.009223 |
| 4 2 1 2 | 5 15 1 1 | 5 96 | (-) 19199 | 0.013396 |
| 4 2 1 2 | 8 15 1 1 | 8 96 | (-) 19202 | 0.006920 |
| 3 2 2 2 | 10 13 1 1 | 34 94 | (+) 19088 | -0.006843 |
| 3 2 2 2 | 10 13 1 1 | 34 94 | (-) 19088 | 0.005063 |
| 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | 0.022051 |
| 3 2 2 2 | 7 14 1 1 | 31 95 | (-) 19155 | 0.008760 |
| 3 2 2 2 | 8 14 1 1 | 32 95 | (-) 19156 | 0.010777 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | (+) 19112 | 0.016067 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | -0.024297 |
| 8 2 5 2 | 5 13 1 1 | 59 94 | (+) 19113 | 0.009782 |
| 8 2 5 2 | 5 13 1 1 | 59 94 | (-) 19113 | -0.010365 |
| 8 2 5 2 | 6 13 1 1 | 60 94 | (-) 19114 | -0.005644 |
| 8 2 5 2 | 8 13 1 1 | 62 94 | (+) 19116 | 0.010338 |
| 8 2 5 2 | 8 13 1 1 | 62 94 | (-) 19116 | -0.012705 |
| 2 3 3 3 | 3 1 1 1 | 42 97 | (+) 19306 | 0.005838 |
| 8 3 5 3 | 7 3 2 1 | 69 99 | (+) 19473 | 0.011774 |
| 3 6 5 1 | 1 1 2 3 | 100 33 | (-) 27982 | 0.016539 |
| 3 6 5 1 | 1 2 2 3 | 100 34 | (-) 28096 | 0.014284 |
| 7 2 1 5 | 1 1 3 2 | 33 100 | (-) 35553 | 0.016539 |
| 7 2 1 5 | 2 1 3 2 | 34 100 | (-) 35554 | 0.014284 |
| 3 2 5 5 | 2 1 2 2 | 101 100 | (-) 35621 | 0.005398 |
| 3 2 5 5 | 1 2 2 2 | 100 101 | (-) 35734 | 0.005398 |
| 8 5 1 1 | 6 3 1 3 | 6 59 | (+) 41412 | 0.006347 |
| 7 5 2 1 | 7 5 1 3 | 31 61 | (-) 41581 | 0.006764 |
| 7 5 2 1 | 8 5 1 3 | 32 61 | (-) 41582 | 0.007360 |
| 4 6 5 2 | 7 14 2 1 | 71 98 | (+) 44285 | 0.006347 |
| 4 6 5 2 | 7 14 2 1 | 71 98 | (-) 44285 | -0.006764 |
| 4 6 5 2 | 8 14 2 1 | 72 98 | (-) 44286 | -0.007360 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9928
Printed all single excitations greater than 0.198424
Printed all double excitations greater than 0.005012
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.785270
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.785284 21.368677
Converged root to diff. -0.000015 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -108.149141283329058
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.3687 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5446 %
Double Excitation Contribution (+/-): 0.3345 % / 1.1209 %
||T1||/||T2|| : 8.2286
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 | 40 | | 0.696047 |
| 3 2 | 1 1 | 25 | | 0.696047 |
+-----------------------------------------------------------------------------+
| 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1728 | 0.006111 |
| 4 2 2 1 | 7 1 1 2 | 52 16 | (-) 1732 | 0.006097 |
| 1 2 3 1 | 20 1 1 2 | 73 16 | (-) 1753 | -0.007215 |
| 1 2 3 1 | 21 1 1 2 | 74 16 | (-) 1754 | -0.006807 |
| 1 2 3 1 | 20 1 1 3 | 73 31 | (-) 3433 | -0.006448 |
| 7 2 5 1 | 1 1 2 2 | 97 16 | (+) 1777 | 0.004940 |
| 7 2 5 1 | 1 1 2 2 | 97 16 | (-) 1777 | -0.009048 |
| 7 2 5 1 | 2 1 2 2 | 98 16 | (-) 1778 | -0.009394 |
| 7 2 5 1 | 1 1 2 3 | 97 31 | (-) 3457 | -0.015515 |
| 7 2 5 1 | 2 1 2 3 | 98 31 | (-) 3458 | -0.012940 |
| 3 1 1 2 | 1 1 2 1 | 16 46 | (-) 5056 | 0.007215 |
| 3 1 1 2 | 1 1 3 1 | 31 46 | (-) 5071 | 0.006448 |
| 3 1 1 2 | 1 2 2 1 | 16 47 | (-) 5168 | 0.006807 |
| 3 1 1 2 | 1 11 2 1 | 16 56 | (-) 6176 | 0.006111 |
| 3 1 1 2 | 1 15 2 1 | 16 60 | (-) 6624 | 0.006097 |
| 4 1 2 2 | 3 9 1 1 | 48 54 | (-) 5984 | 0.006759 |
| 4 1 2 2 | 1 11 1 1 | 46 56 | (+) 6206 | 0.007754 |
| 4 1 2 2 | 1 11 1 1 | 46 56 | (-) 6206 | 0.006759 |
| 7 1 5 2 | 1 9 2 1 | 97 54 | (+) 6033 | 0.009616 |
| 7 1 5 2 | 1 9 2 1 | 97 54 | (-) 6033 | -0.012858 |
| 7 1 5 2 | 2 9 2 1 | 98 54 | (-) 6034 | -0.006897 |
| 7 1 5 2 | 1 10 2 1 | 97 55 | (+) 6145 | -0.005995 |
| 3 6 1 5 | 1 1 2 2 | 16 97 | (+) 10768 | 0.004940 |
| 3 6 1 5 | 1 1 2 2 | 16 97 | (-) 10768 | 0.009048 |
| 3 6 1 5 | 1 1 3 2 | 31 97 | (-) 10783 | 0.015515 |
| 3 6 1 5 | 1 2 2 2 | 16 98 | (-) 10880 | 0.009394 |
| 3 6 1 5 | 1 2 3 2 | 31 98 | (-) 10895 | 0.012940 |
| 4 6 2 5 | 1 1 1 2 | 46 97 | (+) 10798 | 0.009616 |
| 4 6 2 5 | 1 1 1 2 | 46 97 | (-) 10798 | 0.012858 |
| 4 6 2 5 | 2 1 1 2 | 47 97 | (+) 10799 | -0.005995 |
| 4 6 2 5 | 1 2 1 2 | 46 98 | (-) 10910 | 0.006897 |
| 4 1 1 1 | 3 5 1 3 | 3 59 | (+) 16607 | 0.016025 |
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | -0.023976 |
| 4 1 1 1 | 4 5 1 3 | 4 59 | (+) 16608 | 0.009932 |
| 4 1 1 1 | 4 5 1 3 | 4 59 | (-) 16608 | -0.010379 |
| 4 1 1 1 | 5 5 1 3 | 5 59 | (-) 16609 | 0.005589 |
| 4 1 1 1 | 7 5 1 3 | 7 59 | (+) 16611 | 0.010307 |
| 4 1 1 1 | 7 5 1 3 | 7 59 | (-) 16611 | -0.012681 |
| 4 1 1 1 | 8 5 1 3 | 8 59 | (-) 16612 | 0.004875 |
| 4 1 1 1 | 2 6 3 3 | 18 60 | (+) 16692 | 0.015044 |
| 4 1 1 1 | 2 6 3 3 | 18 60 | (-) 16692 | -0.019861 |
| 4 1 1 1 | 3 6 3 3 | 19 60 | (+) 16693 | -0.006353 |
| 4 1 1 1 | 3 6 3 3 | 19 60 | (-) 16693 | 0.008310 |
| 4 1 1 1 | 4 6 3 3 | 20 60 | (+) 16694 | -0.009241 |
| 4 1 1 1 | 4 6 3 3 | 20 60 | (-) 16694 | 0.013301 |
| 4 1 1 1 | 7 6 3 3 | 23 60 | (-) 16697 | 0.006859 |
| 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | 0.019540 |
| 3 1 2 1 | 7 5 1 3 | 31 59 | (-) 16635 | 0.008561 |
| 3 1 2 1 | 8 5 1 3 | 32 59 | (-) 16636 | 0.010495 |
| 2 1 3 1 | 10 4 1 3 | 49 58 | (+) 16583 | -0.006725 |
| 2 1 3 1 | 10 4 1 3 | 49 58 | (-) 16583 | 0.005066 |
| 2 1 3 1 | 6 5 1 3 | 45 59 | (-) 16649 | 0.017896 |
| 2 1 3 1 | 7 5 1 3 | 46 59 | (+) 16650 | -0.005635 |
| 2 1 3 1 | 7 5 1 3 | 46 59 | (-) 16650 | 0.006261 |
| 2 1 3 1 | 8 5 1 3 | 47 59 | (+) 16651 | -0.010452 |
| 2 1 3 1 | 8 5 1 3 | 47 59 | (-) 16651 | 0.010973 |
| 4 2 1 2 | 7 14 2 1 | 15 95 | (-) 19139 | 0.017896 |
| 4 2 1 2 | 8 14 2 1 | 16 95 | (-) 19140 | 0.006261 |
| 4 2 1 2 | 1 14 3 1 | 17 95 | (-) 19141 | 0.010973 |
| 4 2 1 2 | 3 15 1 1 | 3 96 | (+) 19197 | 0.015044 |
| 4 2 1 2 | 3 15 1 1 | 3 96 | (-) 19197 | -0.019861 |
| 4 2 1 2 | 4 15 1 1 | 4 96 | (+) 19198 | -0.006353 |
| 4 2 1 2 | 4 15 1 1 | 4 96 | (-) 19198 | 0.008310 |
| 4 2 1 2 | 5 15 1 1 | 5 96 | (+) 19199 | -0.009241 |
| 4 2 1 2 | 5 15 1 1 | 5 96 | (-) 19199 | 0.013301 |
| 4 2 1 2 | 8 15 1 1 | 8 96 | (-) 19202 | 0.006859 |
| 3 2 2 2 | 10 13 1 1 | 34 94 | (+) 19088 | -0.006725 |
| 3 2 2 2 | 10 13 1 1 | 34 94 | (-) 19088 | 0.005066 |
| 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | 0.019540 |
| 3 2 2 2 | 7 14 1 1 | 31 95 | (-) 19155 | 0.008561 |
| 3 2 2 2 | 8 14 1 1 | 32 95 | (-) 19156 | 0.010495 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | (+) 19112 | 0.016025 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | -0.023976 |
| 8 2 5 2 | 5 13 1 1 | 59 94 | (+) 19113 | 0.009932 |
| 8 2 5 2 | 5 13 1 1 | 59 94 | (-) 19113 | -0.010379 |
| 8 2 5 2 | 6 13 1 1 | 60 94 | (-) 19114 | -0.005589 |
| 8 2 5 2 | 8 13 1 1 | 62 94 | (+) 19116 | 0.010307 |
| 8 2 5 2 | 8 13 1 1 | 62 94 | (-) 19116 | -0.012681 |
| 8 2 5 2 | 1 13 2 1 | 63 94 | (-) 19117 | 0.004875 |
| 2 3 3 3 | 3 1 1 1 | 42 97 | (+) 19306 | 0.005635 |
| 8 3 5 3 | 7 3 2 1 | 69 99 | (+) 19473 | 0.010452 |
| 3 6 5 1 | 1 2 2 2 | 100 18 | (-) 26272 | 0.004887 |
| 3 6 5 1 | 1 1 2 3 | 100 33 | (-) 27982 | 0.016339 |
| 3 6 5 1 | 1 2 2 3 | 100 34 | (-) 28096 | 0.013781 |
| 7 2 1 5 | 2 1 2 2 | 18 100 | (-) 35538 | -0.004887 |
| 7 2 1 5 | 1 1 3 2 | 33 100 | (-) 35553 | -0.016339 |
| 7 2 1 5 | 2 1 3 2 | 34 100 | (-) 35554 | -0.013781 |
| 3 2 5 5 | 2 1 2 2 | 101 100 | (-) 35621 | -0.005323 |
| 3 2 5 5 | 1 2 2 2 | 100 101 | (-) 35734 | 0.005323 |
| 8 5 1 1 | 6 3 1 3 | 6 59 | (+) 41412 | -0.005478 |
| 7 5 2 1 | 7 5 1 3 | 31 61 | (-) 41581 | -0.006391 |
| 7 5 2 1 | 8 5 1 3 | 32 61 | (-) 41582 | -0.005841 |
| 4 6 5 2 | 7 14 2 1 | 71 98 | (+) 44285 | 0.005478 |
| 4 6 5 2 | 7 14 2 1 | 71 98 | (-) 44285 | -0.006391 |
| 4 6 5 2 | 8 14 2 1 | 72 98 | (-) 44286 | -0.005841 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.198539
Printed all double excitations greater than 0.004826
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 59136
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.742889
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6127278269 16.6731723146
2 0.6431948353 17.5022217861
3 0.7409929802 20.1634446802
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.321697909906291
@@ 5 2 -108.291230901501137
@@ 5 3 -108.193432756668258
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6732 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2613 %
Double Excitation Contribution : 5.7387 %
||T1||/||T2|| : 4.0528
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 144 | | 0.562647 |
| 5 1 | 1 3 | 57 | | 0.743167 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | 0.080043 |
| 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.069119 |
| 5 5 1 5 | 23 3 2 2 | 51 142 | 24021 | 0.063084 |
| 1 5 5 5 | 20 2 1 2 | 136 141 | 23936 | 0.070291 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9429
Printed all single excitations greater than 0.194177
Printed all double excitations greater than 0.047911
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5022 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5396 %
Double Excitation Contribution : 7.4604 %
||T1||/||T2|| : 3.5219
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 144 | | 0.726321 |
| 1 5 | 2 2 | 145 | | -0.248532 |
| 5 1 | 1 3 | 57 | | -0.554556 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 27 2 1 1 | 143 83 | 14083 | 0.062995 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | 14250 | 0.061493 |
| 6 3 2 3 | 11 3 1 1 | 95 99 | 16755 | 0.062995 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | 16922 | 0.061493 |
| 1 5 5 5 | 20 2 1 2 | 136 141 | 23936 | 0.093862 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
Printed all single excitations greater than 0.192395
Printed all double excitations greater than 0.054627
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.1634 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2332 %
Double Excitation Contribution : 6.7668 %
||T1||/||T2|| : 3.7119
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 2 2 | 145 | | 0.914247 |
| 5 1 | 1 3 | 57 | | -0.196870 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 1 2 2 1 | 144 83 | 14084 | 0.072517 |
| 1 2 5 2 | 25 3 1 1 | 141 84 | 14251 | 0.065789 |
| 6 3 2 3 | 12 3 1 1 | 96 99 | 16756 | 0.072517 |
| 6 3 2 3 | 9 4 1 1 | 93 100 | 16923 | 0.065789 |
| 5 5 1 5 | 20 4 2 2 | 48 143 | 24188 | 0.078337 |
| 1 5 5 5 | 21 2 1 2 | 137 141 | 23937 | 0.056607 |
| 1 5 5 5 | 17 3 1 2 | 133 142 | 24103 | 0.070734 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9530
Printed all single excitations greater than 0.193115
Printed all double excitations greater than 0.052026
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.740993
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.612728 16.673172
2 0.643194 17.502196
3 0.740992 20.163415
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -108.193433864126405
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6732 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2613 %
Double Excitation Contribution : 5.7387 %
||T1||/||T2|| : 4.0528
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 144 | | 0.562633 |
| 5 1 | 1 3 | 57 | | 0.743177 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | 0.080044 |
| 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.069120 |
| 5 5 1 5 | 23 3 2 2 | 51 142 | 24021 | 0.063084 |
| 1 5 5 5 | 20 2 1 2 | 136 141 | 23936 | 0.070290 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9429
Printed all single excitations greater than 0.194177
Printed all double excitations greater than 0.047911
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5022 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5396 %
Double Excitation Contribution : 7.4604 %
||T1||/||T2|| : 3.5219
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 144 | | 0.726332 |
| 1 5 | 2 2 | 145 | | -0.248527 |
| 5 1 | 1 3 | 57 | | -0.554542 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 27 2 1 1 | 143 83 | 14083 | 0.062996 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | 14250 | 0.061493 |
| 6 3 2 3 | 11 3 1 1 | 95 99 | 16755 | 0.062996 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | 16922 | 0.061493 |
| 1 5 5 5 | 20 2 1 2 | 136 141 | 23936 | 0.093864 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
Printed all single excitations greater than 0.192395
Printed all double excitations greater than 0.054627
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.1634 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2332 %
Double Excitation Contribution : 6.7668 %
||T1||/||T2|| : 3.7119
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 2 2 | 145 | | 0.914249 |
| 5 1 | 1 3 | 57 | | -0.196865 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 1 2 2 1 | 144 83 | 14084 | 0.072517 |
| 1 2 5 2 | 25 3 1 1 | 141 84 | 14251 | 0.065789 |
| 6 3 2 3 | 12 3 1 1 | 96 99 | 16756 | 0.072517 |
| 6 3 2 3 | 9 4 1 1 | 93 100 | 16923 | 0.065789 |
| 5 5 1 5 | 20 4 2 2 | 48 143 | 24188 | 0.078337 |
| 1 5 5 5 | 21 2 1 2 | 137 141 | 23937 | 0.056607 |
| 1 5 5 5 | 17 3 1 2 | 133 142 | 24103 | 0.070734 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9530
Printed all single excitations greater than 0.193115
Printed all double excitations greater than 0.052026
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.643194
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.612782 16.674647
2 0.643249 17.503695
Converged root to diff. -0.000055 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -108.291176747032495
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6746 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3000 %
Double Excitation Contribution : 5.7000 %
||T1||/||T2|| : 4.0674
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 144 | | 0.562660 |
| 5 1 | 1 3 | 57 | | 0.743471 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | 0.079609 |
| 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.068797 |
| 5 5 1 5 | 23 3 2 2 | 51 142 | 24021 | 0.062859 |
| 1 5 5 5 | 20 2 1 2 | 136 141 | 23936 | 0.069962 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9430
Printed all single excitations greater than 0.194216
Printed all double excitations greater than 0.047749
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5037 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6069 %
Double Excitation Contribution : 7.3931 %
||T1||/||T2|| : 3.5392
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 144 | | 0.726760 |
| 1 5 | 2 2 | 145 | | -0.248633 |
| 5 1 | 1 3 | 57 | | -0.554598 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 27 2 1 1 | 143 83 | 14083 | 0.062622 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | 14250 | 0.061283 |
| 6 3 2 3 | 11 3 1 1 | 95 99 | 16755 | 0.062622 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | 16922 | 0.061283 |
| 1 5 5 5 | 20 2 1 2 | 136 141 | 23936 | 0.093125 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9600
Printed all single excitations greater than 0.192465
Printed all double excitations greater than 0.054380
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.612782
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.612801 16.675156
Converged root to diff. -0.000019 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -108.321625002426686
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6752 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3103 %
Double Excitation Contribution : 5.6897 %
||T1||/||T2|| : 4.0713
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 144 | | 0.562682 |
| 5 1 | 1 3 | 57 | | 0.743539 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | 0.079497 |
| 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.068702 |
| 5 5 1 5 | 23 3 2 2 | 51 142 | 24021 | 0.062793 |
| 1 5 5 5 | 20 2 1 2 | 136 141 | 23936 | 0.069882 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9430
Printed all single excitations greater than 0.194227
Printed all double excitations greater than 0.047706
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 118102
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.642215
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5737325058 15.6120556499
2 0.6111924822 16.6313934589
3 0.6400395838 17.4163630237
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.360693231003339
@@ 5 2 -108.323233254650447
@@ 5 3 -108.294386153058255
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6121 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9536 %
Double Excitation Contribution (+/-): 0.2128 % / 0.8336 %
||T1||/||T2|| : 9.7244
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 144 | | 0.647520 |
| 5 1 | 1 3 | 57 | | 0.642443 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 2 2 3 | 33 56 | (-) 9383 | 0.004571 |
| 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | -0.017826 |
| 5 1 1 1 | 2 2 3 3 | 58 56 | (-) 9408 | -0.004912 |
| 5 1 1 1 | 5 2 3 3 | 61 56 | (-) 9411 | -0.013185 |
| 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | 0.015267 |
| 5 1 1 1 | 17 6 2 3 | 45 60 | (-) 10075 | -0.007794 |
| 5 1 1 1 | 11 8 2 3 | 39 62 | (-) 10409 | -0.005379 |
| 6 1 2 1 | 2 2 1 3 | 86 56 | (-) 9436 | 0.009025 |
| 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | 0.015267 |
| 7 1 3 1 | 1 2 1 3 | 101 56 | (-) 9451 | 0.009025 |
| 1 1 5 1 | 26 2 1 3 | 142 56 | (-) 9492 | -0.012353 |
| 1 1 5 1 | 27 2 1 3 | 143 56 | (-) 9493 | 0.008859 |
| 1 1 5 1 | 1 2 2 3 | 144 56 | (+) 9494 | -0.007827 |
| 1 1 5 1 | 1 2 2 3 | 144 56 | (-) 9494 | 0.010157 |
| 1 1 5 1 | 3 2 2 3 | 146 56 | (-) 9496 | 0.009220 |
| 1 1 5 1 | 4 2 2 3 | 147 56 | (+) 9497 | -0.004820 |
| 1 1 5 1 | 5 2 2 3 | 148 56 | (-) 9498 | 0.005931 |
| 1 1 5 1 | 23 3 1 3 | 139 57 | (-) 9659 | -0.004828 |
| 1 1 5 1 | 14 6 1 3 | 130 60 | (-) 10160 | -0.007501 |
| 1 1 5 1 | 8 8 1 3 | 124 62 | (-) 10494 | -0.005176 |
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.012914 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.016494 |
| 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | 0.006244 |
| 5 2 1 2 | 21 6 2 1 | 49 87 | (-) 14669 | -0.004368 |
| 7 2 3 2 | 16 2 1 1 | 116 83 | (-) 14056 | 0.005001 |
| 7 2 3 2 | 13 3 1 1 | 113 84 | (-) 14223 | 0.006185 |
| 1 2 5 2 | 27 2 1 1 | 143 83 | (+) 14083 | 0.009264 |
| 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | 0.014227 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | 0.006757 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | 0.017554 |
| 1 2 5 2 | 21 4 1 1 | 137 85 | (-) 14417 | 0.006123 |
| 1 2 5 2 | 18 5 1 1 | 134 86 | (-) 14584 | -0.004794 |
| 5 3 1 3 | 12 3 3 1 | 68 99 | (-) 16728 | 0.005001 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.012914 |
| 5 3 1 3 | 9 4 3 1 | 65 100 | (-) 16895 | 0.006185 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.016494 |
| 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | 0.006244 |
| 5 3 1 3 | 1 7 1 1 | 1 103 | (-) 17341 | -0.004368 |
| 6 3 2 3 | 11 3 1 1 | 95 99 | (+) 16755 | 0.009264 |
| 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | 0.014227 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | 0.006757 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | 0.017554 |
| 6 3 2 3 | 5 5 1 1 | 89 101 | (-) 17089 | 0.006123 |
| 6 3 2 3 | 2 6 1 1 | 86 102 | (-) 17256 | -0.004794 |
| 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | 0.013181 |
| 5 5 1 5 | 10 3 1 2 | 10 142 | (-) 23980 | 0.008256 |
| 5 5 1 5 | 24 3 2 2 | 52 142 | (-) 24022 | 0.008136 |
| 5 5 1 5 | 25 3 2 2 | 53 142 | (-) 24023 | 0.005772 |
| 5 5 1 5 | 27 3 2 2 | 55 142 | (-) 24025 | 0.009438 |
| 5 5 1 5 | 1 3 3 2 | 57 142 | (-) 24027 | 0.005101 |
| 5 5 1 5 | 20 4 2 2 | 48 143 | (-) 24188 | -0.004551 |
| 5 5 1 5 | 14 6 2 2 | 42 145 | (-) 24522 | -0.006465 |
| 5 5 1 5 | 11 7 2 2 | 39 146 | (-) 24689 | 0.007038 |
| 7 5 3 5 | 15 9 1 2 | 115 148 | (-) 25105 | -0.004359 |
| 1 5 5 5 | 20 2 1 2 | 136 141 | (-) 23936 | -0.010016 |
| 1 5 5 5 | 24 2 1 2 | 140 141 | (-) 23940 | -0.010186 |
| 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | 0.013181 |
| 1 5 5 5 | 22 2 2 2 | 165 141 | (-) 23965 | 0.008256 |
| 1 5 5 5 | 17 3 1 2 | 133 142 | (-) 24103 | -0.004513 |
| 1 5 5 5 | 11 5 1 2 | 127 144 | (-) 24437 | -0.006582 |
| 1 5 5 5 | 8 6 1 2 | 124 145 | (+) 24604 | -0.004463 |
| 1 5 5 5 | 8 6 1 2 | 124 145 | (-) 24604 | 0.006328 |
| 6 2 1 1 | 15 4 2 3 | 31 34 | (-) 32183 | 0.005097 |
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.012556 |
| 2 2 5 1 | 10 3 1 3 | 94 33 | (-) 32132 | 0.009423 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (+) 33863 | -0.006863 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.010753 |
| 6 1 1 2 | 2 4 1 1 | 2 49 | (+) 33864 | -0.007044 |
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.009324 |
| 5 1 2 2 | 1 3 1 1 | 49 48 | (+) 33797 | 0.014467 |
| 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | 0.004926 |
| 5 1 2 2 | 3 3 1 1 | 51 48 | (+) 33799 | 0.007650 |
| 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | -0.008254 |
| 6 6 1 5 | 14 3 1 2 | 14 99 | (-) 39576 | -0.005476 |
| 5 6 2 5 | 13 2 1 2 | 61 98 | (-) 39509 | -0.004127 |
| 5 6 2 5 | 28 2 1 2 | 76 98 | (+) 39524 | 0.008731 |
| 5 6 2 5 | 24 4 1 2 | 72 100 | (+) 39748 | 0.005174 |
| 8 6 3 5 | 2 2 1 2 | 78 98 | (-) 39526 | 0.004868 |
| 2 6 5 5 | 4 2 2 2 | 103 98 | (-) 39551 | -0.004868 |
| 7 3 1 1 | 15 4 2 3 | 31 34 | (-) 44951 | 0.005097 |
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.012556 |
| 3 3 5 1 | 3 3 2 3 | 102 33 | (-) 44908 | 0.009423 |
| 7 1 1 3 | 1 3 3 1 | 33 56 | (+) 47461 | 0.014467 |
| 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | 0.004926 |
| 7 1 1 3 | 3 3 3 1 | 35 56 | (+) 47463 | 0.007650 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (+) 47527 | -0.006863 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.010753 |
| 3 1 5 3 | 1 3 2 1 | 100 56 | (+) 47528 | -0.007044 |
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.009324 |
| 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | -0.008254 |
| 7 7 1 5 | 14 3 1 2 | 14 99 | (-) 52344 | -0.005476 |
| 5 7 3 5 | 5 2 1 2 | 61 98 | (-) 52277 | -0.004127 |
| 5 7 3 5 | 20 2 1 2 | 76 98 | (-) 52292 | -0.004868 |
| 5 7 3 5 | 28 2 1 2 | 84 98 | (+) 52300 | 0.008731 |
| 5 7 3 5 | 24 4 1 2 | 80 100 | (+) 52524 | 0.005174 |
| 3 7 5 5 | 2 2 1 2 | 86 98 | (-) 52302 | -0.004868 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9164
Printed all single excitations greater than 0.198951
Printed all double excitations greater than 0.004092
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6314 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0983 %
Double Excitation Contribution (+/-): 0.2172 % / 0.6845 %
||T1||/||T2|| : 10.4834
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 57 | | 0.324189 |
| 6 2 | 1 1 | 85 | | -0.589883 |
| 6 2 | 2 1 | 86 | | -0.279592 |
| 7 3 | 1 1 | 101 | | -0.589883 |
| 7 3 | 2 1 | 102 | | -0.279592 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | -0.011401 |
| 5 1 1 1 | 5 2 3 3 | 61 56 | (-) 9411 | -0.007204 |
| 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | 0.005531 |
| 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | 0.005531 |
| 1 1 5 1 | 26 2 1 3 | 142 56 | (-) 9492 | -0.007329 |
| 1 1 5 1 | 27 2 1 3 | 143 56 | (-) 9493 | 0.004620 |
| 1 1 5 1 | 1 2 2 3 | 144 56 | (+) 9494 | -0.004906 |
| 1 1 5 1 | 1 2 2 3 | 144 56 | (-) 9494 | 0.005603 |
| 1 1 5 1 | 3 2 2 3 | 146 56 | (-) 9496 | 0.004465 |
| 1 1 5 1 | 14 6 1 3 | 130 60 | (-) 10160 | -0.004268 |
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.007985 |
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.009134 |
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.006756 |
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.016902 |
| 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | -0.007001 |
| 5 2 1 2 | 7 3 3 1 | 63 84 | (-) 14173 | -0.004517 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.006088 |
| 1 2 5 2 | 3 2 1 1 | 119 83 | (+) 14059 | 0.004055 |
| 1 2 5 2 | 27 2 1 1 | 143 83 | (+) 14083 | -0.006519 |
| 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | 0.008063 |
| 1 2 5 2 | 1 2 2 1 | 144 83 | (+) 14084 | -0.006558 |
| 1 2 5 2 | 1 2 2 1 | 144 83 | (-) 14084 | 0.006813 |
| 1 2 5 2 | 3 2 2 1 | 146 83 | (-) 14086 | 0.005420 |
| 1 2 5 2 | 4 2 2 1 | 147 83 | (+) 14087 | -0.005485 |
| 1 2 5 2 | 4 2 2 1 | 147 83 | (-) 14087 | 0.004688 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.011804 |
| 5 3 1 3 | 15 3 3 1 | 71 99 | (+) 16731 | 0.004055 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.016902 |
| 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | -0.007001 |
| 5 3 1 3 | 15 4 1 1 | 15 100 | (-) 16845 | -0.004517 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.006088 |
| 6 3 2 3 | 11 3 1 1 | 95 99 | (+) 16755 | -0.006519 |
| 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | 0.008063 |
| 6 3 2 3 | 12 3 1 1 | 96 99 | (+) 16756 | -0.006558 |
| 6 3 2 3 | 12 3 1 1 | 96 99 | (-) 16756 | 0.006813 |
| 6 3 2 3 | 14 3 1 1 | 98 99 | (-) 16758 | 0.005420 |
| 6 3 2 3 | 15 3 1 1 | 99 99 | (+) 16759 | -0.005485 |
| 6 3 2 3 | 15 3 1 1 | 99 99 | (-) 16759 | 0.004688 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.008440 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | -0.009134 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.007573 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.006756 |
| 1 3 5 3 | 10 3 1 1 | 126 99 | (+) 16786 | 0.004428 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.011804 |
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.007985 |
| 5 5 1 5 | 23 3 2 2 | 51 142 | (-) 24021 | 0.004182 |
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.007148 |
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | -0.005994 |
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | 0.007147 |
| 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | 0.005993 |
| 6 2 1 1 | 14 3 1 2 | 14 18 | (-) 30342 | -0.004230 |
| 6 2 1 1 | 7 3 3 2 | 39 18 | (-) 30367 | 0.004230 |
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | 0.007483 |
| 6 2 1 1 | 2 3 3 3 | 34 33 | (-) 32072 | 0.005290 |
| 6 2 1 1 | 7 4 1 3 | 7 34 | (-) 32159 | 0.006098 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | 0.004539 |
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.006206 |
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.007090 |
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.007483 |
| 2 2 5 1 | 10 3 1 3 | 94 33 | (-) 32132 | 0.006506 |
| 2 2 5 1 | 12 3 1 3 | 96 33 | (-) 32134 | -0.006098 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.011371 |
| 6 1 1 2 | 2 4 1 1 | 2 49 | (+) 33864 | -0.007430 |
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.010561 |
| 5 1 2 2 | 1 3 1 1 | 49 48 | (+) 33797 | 0.008504 |
| 5 1 2 2 | 3 3 1 1 | 51 48 | (+) 33799 | 0.004865 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | -0.005638 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | 0.006432 |
| 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | 0.005311 |
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.007282 |
| 2 1 5 2 | 11 6 2 1 | 110 51 | (-) 34200 | 0.005217 |
| 2 1 5 2 | 6 8 2 1 | 105 53 | (-) 34423 | 0.004172 |
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.004709 |
| 2 1 5 2 | 3 10 2 1 | 102 55 | (-) 34648 | 0.003839 |
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | 0.005373 |
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.007280 |
| 5 4 2 3 | 12 4 1 1 | 60 76 | (-) 37000 | 0.005215 |
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | -0.004711 |
| 5 4 2 3 | 10 5 1 1 | 58 77 | (-) 37112 | -0.003840 |
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | 0.007147 |
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | 0.005993 |
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.007148 |
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | 0.005994 |
| 7 3 1 1 | 12 3 1 2 | 12 18 | (-) 43108 | 0.004230 |
| 7 3 1 1 | 6 3 2 2 | 22 18 | (-) 43118 | 0.004230 |
| 7 3 1 1 | 2 3 3 3 | 34 33 | (-) 44840 | 0.005290 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | 0.004539 |
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.006206 |
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | 0.007483 |
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.007090 |
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.007483 |
| 3 3 5 1 | 10 3 1 3 | 94 33 | (-) 44900 | 0.006098 |
| 3 3 5 1 | 3 3 2 3 | 102 33 | (-) 44908 | 0.006506 |
| 3 3 5 1 | 5 3 2 3 | 104 33 | (-) 44910 | 0.006098 |
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.007280 |
| 7 4 1 2 | 2 4 1 1 | 2 49 | (-) 46632 | 0.005215 |
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | -0.004711 |
| 3 4 5 2 | 15 4 2 1 | 114 49 | (-) 46744 | -0.003840 |
| 7 1 1 3 | 1 3 3 1 | 33 56 | (+) 47461 | 0.008504 |
| 7 1 1 3 | 3 3 3 1 | 35 56 | (+) 47463 | 0.004865 |
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.005374 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.011371 |
| 3 1 5 3 | 1 3 2 1 | 100 56 | (+) 47528 | -0.007430 |
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.010561 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | -0.005638 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.006432 |
| 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | 0.005311 |
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.007282 |
| 3 1 5 3 | 10 6 1 1 | 94 59 | (-) 47864 | -0.005217 |
| 3 1 5 3 | 5 8 1 1 | 89 61 | (-) 48087 | 0.004172 |
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.004709 |
| 3 1 5 3 | 2 10 1 1 | 86 63 | (-) 48312 | -0.003839 |
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | -0.008440 |
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.007573 |
| 8 2 1 3 | 5 1 3 1 | 21 40 | (+) 56755 | -0.004428 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.199096
Printed all double excitations greater than 0.003798
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.4164 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8180 %
Double Excitation Contribution (+/-): 0.4448 % / 1.7372 %
||T1||/||T2|| : 6.6956
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 144 | | 0.710064 |
| 1 5 | 2 2 | 145 | | -0.302173 |
| 5 1 | 1 3 | 57 | | -0.592908 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | 0.031252 |
| 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | 0.034421 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | 0.029575 |
| 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | 0.034421 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | 0.029575 |
| 5 5 1 5 | 23 3 2 2 | 51 142 | (-) 24021 | -0.032622 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.197806
Printed all double excitations greater than 0.029543
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.640040
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.573730 15.611997
2 0.611192 16.631382
3 0.640033 17.416191
Converged root to diff. 0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -108.294392471688809
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6120 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9536 %
Double Excitation Contribution (+/-): 0.2128 % / 0.8337 %
||T1||/||T2|| : 9.7243
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 144 | | 0.647521 |
| 5 1 | 1 3 | 57 | | 0.642457 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 2 2 3 | 33 56 | (-) 9383 | 0.004572 |
| 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | -0.017826 |
| 5 1 1 1 | 2 2 3 3 | 58 56 | (-) 9408 | -0.004912 |
| 5 1 1 1 | 5 2 3 3 | 61 56 | (-) 9411 | -0.013186 |
| 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | 0.015268 |
| 5 1 1 1 | 17 6 2 3 | 45 60 | (-) 10075 | -0.007794 |
| 5 1 1 1 | 11 8 2 3 | 39 62 | (-) 10409 | -0.005379 |
| 6 1 2 1 | 2 2 1 3 | 86 56 | (-) 9436 | 0.009026 |
| 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | 0.015268 |
| 7 1 3 1 | 1 2 1 3 | 101 56 | (-) 9451 | 0.009026 |
| 1 1 5 1 | 26 2 1 3 | 142 56 | (-) 9492 | -0.012353 |
| 1 1 5 1 | 27 2 1 3 | 143 56 | (-) 9493 | 0.008859 |
| 1 1 5 1 | 1 2 2 3 | 144 56 | (+) 9494 | -0.007828 |
| 1 1 5 1 | 1 2 2 3 | 144 56 | (-) 9494 | 0.010157 |
| 1 1 5 1 | 3 2 2 3 | 146 56 | (-) 9496 | 0.009220 |
| 1 1 5 1 | 4 2 2 3 | 147 56 | (+) 9497 | -0.004820 |
| 1 1 5 1 | 5 2 2 3 | 148 56 | (-) 9498 | 0.005931 |
| 1 1 5 1 | 23 3 1 3 | 139 57 | (-) 9659 | -0.004828 |
| 1 1 5 1 | 14 6 1 3 | 130 60 | (-) 10160 | -0.007501 |
| 1 1 5 1 | 8 8 1 3 | 124 62 | (-) 10494 | -0.005176 |
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.012914 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.016494 |
| 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | 0.006244 |
| 5 2 1 2 | 21 6 2 1 | 49 87 | (-) 14669 | -0.004368 |
| 7 2 3 2 | 16 2 1 1 | 116 83 | (-) 14056 | 0.005001 |
| 7 2 3 2 | 13 3 1 1 | 113 84 | (-) 14223 | 0.006185 |
| 1 2 5 2 | 27 2 1 1 | 143 83 | (+) 14083 | 0.009264 |
| 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | 0.014227 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | 0.006757 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | 0.017553 |
| 1 2 5 2 | 21 4 1 1 | 137 85 | (-) 14417 | 0.006122 |
| 1 2 5 2 | 18 5 1 1 | 134 86 | (-) 14584 | -0.004794 |
| 5 3 1 3 | 12 3 3 1 | 68 99 | (-) 16728 | 0.005001 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.012914 |
| 5 3 1 3 | 9 4 3 1 | 65 100 | (-) 16895 | 0.006185 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.016494 |
| 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | 0.006244 |
| 5 3 1 3 | 1 7 1 1 | 1 103 | (-) 17341 | -0.004368 |
| 6 3 2 3 | 11 3 1 1 | 95 99 | (+) 16755 | 0.009264 |
| 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | 0.014227 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | 0.006757 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | 0.017553 |
| 6 3 2 3 | 5 5 1 1 | 89 101 | (-) 17089 | 0.006122 |
| 6 3 2 3 | 2 6 1 1 | 86 102 | (-) 17256 | -0.004794 |
| 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | 0.013181 |
| 5 5 1 5 | 10 3 1 2 | 10 142 | (-) 23980 | 0.008256 |
| 5 5 1 5 | 24 3 2 2 | 52 142 | (-) 24022 | 0.008136 |
| 5 5 1 5 | 25 3 2 2 | 53 142 | (-) 24023 | 0.005772 |
| 5 5 1 5 | 27 3 2 2 | 55 142 | (-) 24025 | 0.009438 |
| 5 5 1 5 | 1 3 3 2 | 57 142 | (-) 24027 | 0.005101 |
| 5 5 1 5 | 20 4 2 2 | 48 143 | (-) 24188 | -0.004551 |
| 5 5 1 5 | 14 6 2 2 | 42 145 | (-) 24522 | -0.006465 |
| 5 5 1 5 | 11 7 2 2 | 39 146 | (-) 24689 | 0.007038 |
| 7 5 3 5 | 15 9 1 2 | 115 148 | (-) 25105 | -0.004359 |
| 1 5 5 5 | 20 2 1 2 | 136 141 | (-) 23936 | -0.010016 |
| 1 5 5 5 | 24 2 1 2 | 140 141 | (-) 23940 | -0.010186 |
| 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | 0.013181 |
| 1 5 5 5 | 22 2 2 2 | 165 141 | (-) 23965 | 0.008256 |
| 1 5 5 5 | 17 3 1 2 | 133 142 | (-) 24103 | -0.004513 |
| 1 5 5 5 | 11 5 1 2 | 127 144 | (-) 24437 | -0.006582 |
| 1 5 5 5 | 8 6 1 2 | 124 145 | (+) 24604 | -0.004463 |
| 1 5 5 5 | 8 6 1 2 | 124 145 | (-) 24604 | 0.006328 |
| 6 2 1 1 | 15 4 2 3 | 31 34 | (-) 32183 | 0.005097 |
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.012556 |
| 2 2 5 1 | 10 3 1 3 | 94 33 | (-) 32132 | 0.009423 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (+) 33863 | -0.006863 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.010753 |
| 6 1 1 2 | 2 4 1 1 | 2 49 | (+) 33864 | -0.007044 |
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.009324 |
| 5 1 2 2 | 1 3 1 1 | 49 48 | (+) 33797 | 0.014467 |
| 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | 0.004926 |
| 5 1 2 2 | 3 3 1 1 | 51 48 | (+) 33799 | 0.007650 |
| 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | -0.008254 |
| 6 6 1 5 | 14 3 1 2 | 14 99 | (-) 39576 | -0.005476 |
| 5 6 2 5 | 13 2 1 2 | 61 98 | (-) 39509 | -0.004127 |
| 5 6 2 5 | 28 2 1 2 | 76 98 | (+) 39524 | 0.008731 |
| 5 6 2 5 | 24 4 1 2 | 72 100 | (+) 39748 | 0.005174 |
| 8 6 3 5 | 2 2 1 2 | 78 98 | (-) 39526 | 0.004868 |
| 2 6 5 5 | 4 2 2 2 | 103 98 | (-) 39551 | -0.004868 |
| 7 3 1 1 | 15 4 2 3 | 31 34 | (-) 44951 | 0.005097 |
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.012556 |
| 3 3 5 1 | 3 3 2 3 | 102 33 | (-) 44908 | 0.009423 |
| 7 1 1 3 | 1 3 3 1 | 33 56 | (+) 47461 | 0.014467 |
| 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | 0.004926 |
| 7 1 1 3 | 3 3 3 1 | 35 56 | (+) 47463 | 0.007650 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (+) 47527 | -0.006863 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.010753 |
| 3 1 5 3 | 1 3 2 1 | 100 56 | (+) 47528 | -0.007044 |
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.009324 |
| 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | -0.008254 |
| 7 7 1 5 | 14 3 1 2 | 14 99 | (-) 52344 | -0.005476 |
| 5 7 3 5 | 5 2 1 2 | 61 98 | (-) 52277 | -0.004127 |
| 5 7 3 5 | 20 2 1 2 | 76 98 | (-) 52292 | -0.004868 |
| 5 7 3 5 | 28 2 1 2 | 84 98 | (+) 52300 | 0.008731 |
| 5 7 3 5 | 24 4 1 2 | 80 100 | (+) 52524 | 0.005174 |
| 3 7 5 5 | 2 2 1 2 | 86 98 | (-) 52302 | -0.004868 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9164
Printed all single excitations greater than 0.198951
Printed all double excitations greater than 0.004092
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6314 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0983 %
Double Excitation Contribution (+/-): 0.2172 % / 0.6845 %
||T1||/||T2|| : 10.4833
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 57 | | 0.324208 |
| 6 2 | 1 1 | 85 | | -0.589881 |
| 6 2 | 2 1 | 86 | | -0.279591 |
| 7 3 | 1 1 | 101 | | -0.589881 |
| 7 3 | 2 1 | 102 | | -0.279591 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | -0.011402 |
| 5 1 1 1 | 5 2 3 3 | 61 56 | (-) 9411 | -0.007205 |
| 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | 0.005531 |
| 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | 0.005531 |
| 1 1 5 1 | 26 2 1 3 | 142 56 | (-) 9492 | -0.007330 |
| 1 1 5 1 | 27 2 1 3 | 143 56 | (-) 9493 | 0.004620 |
| 1 1 5 1 | 1 2 2 3 | 144 56 | (+) 9494 | -0.004907 |
| 1 1 5 1 | 1 2 2 3 | 144 56 | (-) 9494 | 0.005603 |
| 1 1 5 1 | 3 2 2 3 | 146 56 | (-) 9496 | 0.004465 |
| 1 1 5 1 | 14 6 1 3 | 130 60 | (-) 10160 | -0.004269 |
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.007985 |
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.009134 |
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.006756 |
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.016903 |
| 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | -0.007001 |
| 5 2 1 2 | 7 3 3 1 | 63 84 | (-) 14173 | -0.004517 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.006089 |
| 1 2 5 2 | 3 2 1 1 | 119 83 | (+) 14059 | 0.004055 |
| 1 2 5 2 | 27 2 1 1 | 143 83 | (+) 14083 | -0.006520 |
| 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | 0.008062 |
| 1 2 5 2 | 1 2 2 1 | 144 83 | (+) 14084 | -0.006558 |
| 1 2 5 2 | 1 2 2 1 | 144 83 | (-) 14084 | 0.006813 |
| 1 2 5 2 | 3 2 2 1 | 146 83 | (-) 14086 | 0.005420 |
| 1 2 5 2 | 4 2 2 1 | 147 83 | (+) 14087 | -0.005485 |
| 1 2 5 2 | 4 2 2 1 | 147 83 | (-) 14087 | 0.004687 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.011804 |
| 5 3 1 3 | 15 3 3 1 | 71 99 | (+) 16731 | 0.004055 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.016903 |
| 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | -0.007001 |
| 5 3 1 3 | 15 4 1 1 | 15 100 | (-) 16845 | -0.004517 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.006089 |
| 6 3 2 3 | 11 3 1 1 | 95 99 | (+) 16755 | -0.006520 |
| 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | 0.008062 |
| 6 3 2 3 | 12 3 1 1 | 96 99 | (+) 16756 | -0.006558 |
| 6 3 2 3 | 12 3 1 1 | 96 99 | (-) 16756 | 0.006813 |
| 6 3 2 3 | 14 3 1 1 | 98 99 | (-) 16758 | 0.005420 |
| 6 3 2 3 | 15 3 1 1 | 99 99 | (+) 16759 | -0.005485 |
| 6 3 2 3 | 15 3 1 1 | 99 99 | (-) 16759 | 0.004687 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.008440 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | -0.009134 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.007573 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.006756 |
| 1 3 5 3 | 10 3 1 1 | 126 99 | (+) 16786 | 0.004428 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.011804 |
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.007985 |
| 5 5 1 5 | 23 3 2 2 | 51 142 | (-) 24021 | 0.004183 |
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.007148 |
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | -0.005994 |
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | 0.007147 |
| 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | 0.005993 |
| 6 2 1 1 | 14 3 1 2 | 14 18 | (-) 30342 | -0.004230 |
| 6 2 1 1 | 7 3 3 2 | 39 18 | (-) 30367 | 0.004230 |
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | 0.007483 |
| 6 2 1 1 | 2 3 3 3 | 34 33 | (-) 32072 | 0.005291 |
| 6 2 1 1 | 7 4 1 3 | 7 34 | (-) 32159 | 0.006098 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | 0.004539 |
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.006207 |
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.007090 |
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.007483 |
| 2 2 5 1 | 10 3 1 3 | 94 33 | (-) 32132 | 0.006505 |
| 2 2 5 1 | 12 3 1 3 | 96 33 | (-) 32134 | -0.006098 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.011371 |
| 6 1 1 2 | 2 4 1 1 | 2 49 | (+) 33864 | -0.007431 |
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.010561 |
| 5 1 2 2 | 1 3 1 1 | 49 48 | (+) 33797 | 0.008505 |
| 5 1 2 2 | 3 3 1 1 | 51 48 | (+) 33799 | 0.004865 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | -0.005638 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | 0.006432 |
| 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | 0.005311 |
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.007282 |
| 2 1 5 2 | 11 6 2 1 | 110 51 | (-) 34200 | 0.005216 |
| 2 1 5 2 | 6 8 2 1 | 105 53 | (-) 34423 | 0.004172 |
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.004709 |
| 2 1 5 2 | 3 10 2 1 | 102 55 | (-) 34648 | 0.003839 |
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | 0.005373 |
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.007280 |
| 5 4 2 3 | 12 4 1 1 | 60 76 | (-) 37000 | 0.005215 |
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | -0.004711 |
| 5 4 2 3 | 10 5 1 1 | 58 77 | (-) 37112 | -0.003840 |
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | 0.007147 |
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | 0.005993 |
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.007148 |
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | 0.005994 |
| 7 3 1 1 | 12 3 1 2 | 12 18 | (-) 43108 | 0.004230 |
| 7 3 1 1 | 6 3 2 2 | 22 18 | (-) 43118 | 0.004230 |
| 7 3 1 1 | 2 3 3 3 | 34 33 | (-) 44840 | 0.005291 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | 0.004539 |
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.006207 |
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | 0.007483 |
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.007090 |
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.007483 |
| 3 3 5 1 | 10 3 1 3 | 94 33 | (-) 44900 | 0.006098 |
| 3 3 5 1 | 3 3 2 3 | 102 33 | (-) 44908 | 0.006505 |
| 3 3 5 1 | 5 3 2 3 | 104 33 | (-) 44910 | 0.006098 |
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.007280 |
| 7 4 1 2 | 2 4 1 1 | 2 49 | (-) 46632 | 0.005215 |
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | -0.004711 |
| 3 4 5 2 | 15 4 2 1 | 114 49 | (-) 46744 | -0.003840 |
| 7 1 1 3 | 1 3 3 1 | 33 56 | (+) 47461 | 0.008505 |
| 7 1 1 3 | 3 3 3 1 | 35 56 | (+) 47463 | 0.004865 |
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.005374 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.011371 |
| 3 1 5 3 | 1 3 2 1 | 100 56 | (+) 47528 | -0.007431 |
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.010561 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | -0.005638 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.006432 |
| 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | 0.005311 |
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.007282 |
| 3 1 5 3 | 10 6 1 1 | 94 59 | (-) 47864 | -0.005216 |
| 3 1 5 3 | 5 8 1 1 | 89 61 | (-) 48087 | 0.004172 |
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.004709 |
| 3 1 5 3 | 2 10 1 1 | 86 63 | (-) 48312 | -0.003839 |
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | -0.008440 |
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.007573 |
| 8 2 1 3 | 5 1 3 1 | 21 40 | (+) 56755 | -0.004428 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.199096
Printed all double excitations greater than 0.003798
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.4162 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8181 %
Double Excitation Contribution (+/-): 0.4448 % / 1.7372 %
||T1||/||T2|| : 6.6956
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 144 | | 0.710075 |
| 1 5 | 2 2 | 145 | | -0.302170 |
| 5 1 | 1 3 | 57 | | -0.592891 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | 0.031252 |
| 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | 0.034421 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | 0.029575 |
| 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | 0.034421 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | 0.029575 |
| 5 5 1 5 | 23 3 2 2 | 51 142 | (-) 24021 | -0.032622 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.197806
Printed all double excitations greater than 0.029543
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.611192
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.573735 15.612114
2 0.611214 16.631977
Converged root to diff. -0.000022 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -108.323211817544973
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6121 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9551 %
Double Excitation Contribution (+/-): 0.2124 % / 0.8325 %
||T1||/||T2|| : 9.7314
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 144 | | 0.647550 |
| 5 1 | 1 3 | 57 | | 0.642560 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 2 2 3 | 33 56 | (-) 9383 | 0.004569 |
| 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | -0.017795 |
| 5 1 1 1 | 2 2 3 3 | 58 56 | (-) 9408 | -0.004902 |
| 5 1 1 1 | 5 2 3 3 | 61 56 | (-) 9411 | -0.013181 |
| 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | 0.015245 |
| 5 1 1 1 | 17 6 2 3 | 45 60 | (-) 10075 | -0.007790 |
| 5 1 1 1 | 11 8 2 3 | 39 62 | (-) 10409 | -0.005378 |
| 6 1 2 1 | 2 2 1 3 | 86 56 | (-) 9436 | 0.009021 |
| 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | 0.015245 |
| 7 1 3 1 | 1 2 1 3 | 101 56 | (-) 9451 | 0.009021 |
| 1 1 5 1 | 26 2 1 3 | 142 56 | (-) 9492 | -0.012333 |
| 1 1 5 1 | 27 2 1 3 | 143 56 | (-) 9493 | 0.008851 |
| 1 1 5 1 | 1 2 2 3 | 144 56 | (+) 9494 | -0.007820 |
| 1 1 5 1 | 1 2 2 3 | 144 56 | (-) 9494 | 0.010152 |
| 1 1 5 1 | 3 2 2 3 | 146 56 | (-) 9496 | 0.009219 |
| 1 1 5 1 | 4 2 2 3 | 147 56 | (+) 9497 | -0.004818 |
| 1 1 5 1 | 5 2 2 3 | 148 56 | (-) 9498 | 0.005932 |
| 1 1 5 1 | 23 3 1 3 | 139 57 | (-) 9659 | -0.004824 |
| 1 1 5 1 | 14 6 1 3 | 130 60 | (-) 10160 | -0.007499 |
| 1 1 5 1 | 8 8 1 3 | 124 62 | (-) 10494 | -0.005177 |
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.012907 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.016487 |
| 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | 0.006244 |
| 5 2 1 2 | 21 6 2 1 | 49 87 | (-) 14669 | -0.004368 |
| 7 2 3 2 | 16 2 1 1 | 116 83 | (-) 14056 | 0.004999 |
| 7 2 3 2 | 13 3 1 1 | 113 84 | (-) 14223 | 0.006183 |
| 1 2 5 2 | 27 2 1 1 | 143 83 | (+) 14083 | 0.009253 |
| 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | 0.014219 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | 0.006756 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | 0.017543 |
| 1 2 5 2 | 21 4 1 1 | 137 85 | (-) 14417 | 0.006121 |
| 1 2 5 2 | 18 5 1 1 | 134 86 | (-) 14584 | -0.004793 |
| 5 3 1 3 | 12 3 3 1 | 68 99 | (-) 16728 | 0.004999 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.012907 |
| 5 3 1 3 | 9 4 3 1 | 65 100 | (-) 16895 | 0.006183 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.016487 |
| 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | 0.006244 |
| 5 3 1 3 | 1 7 1 1 | 1 103 | (-) 17341 | -0.004368 |
| 6 3 2 3 | 11 3 1 1 | 95 99 | (+) 16755 | 0.009253 |
| 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | 0.014219 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | 0.006756 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | 0.017543 |
| 6 3 2 3 | 5 5 1 1 | 89 101 | (-) 17089 | 0.006121 |
| 6 3 2 3 | 2 6 1 1 | 86 102 | (-) 17256 | -0.004793 |
| 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | 0.013167 |
| 5 5 1 5 | 10 3 1 2 | 10 142 | (-) 23980 | 0.008253 |
| 5 5 1 5 | 24 3 2 2 | 52 142 | (-) 24022 | 0.008128 |
| 5 5 1 5 | 25 3 2 2 | 53 142 | (-) 24023 | 0.005770 |
| 5 5 1 5 | 27 3 2 2 | 55 142 | (-) 24025 | 0.009435 |
| 5 5 1 5 | 1 3 3 2 | 57 142 | (-) 24027 | 0.005101 |
| 5 5 1 5 | 20 4 2 2 | 48 143 | (-) 24188 | -0.004546 |
| 5 5 1 5 | 14 6 2 2 | 42 145 | (-) 24522 | -0.006462 |
| 5 5 1 5 | 11 7 2 2 | 39 146 | (-) 24689 | 0.007037 |
| 7 5 3 5 | 15 9 1 2 | 115 148 | (-) 25105 | -0.004358 |
| 1 5 5 5 | 20 2 1 2 | 136 141 | (-) 23936 | -0.010004 |
| 1 5 5 5 | 24 2 1 2 | 140 141 | (-) 23940 | -0.010181 |
| 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | 0.013167 |
| 1 5 5 5 | 22 2 2 2 | 165 141 | (-) 23965 | 0.008253 |
| 1 5 5 5 | 17 3 1 2 | 133 142 | (-) 24103 | -0.004511 |
| 1 5 5 5 | 11 5 1 2 | 127 144 | (-) 24437 | -0.006577 |
| 1 5 5 5 | 8 6 1 2 | 124 145 | (+) 24604 | -0.004460 |
| 1 5 5 5 | 8 6 1 2 | 124 145 | (-) 24604 | 0.006325 |
| 6 2 1 1 | 15 4 2 3 | 31 34 | (-) 32183 | 0.005091 |
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.012546 |
| 2 2 5 1 | 10 3 1 3 | 94 33 | (-) 32132 | 0.009420 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (+) 33863 | -0.006855 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.010747 |
| 6 1 1 2 | 2 4 1 1 | 2 49 | (+) 33864 | -0.007042 |
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.009322 |
| 5 1 2 2 | 1 3 1 1 | 49 48 | (+) 33797 | 0.014443 |
| 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | 0.004921 |
| 5 1 2 2 | 3 3 1 1 | 51 48 | (+) 33799 | 0.007646 |
| 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | -0.008245 |
| 6 6 1 5 | 14 3 1 2 | 14 99 | (-) 39576 | -0.005472 |
| 5 6 2 5 | 13 2 1 2 | 61 98 | (-) 39509 | -0.004123 |
| 5 6 2 5 | 28 2 1 2 | 76 98 | (+) 39524 | 0.008721 |
| 5 6 2 5 | 24 4 1 2 | 72 100 | (+) 39748 | 0.005173 |
| 8 6 3 5 | 2 2 1 2 | 78 98 | (-) 39526 | 0.004864 |
| 2 6 5 5 | 4 2 2 2 | 103 98 | (-) 39551 | -0.004864 |
| 7 3 1 1 | 15 4 2 3 | 31 34 | (-) 44951 | 0.005091 |
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.012546 |
| 3 3 5 1 | 3 3 2 3 | 102 33 | (-) 44908 | 0.009420 |
| 7 1 1 3 | 1 3 3 1 | 33 56 | (+) 47461 | 0.014443 |
| 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | 0.004921 |
| 7 1 1 3 | 3 3 3 1 | 35 56 | (+) 47463 | 0.007646 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (+) 47527 | -0.006855 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.010747 |
| 3 1 5 3 | 1 3 2 1 | 100 56 | (+) 47528 | -0.007042 |
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.009322 |
| 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | -0.008245 |
| 7 7 1 5 | 14 3 1 2 | 14 99 | (-) 52344 | -0.005472 |
| 5 7 3 5 | 5 2 1 2 | 61 98 | (-) 52277 | -0.004123 |
| 5 7 3 5 | 20 2 1 2 | 76 98 | (-) 52292 | -0.004864 |
| 5 7 3 5 | 28 2 1 2 | 84 98 | (+) 52300 | 0.008721 |
| 5 7 3 5 | 24 4 1 2 | 80 100 | (+) 52524 | 0.005173 |
| 3 7 5 5 | 2 2 1 2 | 86 98 | (-) 52302 | -0.004864 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9165
Printed all single excitations greater than 0.198952
Printed all double excitations greater than 0.004089
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6320 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0994 %
Double Excitation Contribution (+/-): 0.2169 % / 0.6837 %
||T1||/||T2|| : 10.4899
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 57 | | 0.324289 |
| 6 2 | 1 1 | 85 | | -0.589873 |
| 6 2 | 2 1 | 86 | | -0.279567 |
| 7 3 | 1 1 | 101 | | -0.589873 |
| 7 3 | 2 1 | 102 | | -0.279567 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | -0.011379 |
| 5 1 1 1 | 5 2 3 3 | 61 56 | (-) 9411 | -0.007201 |
| 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | 0.005520 |
| 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | 0.005520 |
| 1 1 5 1 | 26 2 1 3 | 142 56 | (-) 9492 | -0.007318 |
| 1 1 5 1 | 27 2 1 3 | 143 56 | (-) 9493 | 0.004616 |
| 1 1 5 1 | 1 2 2 3 | 144 56 | (+) 9494 | -0.004901 |
| 1 1 5 1 | 1 2 2 3 | 144 56 | (-) 9494 | 0.005601 |
| 1 1 5 1 | 3 2 2 3 | 146 56 | (-) 9496 | 0.004465 |
| 1 1 5 1 | 14 6 1 3 | 130 60 | (-) 10160 | -0.004268 |
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.007980 |
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.009121 |
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.006752 |
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.016882 |
| 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | -0.006997 |
| 5 2 1 2 | 7 3 3 1 | 63 84 | (-) 14173 | -0.004516 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.006088 |
| 1 2 5 2 | 3 2 1 1 | 119 83 | (+) 14059 | 0.004052 |
| 1 2 5 2 | 27 2 1 1 | 143 83 | (+) 14083 | -0.006505 |
| 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | 0.008054 |
| 1 2 5 2 | 1 2 2 1 | 144 83 | (+) 14084 | -0.006546 |
| 1 2 5 2 | 1 2 2 1 | 144 83 | (-) 14084 | 0.006805 |
| 1 2 5 2 | 3 2 2 1 | 146 83 | (-) 14086 | 0.005416 |
| 1 2 5 2 | 4 2 2 1 | 147 83 | (+) 14087 | -0.005481 |
| 1 2 5 2 | 4 2 2 1 | 147 83 | (-) 14087 | 0.004686 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.011789 |
| 5 3 1 3 | 15 3 3 1 | 71 99 | (+) 16731 | 0.004052 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.016882 |
| 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | -0.006997 |
| 5 3 1 3 | 15 4 1 1 | 15 100 | (-) 16845 | -0.004516 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.006088 |
| 6 3 2 3 | 11 3 1 1 | 95 99 | (+) 16755 | -0.006505 |
| 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | 0.008054 |
| 6 3 2 3 | 12 3 1 1 | 96 99 | (+) 16756 | -0.006546 |
| 6 3 2 3 | 12 3 1 1 | 96 99 | (-) 16756 | 0.006805 |
| 6 3 2 3 | 14 3 1 1 | 98 99 | (-) 16758 | 0.005416 |
| 6 3 2 3 | 15 3 1 1 | 99 99 | (+) 16759 | -0.005481 |
| 6 3 2 3 | 15 3 1 1 | 99 99 | (-) 16759 | 0.004686 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.008426 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | -0.009121 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.007568 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.006752 |
| 1 3 5 3 | 10 3 1 1 | 126 99 | (+) 16786 | 0.004428 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.011789 |
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.007980 |
| 5 5 1 5 | 23 3 2 2 | 51 142 | (-) 24021 | 0.004173 |
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.007144 |
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | -0.005993 |
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | 0.007144 |
| 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | 0.005992 |
| 6 2 1 1 | 14 3 1 2 | 14 18 | (-) 30342 | -0.004229 |
| 6 2 1 1 | 7 3 3 2 | 39 18 | (-) 30367 | 0.004228 |
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | 0.007479 |
| 6 2 1 1 | 2 3 3 3 | 34 33 | (-) 32072 | 0.005288 |
| 6 2 1 1 | 7 4 1 3 | 7 34 | (-) 32159 | 0.006096 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | 0.004536 |
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.006204 |
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.007085 |
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.007479 |
| 2 2 5 1 | 10 3 1 3 | 94 33 | (-) 32132 | 0.006503 |
| 2 2 5 1 | 12 3 1 3 | 96 33 | (-) 32134 | -0.006096 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.011363 |
| 6 1 1 2 | 2 4 1 1 | 2 49 | (+) 33864 | -0.007424 |
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.010556 |
| 5 1 2 2 | 1 3 1 1 | 49 48 | (+) 33797 | 0.008490 |
| 5 1 2 2 | 3 3 1 1 | 51 48 | (+) 33799 | 0.004863 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | -0.005634 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | 0.006430 |
| 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | 0.005310 |
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.007278 |
| 2 1 5 2 | 11 6 2 1 | 110 51 | (-) 34200 | 0.005216 |
| 2 1 5 2 | 6 8 2 1 | 105 53 | (-) 34423 | 0.004171 |
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.004708 |
| 2 1 5 2 | 3 10 2 1 | 102 55 | (-) 34648 | 0.003838 |
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | 0.005370 |
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.007276 |
| 5 4 2 3 | 12 4 1 1 | 60 76 | (-) 37000 | 0.005214 |
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | -0.004710 |
| 5 4 2 3 | 10 5 1 1 | 58 77 | (-) 37112 | -0.003840 |
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | 0.007144 |
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | 0.005992 |
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.007144 |
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | 0.005993 |
| 7 3 1 1 | 12 3 1 2 | 12 18 | (-) 43108 | 0.004228 |
| 7 3 1 1 | 6 3 2 2 | 22 18 | (-) 43118 | 0.004229 |
| 7 3 1 1 | 2 3 3 3 | 34 33 | (-) 44840 | 0.005288 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | 0.004536 |
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.006204 |
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | 0.007479 |
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.007085 |
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.007479 |
| 3 3 5 1 | 10 3 1 3 | 94 33 | (-) 44900 | 0.006096 |
| 3 3 5 1 | 3 3 2 3 | 102 33 | (-) 44908 | 0.006503 |
| 3 3 5 1 | 5 3 2 3 | 104 33 | (-) 44910 | 0.006096 |
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.007276 |
| 7 4 1 2 | 2 4 1 1 | 2 49 | (-) 46632 | 0.005214 |
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | -0.004710 |
| 3 4 5 2 | 15 4 2 1 | 114 49 | (-) 46744 | -0.003840 |
| 7 1 1 3 | 1 3 3 1 | 33 56 | (+) 47461 | 0.008490 |
| 7 1 1 3 | 3 3 3 1 | 35 56 | (+) 47463 | 0.004863 |
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.005371 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.011363 |
| 3 1 5 3 | 1 3 2 1 | 100 56 | (+) 47528 | -0.007424 |
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.010556 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | -0.005634 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.006430 |
| 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | 0.005310 |
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.007278 |
| 3 1 5 3 | 10 6 1 1 | 94 59 | (-) 47864 | -0.005216 |
| 3 1 5 3 | 5 8 1 1 | 89 61 | (-) 48087 | 0.004171 |
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.004708 |
| 3 1 5 3 | 2 10 1 1 | 86 63 | (-) 48312 | -0.003838 |
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | -0.008426 |
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.007568 |
| 8 2 1 3 | 5 1 3 1 | 21 40 | (+) 56755 | -0.004428 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.199097
Printed all double excitations greater than 0.003796
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.573735
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.573742 15.612313
Converged root to diff. -0.000007 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -108.360683769813889
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6123 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9573 %
Double Excitation Contribution (+/-): 0.2119 % / 0.8308 %
||T1||/||T2|| : 9.7420
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 144 | | 0.647557 |
| 5 1 | 1 3 | 57 | | 0.642593 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 2 2 3 | 33 56 | (-) 9383 | 0.004567 |
| 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | -0.017743 |
| 5 1 1 1 | 2 2 3 3 | 58 56 | (-) 9408 | -0.004888 |
| 5 1 1 1 | 5 2 3 3 | 61 56 | (-) 9411 | -0.013172 |
| 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | 0.015212 |
| 5 1 1 1 | 17 6 2 3 | 45 60 | (-) 10075 | -0.007786 |
| 5 1 1 1 | 11 8 2 3 | 39 62 | (-) 10409 | -0.005377 |
| 6 1 2 1 | 2 2 1 3 | 86 56 | (-) 9436 | 0.009015 |
| 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | 0.015212 |
| 7 1 3 1 | 1 2 1 3 | 101 56 | (-) 9451 | 0.009015 |
| 1 1 5 1 | 26 2 1 3 | 142 56 | (-) 9492 | -0.012301 |
| 1 1 5 1 | 27 2 1 3 | 143 56 | (-) 9493 | 0.008839 |
| 1 1 5 1 | 1 2 2 3 | 144 56 | (+) 9494 | -0.007809 |
| 1 1 5 1 | 1 2 2 3 | 144 56 | (-) 9494 | 0.010144 |
| 1 1 5 1 | 3 2 2 3 | 146 56 | (-) 9496 | 0.009215 |
| 1 1 5 1 | 4 2 2 3 | 147 56 | (+) 9497 | -0.004816 |
| 1 1 5 1 | 5 2 2 3 | 148 56 | (-) 9498 | 0.005932 |
| 1 1 5 1 | 23 3 1 3 | 139 57 | (-) 9659 | -0.004819 |
| 1 1 5 1 | 14 6 1 3 | 130 60 | (-) 10160 | -0.007497 |
| 1 1 5 1 | 8 8 1 3 | 124 62 | (-) 10494 | -0.005177 |
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.012890 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.016474 |
| 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | 0.006243 |
| 5 2 1 2 | 21 6 2 1 | 49 87 | (-) 14669 | -0.004368 |
| 7 2 3 2 | 16 2 1 1 | 116 83 | (-) 14056 | 0.004997 |
| 7 2 3 2 | 13 3 1 1 | 113 84 | (-) 14223 | 0.006181 |
| 1 2 5 2 | 27 2 1 1 | 143 83 | (+) 14083 | 0.009239 |
| 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | 0.014202 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | 0.006753 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | 0.017528 |
| 1 2 5 2 | 21 4 1 1 | 137 85 | (-) 14417 | 0.006119 |
| 1 2 5 2 | 18 5 1 1 | 134 86 | (-) 14584 | -0.004792 |
| 5 3 1 3 | 12 3 3 1 | 68 99 | (-) 16728 | 0.004997 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.012890 |
| 5 3 1 3 | 9 4 3 1 | 65 100 | (-) 16895 | 0.006181 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.016474 |
| 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | 0.006243 |
| 5 3 1 3 | 1 7 1 1 | 1 103 | (-) 17341 | -0.004368 |
| 6 3 2 3 | 11 3 1 1 | 95 99 | (+) 16755 | 0.009239 |
| 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | 0.014202 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | 0.006753 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | 0.017528 |
| 6 3 2 3 | 5 5 1 1 | 89 101 | (-) 17089 | 0.006119 |
| 6 3 2 3 | 2 6 1 1 | 86 102 | (-) 17256 | -0.004792 |
| 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | 0.013147 |
| 5 5 1 5 | 10 3 1 2 | 10 142 | (-) 23980 | 0.008249 |
| 5 5 1 5 | 24 3 2 2 | 52 142 | (-) 24022 | 0.008118 |
| 5 5 1 5 | 25 3 2 2 | 53 142 | (-) 24023 | 0.005766 |
| 5 5 1 5 | 27 3 2 2 | 55 142 | (-) 24025 | 0.009431 |
| 5 5 1 5 | 1 3 3 2 | 57 142 | (-) 24027 | 0.005101 |
| 5 5 1 5 | 20 4 2 2 | 48 143 | (-) 24188 | -0.004536 |
| 5 5 1 5 | 14 6 2 2 | 42 145 | (-) 24522 | -0.006456 |
| 5 5 1 5 | 11 7 2 2 | 39 146 | (-) 24689 | 0.007035 |
| 7 5 3 5 | 15 9 1 2 | 115 148 | (-) 25105 | -0.004358 |
| 1 5 5 5 | 20 2 1 2 | 136 141 | (-) 23936 | -0.009981 |
| 1 5 5 5 | 24 2 1 2 | 140 141 | (-) 23940 | -0.010175 |
| 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | 0.013147 |
| 1 5 5 5 | 22 2 2 2 | 165 141 | (-) 23965 | 0.008249 |
| 1 5 5 5 | 17 3 1 2 | 133 142 | (-) 24103 | -0.004505 |
| 1 5 5 5 | 11 5 1 2 | 127 144 | (-) 24437 | -0.006572 |
| 1 5 5 5 | 8 6 1 2 | 124 145 | (+) 24604 | -0.004456 |
| 1 5 5 5 | 8 6 1 2 | 124 145 | (-) 24604 | 0.006321 |
| 6 2 1 1 | 15 4 2 3 | 31 34 | (-) 32183 | 0.005083 |
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.012527 |
| 2 2 5 1 | 10 3 1 3 | 94 33 | (-) 32132 | 0.009411 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (+) 33863 | -0.006844 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.010733 |
| 6 1 1 2 | 2 4 1 1 | 2 49 | (+) 33864 | -0.007038 |
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.009315 |
| 5 1 2 2 | 1 3 1 1 | 49 48 | (+) 33797 | 0.014407 |
| 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | 0.004915 |
| 5 1 2 2 | 3 3 1 1 | 51 48 | (+) 33799 | 0.007640 |
| 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | -0.008233 |
| 6 6 1 5 | 14 3 1 2 | 14 99 | (-) 39576 | -0.005466 |
| 5 6 2 5 | 13 2 1 2 | 61 98 | (-) 39509 | -0.004117 |
| 5 6 2 5 | 28 2 1 2 | 76 98 | (+) 39524 | 0.008704 |
| 5 6 2 5 | 24 4 1 2 | 72 100 | (+) 39748 | 0.005169 |
| 8 6 3 5 | 2 2 1 2 | 78 98 | (-) 39526 | 0.004859 |
| 2 6 5 5 | 4 2 2 2 | 103 98 | (-) 39551 | -0.004859 |
| 7 3 1 1 | 15 4 2 3 | 31 34 | (-) 44951 | 0.005083 |
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.012527 |
| 3 3 5 1 | 3 3 2 3 | 102 33 | (-) 44908 | 0.009411 |
| 7 1 1 3 | 1 3 3 1 | 33 56 | (+) 47461 | 0.014407 |
| 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | 0.004915 |
| 7 1 1 3 | 3 3 3 1 | 35 56 | (+) 47463 | 0.007640 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (+) 47527 | -0.006844 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.010733 |
| 3 1 5 3 | 1 3 2 1 | 100 56 | (+) 47528 | -0.007038 |
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.009315 |
| 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | -0.008233 |
| 7 7 1 5 | 14 3 1 2 | 14 99 | (-) 52344 | -0.005466 |
| 5 7 3 5 | 5 2 1 2 | 61 98 | (-) 52277 | -0.004117 |
| 5 7 3 5 | 20 2 1 2 | 76 98 | (-) 52292 | -0.004859 |
| 5 7 3 5 | 28 2 1 2 | 84 98 | (+) 52300 | 0.008704 |
| 5 7 3 5 | 24 4 1 2 | 80 100 | (+) 52524 | 0.005169 |
| 3 7 5 5 | 2 2 1 2 | 86 98 | (-) 52302 | -0.004859 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9166
Printed all single excitations greater than 0.198955
Printed all double excitations greater than 0.004084
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54236
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.808850
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5389808379 14.6664146627
2 0.6557474765 17.8437965272
3 0.8026128371 21.8402062820
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.395444898904245
@@ 6 2 -108.278678260355164
@@ 6 3 -108.131812899741306
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.6664 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8498 %
Double Excitation Contribution : 6.1502 %
||T1||/||T2|| : 3.9064
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 33 | | 0.916800 |
| 6 1 | 2 3 | 34 | | 0.280884 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.064273 |
| 5 1 1 2 | 19 23 1 1 | 19 68 | 11409 | 0.059847 |
| 6 1 2 2 | 13 12 1 1 | 97 57 | 9617 | 0.072174 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.098323 |
| 1 1 5 2 | 13 11 2 1 | 156 56 | 9506 | 0.051853 |
| 1 6 5 5 | 17 15 1 1 | 133 95 | 16113 | 0.055405 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.193752
Printed all double excitations greater than 0.049599
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.8438 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8137 %
Double Excitation Contribution : 6.1863 %
||T1||/||T2|| : 3.8942
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 100 | | 0.954904 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 3 12 2 1 | 31 57 | 9551 | 0.065639 |
| 5 1 1 2 | 11 22 1 1 | 11 67 | 11231 | 0.070688 |
| 6 1 2 2 | 5 11 1 1 | 89 56 | 9439 | 0.068979 |
| 1 1 5 2 | 7 22 1 1 | 123 67 | 11343 | 0.066463 |
| 5 6 1 5 | 11 15 3 1 | 67 95 | 16047 | 0.060841 |
| 6 5 1 5 | 13 8 2 2 | 29 147 | 35713 | 0.053736 |
| 5 5 2 5 | 10 7 1 2 | 58 146 | 35628 | 0.076349 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.193715
Printed all double excitations greater than 0.049744
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.8402 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5887 %
Double Excitation Contribution : 5.4113 %
||T1||/||T2|| : 4.1809
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 49 | | 0.962601 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.050261 |
| 6 1 1 1 | 12 22 1 2 | 12 49 | 24524 | 0.048948 |
| 6 1 1 1 | 4 18 1 3 | 4 72 | 27138 | -0.062388 |
| 6 1 1 1 | 3 18 2 3 | 19 72 | 27153 | -0.054779 |
| 5 1 2 1 | 14 18 1 3 | 62 72 | 27196 | 0.075382 |
| 5 1 2 1 | 16 18 1 3 | 64 72 | 27198 | -0.049723 |
| 2 1 5 1 | 7 17 1 3 | 91 71 | 27111 | 0.064717 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.194513
Printed all double excitations greater than 0.046524
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.802613
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.538980 14.666391
2 0.655745 17.843731
3 0.802623 21.840473
Converged root to diff. -0.000010 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -108.131803093597284
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.6664 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8498 %
Double Excitation Contribution : 6.1502 %
||T1||/||T2|| : 3.9064
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 33 | | 0.916800 |
| 6 1 | 2 3 | 34 | | 0.280884 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.064273 |
| 5 1 1 2 | 19 23 1 1 | 19 68 | 11409 | 0.059847 |
| 6 1 2 2 | 13 12 1 1 | 97 57 | 9617 | 0.072174 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.098323 |
| 1 1 5 2 | 13 11 2 1 | 156 56 | 9506 | 0.051853 |
| 1 6 5 5 | 17 15 1 1 | 133 95 | 16113 | 0.055405 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.193752
Printed all double excitations greater than 0.049599
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.8437 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8137 %
Double Excitation Contribution : 6.1863 %
||T1||/||T2|| : 3.8942
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 100 | | 0.954904 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 3 12 2 1 | 31 57 | 9551 | 0.065639 |
| 5 1 1 2 | 11 22 1 1 | 11 67 | 11231 | 0.070688 |
| 6 1 2 2 | 5 11 1 1 | 89 56 | 9439 | 0.068979 |
| 1 1 5 2 | 7 22 1 1 | 123 67 | 11343 | 0.066463 |
| 5 6 1 5 | 11 15 3 1 | 67 95 | 16047 | 0.060841 |
| 6 5 1 5 | 13 8 2 2 | 29 147 | 35713 | 0.053736 |
| 5 5 2 5 | 10 7 1 2 | 58 146 | 35628 | 0.076349 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.193715
Printed all double excitations greater than 0.049744
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.8405 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5914 %
Double Excitation Contribution : 5.4086 %
||T1||/||T2|| : 4.1820
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 49 | | 0.962614 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.050249 |
| 6 1 1 1 | 12 22 1 2 | 12 49 | 24524 | 0.048931 |
| 6 1 1 1 | 4 18 1 3 | 4 72 | 27138 | -0.062365 |
| 6 1 1 1 | 3 18 2 3 | 19 72 | 27153 | -0.054757 |
| 5 1 2 1 | 14 18 1 3 | 62 72 | 27196 | 0.075352 |
| 5 1 2 1 | 16 18 1 3 | 64 72 | 27198 | -0.049713 |
| 2 1 5 1 | 7 17 1 3 | 91 71 | 27111 | 0.064688 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.194516
Printed all double excitations greater than 0.046513
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.655745
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.539040 14.668020
2 0.655777 17.844605
Converged root to diff. -0.000032 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -108.278648546344016
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.6680 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9064 %
Double Excitation Contribution : 6.0936 %
||T1||/||T2|| : 3.9256
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 33 | | 0.917101 |
| 6 1 | 2 3 | 34 | | 0.280854 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.063818 |
| 5 1 1 2 | 19 23 1 1 | 19 68 | 11409 | 0.059600 |
| 6 1 2 2 | 13 12 1 1 | 97 57 | 9617 | 0.071900 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.097707 |
| 1 1 5 2 | 13 11 2 1 | 156 56 | 9506 | 0.051652 |
| 1 6 5 5 | 17 15 1 1 | 133 95 | 16113 | 0.055004 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.193811
Printed all double excitations greater than 0.049371
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.8446 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8873 %
Double Excitation Contribution : 6.1127 %
||T1||/||T2|| : 3.9191
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 100 | | 0.955295 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 3 12 2 1 | 31 57 | 9551 | 0.065336 |
| 5 1 1 2 | 11 22 1 1 | 11 67 | 11231 | 0.070083 |
| 6 1 2 2 | 5 11 1 1 | 89 56 | 9439 | 0.068419 |
| 1 1 5 2 | 7 22 1 1 | 123 67 | 11343 | 0.066138 |
| 5 6 1 5 | 11 15 3 1 | 67 95 | 16047 | 0.060275 |
| 6 5 1 5 | 13 8 2 2 | 29 147 | 35713 | 0.053294 |
| 5 5 2 5 | 10 7 1 2 | 58 146 | 35628 | 0.075514 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.193791
Printed all double excitations greater than 0.049448
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.539040
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.539088 14.669320
Converged root to diff. -0.000048 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -108.395338133791270
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.6693 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9461 %
Double Excitation Contribution : 6.0539 %
||T1||/||T2|| : 3.9393
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 33 | | 0.917305 |
| 6 1 | 2 3 | 34 | | 0.280857 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.063504 |
| 5 1 1 2 | 19 23 1 1 | 19 68 | 11409 | 0.059423 |
| 6 1 2 2 | 13 12 1 1 | 97 57 | 9617 | 0.071700 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.097267 |
| 1 1 5 2 | 13 11 2 1 | 156 56 | 9506 | 0.051504 |
| 1 6 5 5 | 17 15 1 1 | 133 95 | 16113 | 0.054726 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.193852
Printed all double excitations greater than 0.049209
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108358
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.801958
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4887675508 13.3000416132
2 0.6499019528 17.6847317357
3 0.7963702860 21.6703378256
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.445658186068087
@@ 6 2 -108.284523784059530
@@ 6 3 -108.138055450837740
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3000 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6771 %
Double Excitation Contribution (+/-): 0.2634 % / 1.0594 %
||T1||/||T2|| : 8.6367
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 33 | | 0.917927 |
| 6 1 | 2 3 | 34 | | 0.364355 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.034005 |
| 5 1 1 2 | 19 23 1 1 | 19 68 | (-) 11409 | 0.031359 |
| 6 1 2 2 | 13 12 1 1 | 97 57 | (-) 9617 | 0.024923 |
| 1 6 5 5 | 17 15 1 1 | 133 95 | (-) 16113 | 0.023980 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.198673
Printed all double excitations greater than 0.023003
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.6847 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2086 %
Double Excitation Contribution (+/-): 0.2831 % / 1.5084 %
||T1||/||T2|| : 7.4042
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 100 | | 0.976006 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 3 12 2 1 | 31 57 | (-) 9551 | 0.033147 |
| 5 1 1 2 | 11 22 1 1 | 11 67 | (-) 11231 | 0.035483 |
| 6 1 2 2 | 5 11 1 1 | 89 56 | (-) 9439 | 0.035600 |
| 1 1 5 2 | 7 22 1 1 | 123 67 | (-) 11343 | 0.033491 |
| 5 5 2 5 | 10 7 1 2 | 58 146 | (-) 35628 | -0.043599 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.198200
Printed all double excitations greater than 0.026769
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.6703 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2673 %
Double Excitation Contribution (+/-): 0.4233 % / 1.3094 %
||T1||/||T2|| : 7.5309
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 49 | | 0.965427 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 12 22 1 2 | 12 49 | (-) 24524 | 0.030733 |
| 6 1 1 1 | 4 18 1 3 | 4 72 | (-) 27138 | 0.031516 |
| 6 1 1 1 | 3 18 2 3 | 19 72 | (-) 27153 | 0.027464 |
| 5 1 2 1 | 14 18 1 3 | 62 72 | (-) 27196 | -0.028752 |
| 2 1 5 1 | 7 17 1 3 | 91 71 | (+) 27111 | 0.027518 |
| 2 1 5 1 | 7 17 1 3 | 91 71 | (-) 27111 | -0.033256 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.198260
Printed all double excitations greater than 0.026326
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.796370
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.488770 13.300098
2 0.649890 17.684398
3 0.796376 21.670494
Converged root to diff. -0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -108.138049697405776
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3001 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6775 %
Double Excitation Contribution (+/-): 0.2634 % / 1.0591 %
||T1||/||T2|| : 8.6379
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 33 | | 0.917931 |
| 6 1 | 2 3 | 34 | | 0.364350 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.033998 |
| 5 1 1 2 | 19 23 1 1 | 19 68 | (-) 11409 | 0.031356 |
| 6 1 2 2 | 13 12 1 1 | 97 57 | (-) 9617 | 0.024920 |
| 1 6 5 5 | 17 15 1 1 | 133 95 | (-) 16113 | 0.023970 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.198673
Printed all double excitations greater than 0.023000
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.6844 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2086 %
Double Excitation Contribution (+/-): 0.2831 % / 1.5084 %
||T1||/||T2|| : 7.4042
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 100 | | 0.976006 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 3 12 2 1 | 31 57 | (-) 9551 | 0.033147 |
| 5 1 1 2 | 11 22 1 1 | 11 67 | (-) 11231 | 0.035483 |
| 6 1 2 2 | 5 11 1 1 | 89 56 | (-) 9439 | 0.035600 |
| 1 1 5 2 | 7 22 1 1 | 123 67 | (-) 11343 | 0.033491 |
| 5 5 2 5 | 10 7 1 2 | 58 146 | (-) 35628 | -0.043599 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.198200
Printed all double excitations greater than 0.026769
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.6705 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2681 %
Double Excitation Contribution (+/-): 0.4230 % / 1.3088 %
||T1||/||T2|| : 7.5326
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 49 | | 0.965432 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 12 22 1 2 | 12 49 | (-) 24524 | 0.030722 |
| 6 1 1 1 | 4 18 1 3 | 4 72 | (-) 27138 | 0.031507 |
| 6 1 1 1 | 3 18 2 3 | 19 72 | (-) 27153 | 0.027456 |
| 5 1 2 1 | 14 18 1 3 | 62 72 | (-) 27196 | -0.028739 |
| 2 1 5 1 | 7 17 1 3 | 91 71 | (+) 27111 | 0.027504 |
| 2 1 5 1 | 7 17 1 3 | 91 71 | (-) 27111 | -0.033242 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.198261
Printed all double excitations greater than 0.026320
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.649890
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.488830 13.301740
2 0.649907 17.684857
Converged root to diff. -0.000017 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -108.284519180107793
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3017 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6877 %
Double Excitation Contribution (+/-): 0.2614 % / 1.0508 %
||T1||/||T2|| : 8.6721
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 33 | | 0.918037 |
| 6 1 | 2 3 | 34 | | 0.364211 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.033800 |
| 5 1 1 2 | 19 23 1 1 | 19 68 | (-) 11409 | 0.031246 |
| 6 1 2 2 | 13 12 1 1 | 97 57 | (-) 9617 | 0.024838 |
| 1 6 5 5 | 17 15 1 1 | 133 95 | (-) 16113 | 0.023797 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.198683
Printed all double excitations greater than 0.022911
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.6849 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2292 %
Double Excitation Contribution (+/-): 0.2799 % / 1.4909 %
||T1||/||T2|| : 7.4480
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 100 | | 0.976116 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 3 12 2 1 | 31 57 | (-) 9551 | 0.032999 |
| 5 1 1 2 | 11 22 1 1 | 11 67 | (-) 11231 | 0.035191 |
| 6 1 2 2 | 5 11 1 1 | 89 56 | (-) 9439 | 0.035322 |
| 1 1 5 2 | 7 22 1 1 | 123 67 | (-) 11343 | 0.033333 |
| 5 5 2 5 | 10 7 1 2 | 58 146 | (-) 35628 | -0.043164 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.198221
Printed all double excitations greater than 0.026614
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.488830
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.488908 13.303855
Converged root to diff. -0.000078 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -108.445518032383106
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3039 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6985 %
Double Excitation Contribution (+/-): 0.2595 % / 1.0420 %
||T1||/||T2|| : 8.7083
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 33 | | 0.918132 |
| 6 1 | 2 3 | 34 | | 0.364110 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.033578 |
| 5 1 1 2 | 19 23 1 1 | 19 68 | (-) 11409 | 0.031120 |
| 6 1 2 2 | 13 12 1 1 | 97 57 | (-) 9617 | 0.024754 |
| 1 6 5 5 | 17 15 1 1 | 133 95 | (-) 16113 | 0.023638 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.198694
Printed all double excitations greater than 0.022817
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54236
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.808850
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5389808379 14.6664146627
2 0.6557474765 17.8437965271
3 0.8026128371 21.8402062820
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.395444898904287
@@ 7 2 -108.278678260355804
@@ 7 3 -108.131812899741220
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.6664 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8498 %
Double Excitation Contribution : 6.1502 %
||T1||/||T2|| : 3.9064
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 33 | | 0.916800 |
| 7 1 | 2 3 | 34 | | 0.280884 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.098323 |
| 5 1 1 3 | 22 14 3 1 | 78 67 | 11298 | 0.051853 |
| 5 1 1 3 | 19 15 1 1 | 19 68 | 11409 | 0.072174 |
| 6 1 2 3 | 13 4 1 1 | 97 57 | 9617 | 0.059847 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.064273 |
| 1 7 5 5 | 17 15 1 1 | 133 95 | 16113 | 0.055405 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.193752
Printed all double excitations greater than 0.049599
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.8438 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8137 %
Double Excitation Contribution : 6.1863 %
||T1||/||T2|| : 3.8942
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 100 | | 0.954904 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 4 2 1 | 31 57 | 9551 | 0.066463 |
| 5 1 1 3 | 11 14 1 1 | 11 67 | 11231 | 0.068979 |
| 6 1 2 3 | 5 3 1 1 | 89 56 | 9439 | 0.070688 |
| 1 1 5 3 | 7 14 1 1 | 123 67 | 11343 | 0.065639 |
| 5 7 1 5 | 11 15 3 1 | 67 95 | 16047 | 0.060841 |
| 7 5 1 5 | 13 8 2 2 | 29 147 | 43693 | 0.053736 |
| 5 5 3 5 | 2 7 1 2 | 58 146 | 43608 | 0.076349 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.193715
Printed all double excitations greater than 0.049744
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.8402 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5887 %
Double Excitation Contribution : 5.4113 %
||T1||/||T2|| : 4.1809
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 57 | | 0.962601 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.050261 |
| 7 1 1 1 | 12 22 1 2 | 12 49 | 32504 | 0.048948 |
| 7 2 1 2 | 14 3 2 1 | 30 84 | 36512 | 0.075382 |
| 7 2 1 2 | 16 3 2 1 | 32 84 | 36514 | -0.049723 |
| 5 2 3 2 | 3 2 1 1 | 59 83 | 36427 | 0.064717 |
| 3 2 5 2 | 2 2 1 1 | 86 83 | 36454 | -0.054779 |
| 3 2 5 2 | 2 2 2 1 | 101 83 | 36469 | -0.062388 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.194513
Printed all double excitations greater than 0.046524
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.802613
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.538980 14.666391
2 0.655745 17.843731
3 0.802623 21.840473
Converged root to diff. -0.000010 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -108.131803093597185
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.6664 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8498 %
Double Excitation Contribution : 6.1502 %
||T1||/||T2|| : 3.9064
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 33 | | 0.916800 |
| 7 1 | 2 3 | 34 | | 0.280884 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.098323 |
| 5 1 1 3 | 22 14 3 1 | 78 67 | 11298 | 0.051853 |
| 5 1 1 3 | 19 15 1 1 | 19 68 | 11409 | 0.072174 |
| 6 1 2 3 | 13 4 1 1 | 97 57 | 9617 | 0.059847 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.064273 |
| 1 7 5 5 | 17 15 1 1 | 133 95 | 16113 | 0.055405 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.193752
Printed all double excitations greater than 0.049599
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.8437 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8137 %
Double Excitation Contribution : 6.1863 %
||T1||/||T2|| : 3.8942
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 100 | | 0.954904 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 4 2 1 | 31 57 | 9551 | 0.066463 |
| 5 1 1 3 | 11 14 1 1 | 11 67 | 11231 | 0.068979 |
| 6 1 2 3 | 5 3 1 1 | 89 56 | 9439 | 0.070688 |
| 1 1 5 3 | 7 14 1 1 | 123 67 | 11343 | 0.065639 |
| 5 7 1 5 | 11 15 3 1 | 67 95 | 16047 | 0.060841 |
| 7 5 1 5 | 13 8 2 2 | 29 147 | 43693 | 0.053736 |
| 5 5 3 5 | 2 7 1 2 | 58 146 | 43608 | 0.076349 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.193715
Printed all double excitations greater than 0.049744
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.8405 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5914 %
Double Excitation Contribution : 5.4086 %
||T1||/||T2|| : 4.1820
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 57 | | 0.962614 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.050249 |
| 7 1 1 1 | 12 22 1 2 | 12 49 | 32504 | 0.048931 |
| 7 2 1 2 | 14 3 2 1 | 30 84 | 36512 | 0.075352 |
| 7 2 1 2 | 16 3 2 1 | 32 84 | 36514 | -0.049713 |
| 5 2 3 2 | 3 2 1 1 | 59 83 | 36427 | 0.064688 |
| 3 2 5 2 | 2 2 1 1 | 86 83 | 36454 | -0.054757 |
| 3 2 5 2 | 2 2 2 1 | 101 83 | 36469 | -0.062365 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.194516
Printed all double excitations greater than 0.046513
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.655745
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.539040 14.668020
2 0.655777 17.844605
Converged root to diff. -0.000032 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -108.278648546344670
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.6680 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9064 %
Double Excitation Contribution : 6.0936 %
||T1||/||T2|| : 3.9256
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 33 | | 0.917101 |
| 7 1 | 2 3 | 34 | | 0.280854 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.097707 |
| 5 1 1 3 | 22 14 3 1 | 78 67 | 11298 | 0.051652 |
| 5 1 1 3 | 19 15 1 1 | 19 68 | 11409 | 0.071900 |
| 6 1 2 3 | 13 4 1 1 | 97 57 | 9617 | 0.059600 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.063818 |
| 1 7 5 5 | 17 15 1 1 | 133 95 | 16113 | 0.055004 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.193811
Printed all double excitations greater than 0.049371
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.8446 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8873 %
Double Excitation Contribution : 6.1127 %
||T1||/||T2|| : 3.9191
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 100 | | 0.955295 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 4 2 1 | 31 57 | 9551 | 0.066138 |
| 5 1 1 3 | 11 14 1 1 | 11 67 | 11231 | 0.068419 |
| 6 1 2 3 | 5 3 1 1 | 89 56 | 9439 | 0.070083 |
| 1 1 5 3 | 7 14 1 1 | 123 67 | 11343 | 0.065336 |
| 5 7 1 5 | 11 15 3 1 | 67 95 | 16047 | 0.060275 |
| 7 5 1 5 | 13 8 2 2 | 29 147 | 43693 | 0.053294 |
| 5 5 3 5 | 2 7 1 2 | 58 146 | 43608 | 0.075514 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.193791
Printed all double excitations greater than 0.049448
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.539040
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.539088 14.669320
Converged root to diff. -0.000048 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -108.395338133791313
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.6693 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9461 %
Double Excitation Contribution : 6.0539 %
||T1||/||T2|| : 3.9393
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 33 | | 0.917305 |
| 7 1 | 2 3 | 34 | | 0.280857 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.097267 |
| 5 1 1 3 | 22 14 3 1 | 78 67 | 11298 | 0.051504 |
| 5 1 1 3 | 19 15 1 1 | 19 68 | 11409 | 0.071700 |
| 6 1 2 3 | 13 4 1 1 | 97 57 | 9617 | 0.059423 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.063504 |
| 1 7 5 5 | 17 15 1 1 | 133 95 | 16113 | 0.054726 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.193852
Printed all double excitations greater than 0.049209
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108358
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.801958
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4887675508 13.3000416132
2 0.6499019528 17.6847317357
3 0.7963702860 21.6703378256
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.445658186068101
@@ 7 2 -108.284523784060156
@@ 7 3 -108.138055450837811
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3000 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6771 %
Double Excitation Contribution (+/-): 0.2634 % / 1.0594 %
||T1||/||T2|| : 8.6367
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 33 | | 0.917927 |
| 7 1 | 2 3 | 34 | | 0.364355 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 19 15 1 1 | 19 68 | (-) 11409 | 0.024923 |
| 6 1 2 3 | 13 4 1 1 | 97 57 | (-) 9617 | 0.031359 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.034005 |
| 1 7 5 5 | 17 15 1 1 | 133 95 | (-) 16113 | 0.023980 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.198673
Printed all double excitations greater than 0.023003
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.6847 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2086 %
Double Excitation Contribution (+/-): 0.2831 % / 1.5084 %
||T1||/||T2|| : 7.4042
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 100 | | 0.976006 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 4 2 1 | 31 57 | (-) 9551 | 0.033491 |
| 5 1 1 3 | 11 14 1 1 | 11 67 | (-) 11231 | 0.035600 |
| 6 1 2 3 | 5 3 1 1 | 89 56 | (-) 9439 | 0.035483 |
| 1 1 5 3 | 7 14 1 1 | 123 67 | (-) 11343 | 0.033147 |
| 5 5 3 5 | 2 7 1 2 | 58 146 | (-) 43608 | -0.043599 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.198200
Printed all double excitations greater than 0.026769
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.6703 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2673 %
Double Excitation Contribution (+/-): 0.4233 % / 1.3094 %
||T1||/||T2|| : 7.5309
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 57 | | 0.965427 |
+-----------------------------------------------------------------------------+
| 7 1 1 1 | 12 22 1 2 | 12 49 | (-) 32504 | 0.030733 |
| 7 2 1 2 | 14 3 2 1 | 30 84 | (-) 36512 | -0.028752 |
| 5 2 3 2 | 3 2 1 1 | 59 83 | (+) 36427 | 0.027518 |
| 5 2 3 2 | 3 2 1 1 | 59 83 | (-) 36427 | -0.033256 |
| 3 2 5 2 | 2 2 1 1 | 86 83 | (-) 36454 | 0.027464 |
| 3 2 5 2 | 2 2 2 1 | 101 83 | (-) 36469 | 0.031516 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.198260
Printed all double excitations greater than 0.026326
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.796370
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.488770 13.300098
2 0.649890 17.684398
3 0.796376 21.670494
Converged root to diff. -0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -108.138049697405847
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3001 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6775 %
Double Excitation Contribution (+/-): 0.2634 % / 1.0591 %
||T1||/||T2|| : 8.6379
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 33 | | 0.917931 |
| 7 1 | 2 3 | 34 | | 0.364350 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 19 15 1 1 | 19 68 | (-) 11409 | 0.024920 |
| 6 1 2 3 | 13 4 1 1 | 97 57 | (-) 9617 | 0.031356 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.033998 |
| 1 7 5 5 | 17 15 1 1 | 133 95 | (-) 16113 | 0.023970 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.198673
Printed all double excitations greater than 0.023000
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.6844 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2086 %
Double Excitation Contribution (+/-): 0.2831 % / 1.5084 %
||T1||/||T2|| : 7.4042
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 100 | | 0.976006 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 4 2 1 | 31 57 | (-) 9551 | 0.033491 |
| 5 1 1 3 | 11 14 1 1 | 11 67 | (-) 11231 | 0.035600 |
| 6 1 2 3 | 5 3 1 1 | 89 56 | (-) 9439 | 0.035483 |
| 1 1 5 3 | 7 14 1 1 | 123 67 | (-) 11343 | 0.033147 |
| 5 5 3 5 | 2 7 1 2 | 58 146 | (-) 43608 | -0.043599 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.198200
Printed all double excitations greater than 0.026769
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.6705 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2681 %
Double Excitation Contribution (+/-): 0.4230 % / 1.3088 %
||T1||/||T2|| : 7.5326
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 57 | | 0.965432 |
+-----------------------------------------------------------------------------+
| 7 1 1 1 | 12 22 1 2 | 12 49 | (-) 32504 | 0.030722 |
| 7 2 1 2 | 14 3 2 1 | 30 84 | (-) 36512 | -0.028739 |
| 5 2 3 2 | 3 2 1 1 | 59 83 | (+) 36427 | 0.027504 |
| 5 2 3 2 | 3 2 1 1 | 59 83 | (-) 36427 | -0.033242 |
| 3 2 5 2 | 2 2 1 1 | 86 83 | (-) 36454 | 0.027456 |
| 3 2 5 2 | 2 2 2 1 | 101 83 | (-) 36469 | 0.031507 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.198261
Printed all double excitations greater than 0.026320
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.649890
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.488830 13.301740
2 0.649907 17.684857
Converged root to diff. -0.000017 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -108.284519180108418
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3017 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6877 %
Double Excitation Contribution (+/-): 0.2614 % / 1.0508 %
||T1||/||T2|| : 8.6721
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 33 | | 0.918037 |
| 7 1 | 2 3 | 34 | | 0.364211 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 19 15 1 1 | 19 68 | (-) 11409 | 0.024838 |
| 6 1 2 3 | 13 4 1 1 | 97 57 | (-) 9617 | 0.031246 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.033800 |
| 1 7 5 5 | 17 15 1 1 | 133 95 | (-) 16113 | 0.023797 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.198683
Printed all double excitations greater than 0.022911
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.6849 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2292 %
Double Excitation Contribution (+/-): 0.2799 % / 1.4909 %
||T1||/||T2|| : 7.4480
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 100 | | 0.976116 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 4 2 1 | 31 57 | (-) 9551 | 0.033333 |
| 5 1 1 3 | 11 14 1 1 | 11 67 | (-) 11231 | 0.035322 |
| 6 1 2 3 | 5 3 1 1 | 89 56 | (-) 9439 | 0.035191 |
| 1 1 5 3 | 7 14 1 1 | 123 67 | (-) 11343 | 0.032999 |
| 5 5 3 5 | 2 7 1 2 | 58 146 | (-) 43608 | -0.043164 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.198221
Printed all double excitations greater than 0.026614
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.488830
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.488908 13.303855
Converged root to diff. -0.000078 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -108.445518032383134
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3039 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6985 %
Double Excitation Contribution (+/-): 0.2595 % / 1.0420 %
||T1||/||T2|| : 8.7083
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 33 | | 0.918132 |
| 7 1 | 2 3 | 34 | | 0.364110 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 19 15 1 1 | 19 68 | (-) 11409 | 0.024754 |
| 6 1 2 3 | 13 4 1 1 | 97 57 | (-) 9617 | 0.031120 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.033578 |
| 1 7 5 5 | 17 15 1 1 | 133 95 | (-) 16113 | 0.023638 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.198694
Printed all double excitations greater than 0.022817
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 49532
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.014680
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6733155783 18.3218488952
2 0.6789064026 18.4739829634
3 1.0126587911 27.5558474381
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.261110158551574
@@ 8 2 -108.255519334247168
@@ 8 3 -107.921766945736124
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.3218 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9932 %
Double Excitation Contribution : 3.0068 %
||T1||/||T2|| : 5.6796
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | 0.646125 |
| 6 3 | 2 1 | 42 | | 0.254946 |
| 7 2 | 1 1 | 25 | | -0.646125 |
| 7 2 | 2 1 | 26 | | -0.254946 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 13 12 2 1 | 41 36 | 5991 | -0.009899 |
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | 0.008354 |
| 7 3 3 2 | 10 11 1 1 | 110 35 | 5890 | 0.008422 |
| 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | 0.012289 |
| 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | 0.009000 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | -0.012692 |
| 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | 0.009000 |
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | -0.010000 |
| 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | 0.007291 |
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | -0.008354 |
| 5 2 1 3 | 12 3 2 1 | 40 42 | 7010 | -0.008422 |
| 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | -0.012289 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | 0.012692 |
| 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | -0.009000 |
| 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | -0.009000 |
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | 0.010000 |
| 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | -0.007291 |
| 1 2 5 3 | 10 3 1 1 | 126 42 | 7096 | 0.009899 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | 0.015477 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | 0.013221 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | 0.015477 |
| 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | 0.013223 |
| 6 3 1 1 | 12 3 1 2 | 12 18 | 13850 | 0.008090 |
| 6 3 1 1 | 6 3 2 2 | 22 18 | 13860 | 0.008090 |
| 6 3 1 1 | 2 3 3 3 | 34 33 | 15582 | 0.012763 |
| 6 3 1 1 | 15 4 2 3 | 31 34 | 15693 | -0.012824 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.009480 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | 0.014431 |
| 8 3 3 1 | 6 2 1 3 | 82 32 | 15516 | 0.007042 |
| 2 3 5 1 | 3 1 2 2 | 102 16 | 13712 | -0.006952 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | 0.017258 |
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | 0.017259 |
| 2 3 5 1 | 10 3 1 3 | 94 33 | 15642 | 0.009852 |
| 2 3 5 1 | 5 3 2 3 | 104 33 | 15652 | 0.009853 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | 0.016253 |
| 2 4 5 2 | 11 6 2 1 | 110 51 | 17710 | 0.010355 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | 0.016249 |
| 5 1 2 3 | 12 23 1 1 | 60 76 | 20510 | 0.010352 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | -0.010025 |
| 5 1 2 3 | 10 24 1 1 | 58 77 | 20622 | -0.007308 |
| 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | 0.010020 |
| 2 1 5 3 | 3 2 2 1 | 102 55 | 18158 | 0.007305 |
| 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | -0.008680 |
| 6 7 1 5 | 5 7 1 2 | 5 103 | 23533 | -0.007227 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | 0.015477 |
| 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | 0.013223 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | -0.015477 |
| 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | -0.013221 |
| 7 2 1 1 | 14 3 1 2 | 14 18 | 26620 | 0.008090 |
| 7 2 1 1 | 7 3 3 2 | 39 18 | 26645 | -0.008090 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | -0.017258 |
| 7 2 1 1 | 2 3 3 3 | 34 33 | 28350 | -0.012763 |
| 7 2 1 1 | 7 4 1 3 | 7 34 | 28437 | -0.009852 |
| 7 2 1 1 | 15 4 2 3 | 31 34 | 28461 | 0.012824 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | -0.009480 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | -0.014431 |
| 5 2 3 1 | 26 2 1 3 | 82 32 | 28284 | -0.007042 |
| 3 2 5 1 | 3 1 2 2 | 102 16 | 26480 | 0.006952 |
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | 0.017259 |
| 3 2 5 1 | 12 3 1 3 | 96 33 | 28412 | 0.009853 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | -0.016249 |
| 7 1 1 2 | 2 4 1 1 | 2 49 | 30142 | -0.010352 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | 0.010025 |
| 3 1 5 2 | 15 4 2 1 | 114 49 | 30254 | 0.007308 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | 0.016253 |
| 3 1 5 2 | 10 14 1 1 | 94 59 | 31374 | 0.010355 |
| 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | 0.010020 |
| 3 1 5 2 | 2 18 1 1 | 86 63 | 31822 | 0.007305 |
| 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | 0.008680 |
| 7 6 1 5 | 5 7 1 2 | 5 103 | 36301 | 0.007227 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | 0.008354 |
| 8 1 1 1 | 2 3 2 3 | 10 57 | 41478 | 0.008422 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.021265 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | 0.011131 |
| 8 1 1 1 | 3 4 1 3 | 3 58 | 41543 | 0.011598 |
| 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | -0.009000 |
| 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | 0.007133 |
| 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | -0.019241 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | -0.018200 |
| 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | 0.012289 |
| 7 1 2 1 | 10 3 1 3 | 34 57 | 41502 | -0.012545 |
| 7 1 2 1 | 11 3 1 3 | 35 57 | 41503 | -0.014012 |
| 7 1 2 1 | 12 3 1 3 | 36 57 | 41504 | 0.007848 |
| 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | -0.019989 |
| 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | 0.016930 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | 0.010003 |
| 6 1 3 1 | 9 4 1 3 | 49 58 | 41589 | 0.010620 |
| 6 1 3 1 | 11 4 1 3 | 51 58 | 41591 | 0.007288 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | 0.011139 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | 0.028265 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | 0.016962 |
| 4 1 5 1 | 4 3 1 3 | 60 57 | 41528 | 0.011760 |
| 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | 0.009000 |
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | 0.010386 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.007223 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | 0.008354 |
| 8 2 1 2 | 2 13 3 1 | 18 94 | 44150 | 0.008422 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | -0.028265 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | -0.016962 |
| 8 2 1 2 | 3 14 2 1 | 11 95 | 44215 | -0.011760 |
| 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | -0.009000 |
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.010386 |
| 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | 0.019241 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | 0.018200 |
| 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | 0.012289 |
| 6 2 3 2 | 2 13 1 1 | 42 94 | 44174 | 0.012545 |
| 6 2 3 2 | 3 13 1 1 | 43 94 | 44175 | 0.014012 |
| 6 2 3 2 | 4 13 1 1 | 44 94 | 44176 | -0.007848 |
| 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | 0.019989 |
| 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | -0.016930 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | 0.010003 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | -0.021265 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | -0.011131 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | 44200 | -0.011598 |
| 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | 0.009000 |
| 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | -0.007133 |
| 4 2 5 2 | 1 14 1 1 | 57 95 | 44261 | -0.010620 |
| 4 2 5 2 | 3 14 1 1 | 59 95 | 44263 | 0.007288 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | -0.011139 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.007223 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.196970
Printed all double excitations greater than 0.006936
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.4740 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6648 %
Double Excitation Contribution : 4.3352 %
||T1||/||T2|| : 4.6976
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | 0.648591 |
| 6 3 | 2 1 | 42 | | 0.236124 |
| 7 2 | 1 1 | 25 | | 0.648591 |
| 7 2 | 2 1 | 26 | | 0.236124 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.062153 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.062153 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.195617
Printed all double excitations greater than 0.041642
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.5558 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0586 %
Double Excitation Contribution : 6.9414 %
||T1||/||T2|| : 3.6615
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 2 | 65 | | 0.919056 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 17 12 1 1 | 17 36 | 5967 | 0.060957 |
| 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | 0.066272 |
| 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | 0.066272 |
| 1 2 5 3 | 1 3 1 1 | 117 42 | 7087 | 0.060957 |
| 1 8 5 5 | 24 5 2 1 | 167 59 | 10027 | 0.056140 |
| 8 5 1 5 | 7 11 2 2 | 15 150 | 48179 | 0.062156 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9316
Printed all single excitations greater than 0.192934
Printed all double excitations greater than 0.052693
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.012659
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.673317 18.321894
2 0.678909 18.474065
3 1.012659 27.555861
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -107.921766431980714
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.3219 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9932 %
Double Excitation Contribution : 3.0068 %
||T1||/||T2|| : 5.6796
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | 0.646125 |
| 6 3 | 2 1 | 42 | | 0.254946 |
| 7 2 | 1 1 | 25 | | -0.646125 |
| 7 2 | 2 1 | 26 | | -0.254946 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 13 12 2 1 | 41 36 | 5991 | -0.009899 |
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | 0.008354 |
| 7 3 3 2 | 10 11 1 1 | 110 35 | 5890 | 0.008422 |
| 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | 0.012289 |
| 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | 0.009000 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | -0.012692 |
| 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | 0.009000 |
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | -0.010000 |
| 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | 0.007291 |
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | -0.008354 |
| 5 2 1 3 | 12 3 2 1 | 40 42 | 7010 | -0.008422 |
| 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | -0.012289 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | 0.012692 |
| 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | -0.009000 |
| 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | -0.009000 |
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | 0.010000 |
| 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | -0.007291 |
| 1 2 5 3 | 10 3 1 1 | 126 42 | 7096 | 0.009899 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | 0.015477 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | 0.013221 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | 0.015477 |
| 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | 0.013223 |
| 6 3 1 1 | 12 3 1 2 | 12 18 | 13850 | 0.008090 |
| 6 3 1 1 | 6 3 2 2 | 22 18 | 13860 | 0.008090 |
| 6 3 1 1 | 2 3 3 3 | 34 33 | 15582 | 0.012763 |
| 6 3 1 1 | 15 4 2 3 | 31 34 | 15693 | -0.012824 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.009480 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | 0.014431 |
| 8 3 3 1 | 6 2 1 3 | 82 32 | 15516 | 0.007042 |
| 2 3 5 1 | 3 1 2 2 | 102 16 | 13712 | -0.006952 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | 0.017258 |
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | 0.017259 |
| 2 3 5 1 | 10 3 1 3 | 94 33 | 15642 | 0.009852 |
| 2 3 5 1 | 5 3 2 3 | 104 33 | 15652 | 0.009853 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | 0.016253 |
| 2 4 5 2 | 11 6 2 1 | 110 51 | 17710 | 0.010355 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | 0.016249 |
| 5 1 2 3 | 12 23 1 1 | 60 76 | 20510 | 0.010352 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | -0.010025 |
| 5 1 2 3 | 10 24 1 1 | 58 77 | 20622 | -0.007308 |
| 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | 0.010020 |
| 2 1 5 3 | 3 2 2 1 | 102 55 | 18158 | 0.007305 |
| 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | -0.008680 |
| 6 7 1 5 | 5 7 1 2 | 5 103 | 23533 | -0.007227 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | 0.015477 |
| 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | 0.013223 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | -0.015477 |
| 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | -0.013221 |
| 7 2 1 1 | 14 3 1 2 | 14 18 | 26620 | 0.008090 |
| 7 2 1 1 | 7 3 3 2 | 39 18 | 26645 | -0.008090 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | -0.017258 |
| 7 2 1 1 | 2 3 3 3 | 34 33 | 28350 | -0.012763 |
| 7 2 1 1 | 7 4 1 3 | 7 34 | 28437 | -0.009852 |
| 7 2 1 1 | 15 4 2 3 | 31 34 | 28461 | 0.012824 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | -0.009480 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | -0.014431 |
| 5 2 3 1 | 26 2 1 3 | 82 32 | 28284 | -0.007042 |
| 3 2 5 1 | 3 1 2 2 | 102 16 | 26480 | 0.006952 |
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | 0.017259 |
| 3 2 5 1 | 12 3 1 3 | 96 33 | 28412 | 0.009853 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | -0.016249 |
| 7 1 1 2 | 2 4 1 1 | 2 49 | 30142 | -0.010352 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | 0.010025 |
| 3 1 5 2 | 15 4 2 1 | 114 49 | 30254 | 0.007308 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | 0.016253 |
| 3 1 5 2 | 10 14 1 1 | 94 59 | 31374 | 0.010355 |
| 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | 0.010020 |
| 3 1 5 2 | 2 18 1 1 | 86 63 | 31822 | 0.007305 |
| 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | 0.008680 |
| 7 6 1 5 | 5 7 1 2 | 5 103 | 36301 | 0.007227 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | 0.008354 |
| 8 1 1 1 | 2 3 2 3 | 10 57 | 41478 | 0.008422 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.021265 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | 0.011131 |
| 8 1 1 1 | 3 4 1 3 | 3 58 | 41543 | 0.011598 |
| 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | -0.009000 |
| 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | 0.007133 |
| 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | -0.019241 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | -0.018200 |
| 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | 0.012289 |
| 7 1 2 1 | 10 3 1 3 | 34 57 | 41502 | -0.012545 |
| 7 1 2 1 | 11 3 1 3 | 35 57 | 41503 | -0.014012 |
| 7 1 2 1 | 12 3 1 3 | 36 57 | 41504 | 0.007848 |
| 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | -0.019989 |
| 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | 0.016930 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | 0.010003 |
| 6 1 3 1 | 9 4 1 3 | 49 58 | 41589 | 0.010620 |
| 6 1 3 1 | 11 4 1 3 | 51 58 | 41591 | 0.007288 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | 0.011139 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | 0.028265 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | 0.016962 |
| 4 1 5 1 | 4 3 1 3 | 60 57 | 41528 | 0.011760 |
| 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | 0.009000 |
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | 0.010386 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.007223 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | 0.008354 |
| 8 2 1 2 | 2 13 3 1 | 18 94 | 44150 | 0.008422 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | -0.028265 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | -0.016962 |
| 8 2 1 2 | 3 14 2 1 | 11 95 | 44215 | -0.011760 |
| 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | -0.009000 |
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.010386 |
| 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | 0.019241 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | 0.018200 |
| 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | 0.012289 |
| 6 2 3 2 | 2 13 1 1 | 42 94 | 44174 | 0.012545 |
| 6 2 3 2 | 3 13 1 1 | 43 94 | 44175 | 0.014012 |
| 6 2 3 2 | 4 13 1 1 | 44 94 | 44176 | -0.007848 |
| 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | 0.019989 |
| 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | -0.016930 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | 0.010003 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | -0.021265 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | -0.011131 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | 44200 | -0.011598 |
| 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | 0.009000 |
| 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | -0.007133 |
| 4 2 5 2 | 1 14 1 1 | 57 95 | 44261 | -0.010620 |
| 4 2 5 2 | 3 14 1 1 | 59 95 | 44263 | 0.007288 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | -0.011139 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.007223 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.196970
Printed all double excitations greater than 0.006936
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.4741 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6648 %
Double Excitation Contribution : 4.3352 %
||T1||/||T2|| : 4.6976
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | 0.648592 |
| 6 3 | 2 1 | 42 | | 0.236123 |
| 7 2 | 1 1 | 25 | | 0.648592 |
| 7 2 | 2 1 | 26 | | 0.236123 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.062153 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.062153 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.195617
Printed all double excitations greater than 0.041642
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.5559 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0586 %
Double Excitation Contribution : 6.9414 %
||T1||/||T2|| : 3.6615
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 2 | 65 | | 0.919056 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 17 12 1 1 | 17 36 | 5967 | 0.060957 |
| 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | 0.066272 |
| 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | 0.066272 |
| 1 2 5 3 | 1 3 1 1 | 117 42 | 7087 | 0.060957 |
| 1 8 5 5 | 24 5 2 1 | 167 59 | 10027 | 0.056140 |
| 8 5 1 5 | 7 11 2 2 | 15 150 | 48179 | 0.062156 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9316
Printed all single excitations greater than 0.192934
Printed all double excitations greater than 0.052693
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.678909
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.673720 18.332849
2 0.679497 18.490063
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.679497
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.673719 18.332836
2 0.679497 18.490043
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -108.254929146082731
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.3328 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0358 %
Double Excitation Contribution : 2.9642 %
||T1||/||T2|| : 5.7216
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | 0.646288 |
| 6 3 | 2 1 | 42 | | 0.254945 |
| 7 2 | 1 1 | 25 | | -0.646288 |
| 7 2 | 2 1 | 26 | | -0.254945 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 13 12 2 1 | 41 36 | 5991 | -0.009862 |
| 5 3 1 2 | 16 12 2 1 | 44 36 | 5994 | -0.006889 |
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | 0.008315 |
| 7 3 3 2 | 10 11 1 1 | 110 35 | 5890 | 0.008409 |
| 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | 0.012176 |
| 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | 0.008989 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | -0.012615 |
| 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | 0.008989 |
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | -0.009947 |
| 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | 0.007275 |
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | -0.008315 |
| 5 2 1 3 | 12 3 2 1 | 40 42 | 7010 | -0.008409 |
| 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | -0.012176 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | 0.012615 |
| 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | -0.008989 |
| 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | -0.008989 |
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | 0.009947 |
| 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | -0.007275 |
| 1 2 5 3 | 10 3 1 1 | 126 42 | 7096 | 0.009862 |
| 1 2 5 3 | 13 3 1 1 | 129 42 | 7099 | 0.006889 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | 0.015396 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | 0.013206 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | 0.015396 |
| 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | 0.013208 |
| 6 3 1 1 | 12 3 1 2 | 12 18 | 13850 | 0.008071 |
| 6 3 1 1 | 6 3 2 2 | 22 18 | 13860 | 0.008072 |
| 6 3 1 1 | 2 3 3 3 | 34 33 | 15582 | 0.012580 |
| 6 3 1 1 | 15 4 2 3 | 31 34 | 15693 | -0.012605 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.009395 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | 0.014359 |
| 8 3 3 1 | 6 2 1 3 | 82 32 | 15516 | 0.006977 |
| 2 3 5 1 | 3 1 2 2 | 102 16 | 13712 | -0.006941 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | 0.017104 |
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | 0.017105 |
| 2 3 5 1 | 10 3 1 3 | 94 33 | 15642 | 0.009799 |
| 2 3 5 1 | 5 3 2 3 | 104 33 | 15652 | 0.009800 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | 0.016154 |
| 2 4 5 2 | 11 6 2 1 | 110 51 | 17710 | 0.010316 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | 0.016150 |
| 5 1 2 3 | 12 23 1 1 | 60 76 | 20510 | 0.010314 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | -0.010006 |
| 5 1 2 3 | 10 24 1 1 | 58 77 | 20622 | -0.007299 |
| 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | 0.010002 |
| 2 1 5 3 | 3 2 2 1 | 102 55 | 18158 | 0.007296 |
| 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | -0.008626 |
| 6 7 1 5 | 5 7 1 2 | 5 103 | 23533 | -0.007222 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | 0.015396 |
| 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | 0.013208 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | -0.015396 |
| 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | -0.013206 |
| 7 2 1 1 | 14 3 1 2 | 14 18 | 26620 | 0.008072 |
| 7 2 1 1 | 7 3 3 2 | 39 18 | 26645 | -0.008071 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | -0.017104 |
| 7 2 1 1 | 2 3 3 3 | 34 33 | 28350 | -0.012580 |
| 7 2 1 1 | 7 4 1 3 | 7 34 | 28437 | -0.009799 |
| 7 2 1 1 | 15 4 2 3 | 31 34 | 28461 | 0.012605 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | -0.009395 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | -0.014359 |
| 5 2 3 1 | 26 2 1 3 | 82 32 | 28284 | -0.006977 |
| 3 2 5 1 | 3 1 2 2 | 102 16 | 26480 | 0.006941 |
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | 0.017105 |
| 3 2 5 1 | 12 3 1 3 | 96 33 | 28412 | 0.009800 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | -0.016150 |
| 7 1 1 2 | 2 4 1 1 | 2 49 | 30142 | -0.010314 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | 0.010006 |
| 3 1 5 2 | 15 4 2 1 | 114 49 | 30254 | 0.007299 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | 0.016154 |
| 3 1 5 2 | 10 14 1 1 | 94 59 | 31374 | 0.010316 |
| 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | 0.010002 |
| 3 1 5 2 | 2 18 1 1 | 86 63 | 31822 | 0.007296 |
| 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | 0.008626 |
| 7 6 1 5 | 5 7 1 2 | 5 103 | 36301 | 0.007222 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | 0.008315 |
| 8 1 1 1 | 2 3 2 3 | 10 57 | 41478 | 0.008409 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.020780 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | 0.011071 |
| 8 1 1 1 | 3 4 1 3 | 3 58 | 41543 | 0.011498 |
| 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | -0.008989 |
| 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | 0.007149 |
| 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | -0.018747 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | -0.017772 |
| 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | 0.012177 |
| 7 1 2 1 | 10 3 1 3 | 34 57 | 41502 | -0.012423 |
| 7 1 2 1 | 11 3 1 3 | 35 57 | 41503 | -0.013917 |
| 7 1 2 1 | 12 3 1 3 | 36 57 | 41504 | 0.007821 |
| 7 1 2 1 | 14 3 1 3 | 38 57 | 41506 | -0.006914 |
| 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | -0.019511 |
| 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | 0.016785 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | 0.009949 |
| 6 1 3 1 | 9 4 1 3 | 49 58 | 41589 | 0.010598 |
| 6 1 3 1 | 11 4 1 3 | 51 58 | 41591 | 0.007273 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | 0.011001 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | 0.027731 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | 0.016864 |
| 4 1 5 1 | 4 3 1 3 | 60 57 | 41528 | 0.011674 |
| 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | 0.008989 |
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | 0.010393 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.007146 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | 0.008315 |
| 8 2 1 2 | 2 13 3 1 | 18 94 | 44150 | 0.008409 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | -0.027731 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | -0.016864 |
| 8 2 1 2 | 3 14 2 1 | 11 95 | 44215 | -0.011674 |
| 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | -0.008989 |
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.010393 |
| 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | 0.018747 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | 0.017772 |
| 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | 0.012177 |
| 6 2 3 2 | 2 13 1 1 | 42 94 | 44174 | 0.012423 |
| 6 2 3 2 | 3 13 1 1 | 43 94 | 44175 | 0.013917 |
| 6 2 3 2 | 4 13 1 1 | 44 94 | 44176 | -0.007821 |
| 6 2 3 2 | 6 13 1 1 | 46 94 | 44178 | 0.006914 |
| 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | 0.019511 |
| 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | -0.016785 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | 0.009949 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | -0.020780 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | -0.011071 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | 44200 | -0.011498 |
| 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | 0.008989 |
| 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | -0.007149 |
| 4 2 5 2 | 1 14 1 1 | 57 95 | 44261 | -0.010598 |
| 4 2 5 2 | 3 14 1 1 | 59 95 | 44263 | 0.007273 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | -0.011001 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.007146 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.197014
Printed all double excitations greater than 0.006887
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.4900 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7601 %
Double Excitation Contribution : 4.2399 %
||T1||/||T2|| : 4.7524
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | 0.648952 |
| 6 3 | 2 1 | 42 | | 0.236142 |
| 7 2 | 1 1 | 25 | | 0.648952 |
| 7 2 | 2 1 | 26 | | 0.236142 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.060658 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.060658 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.195714
Printed all double excitations greater than 0.041182
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.673719
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.673724 18.332959
Converged root to diff. -0.000005 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -108.260701880674517
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.3330 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0358 %
Double Excitation Contribution : 2.9642 %
||T1||/||T2|| : 5.7216
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | 0.646288 |
| 6 3 | 2 1 | 42 | | 0.254945 |
| 7 2 | 1 1 | 25 | | -0.646288 |
| 7 2 | 2 1 | 26 | | -0.254945 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 13 12 2 1 | 41 36 | 5991 | -0.009862 |
| 5 3 1 2 | 16 12 2 1 | 44 36 | 5994 | -0.006889 |
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | 0.008315 |
| 7 3 3 2 | 10 11 1 1 | 110 35 | 5890 | 0.008409 |
| 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | 0.012176 |
| 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | 0.008989 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | -0.012615 |
| 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | 0.008989 |
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | -0.009947 |
| 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | 0.007275 |
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | -0.008315 |
| 5 2 1 3 | 12 3 2 1 | 40 42 | 7010 | -0.008409 |
| 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | -0.012176 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | 0.012615 |
| 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | -0.008989 |
| 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | -0.008989 |
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | 0.009947 |
| 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | -0.007275 |
| 1 2 5 3 | 10 3 1 1 | 126 42 | 7096 | 0.009862 |
| 1 2 5 3 | 13 3 1 1 | 129 42 | 7099 | 0.006889 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | 0.015396 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | 0.013206 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | 0.015396 |
| 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | 0.013208 |
| 6 3 1 1 | 12 3 1 2 | 12 18 | 13850 | 0.008071 |
| 6 3 1 1 | 6 3 2 2 | 22 18 | 13860 | 0.008072 |
| 6 3 1 1 | 2 3 3 3 | 34 33 | 15582 | 0.012580 |
| 6 3 1 1 | 15 4 2 3 | 31 34 | 15693 | -0.012605 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.009395 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | 0.014359 |
| 8 3 3 1 | 6 2 1 3 | 82 32 | 15516 | 0.006977 |
| 2 3 5 1 | 3 1 2 2 | 102 16 | 13712 | -0.006941 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | 0.017104 |
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | 0.017105 |
| 2 3 5 1 | 10 3 1 3 | 94 33 | 15642 | 0.009799 |
| 2 3 5 1 | 5 3 2 3 | 104 33 | 15652 | 0.009800 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | 0.016154 |
| 2 4 5 2 | 11 6 2 1 | 110 51 | 17710 | 0.010316 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | 0.016150 |
| 5 1 2 3 | 12 23 1 1 | 60 76 | 20510 | 0.010314 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | -0.010006 |
| 5 1 2 3 | 10 24 1 1 | 58 77 | 20622 | -0.007299 |
| 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | 0.010002 |
| 2 1 5 3 | 3 2 2 1 | 102 55 | 18158 | 0.007296 |
| 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | -0.008626 |
| 6 7 1 5 | 5 7 1 2 | 5 103 | 23533 | -0.007222 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | 0.015396 |
| 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | 0.013208 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | -0.015396 |
| 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | -0.013206 |
| 7 2 1 1 | 14 3 1 2 | 14 18 | 26620 | 0.008072 |
| 7 2 1 1 | 7 3 3 2 | 39 18 | 26645 | -0.008071 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | -0.017104 |
| 7 2 1 1 | 2 3 3 3 | 34 33 | 28350 | -0.012580 |
| 7 2 1 1 | 7 4 1 3 | 7 34 | 28437 | -0.009799 |
| 7 2 1 1 | 15 4 2 3 | 31 34 | 28461 | 0.012605 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | -0.009395 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | -0.014359 |
| 5 2 3 1 | 26 2 1 3 | 82 32 | 28284 | -0.006977 |
| 3 2 5 1 | 3 1 2 2 | 102 16 | 26480 | 0.006941 |
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | 0.017105 |
| 3 2 5 1 | 12 3 1 3 | 96 33 | 28412 | 0.009800 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | -0.016150 |
| 7 1 1 2 | 2 4 1 1 | 2 49 | 30142 | -0.010314 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | 0.010006 |
| 3 1 5 2 | 15 4 2 1 | 114 49 | 30254 | 0.007299 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | 0.016154 |
| 3 1 5 2 | 10 14 1 1 | 94 59 | 31374 | 0.010316 |
| 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | 0.010002 |
| 3 1 5 2 | 2 18 1 1 | 86 63 | 31822 | 0.007296 |
| 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | 0.008626 |
| 7 6 1 5 | 5 7 1 2 | 5 103 | 36301 | 0.007222 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | 0.008315 |
| 8 1 1 1 | 2 3 2 3 | 10 57 | 41478 | 0.008409 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.020780 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | 0.011071 |
| 8 1 1 1 | 3 4 1 3 | 3 58 | 41543 | 0.011498 |
| 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | -0.008989 |
| 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | 0.007149 |
| 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | -0.018747 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | -0.017772 |
| 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | 0.012177 |
| 7 1 2 1 | 10 3 1 3 | 34 57 | 41502 | -0.012423 |
| 7 1 2 1 | 11 3 1 3 | 35 57 | 41503 | -0.013917 |
| 7 1 2 1 | 12 3 1 3 | 36 57 | 41504 | 0.007821 |
| 7 1 2 1 | 14 3 1 3 | 38 57 | 41506 | -0.006914 |
| 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | -0.019511 |
| 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | 0.016785 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | 0.009949 |
| 6 1 3 1 | 9 4 1 3 | 49 58 | 41589 | 0.010598 |
| 6 1 3 1 | 11 4 1 3 | 51 58 | 41591 | 0.007273 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | 0.011001 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | 0.027731 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | 0.016864 |
| 4 1 5 1 | 4 3 1 3 | 60 57 | 41528 | 0.011674 |
| 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | 0.008989 |
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | 0.010393 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.007146 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | 0.008315 |
| 8 2 1 2 | 2 13 3 1 | 18 94 | 44150 | 0.008409 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | -0.027731 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | -0.016864 |
| 8 2 1 2 | 3 14 2 1 | 11 95 | 44215 | -0.011674 |
| 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | -0.008989 |
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.010393 |
| 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | 0.018747 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | 0.017772 |
| 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | 0.012177 |
| 6 2 3 2 | 2 13 1 1 | 42 94 | 44174 | 0.012423 |
| 6 2 3 2 | 3 13 1 1 | 43 94 | 44175 | 0.013917 |
| 6 2 3 2 | 4 13 1 1 | 44 94 | 44176 | -0.007821 |
| 6 2 3 2 | 6 13 1 1 | 46 94 | 44178 | 0.006914 |
| 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | 0.019511 |
| 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | -0.016785 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | 0.009949 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | -0.020780 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | -0.011071 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | 44200 | -0.011498 |
| 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | 0.008989 |
| 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | -0.007149 |
| 4 2 5 2 | 1 14 1 1 | 57 95 | 44261 | -0.010598 |
| 4 2 5 2 | 3 14 1 1 | 59 95 | 44263 | 0.007273 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | -0.011001 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.007146 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.197014
Printed all double excitations greater than 0.006887
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 98992
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.998939
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6422612865 17.4768186289
2 0.6683129914 18.1857215828
3 0.9878550550 26.8809034456
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.292164450376816
@@ 8 2 -108.266112745385982
@@ 8 3 -107.946570681825918
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.4768 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1955 %
Double Excitation Contribution (+/-): 0.1698 % / 0.6347 %
||T1||/||T2|| : 11.1041
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | 0.638672 |
| 6 3 | 2 1 | 42 | | 0.285507 |
| 7 2 | 1 1 | 25 | | 0.638672 |
| 7 2 | 2 1 | 26 | | 0.285507 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 13 12 2 1 | 41 36 | (-) 5991 | -0.004086 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | 0.003737 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | -0.004284 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.008250 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | -0.004284 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.007216 |
| 1 2 5 3 | 10 3 1 1 | 126 42 | (+) 7096 | -0.003670 |
| 1 2 5 3 | 10 3 1 1 | 126 42 | (-) 7096 | -0.004086 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | 0.003737 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.007717 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | -0.006638 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | -0.004772 |
| 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | -0.005235 |
| 6 3 1 1 | 12 3 1 2 | 12 18 | (-) 13850 | -0.004363 |
| 6 3 1 1 | 2 3 3 3 | 34 33 | (-) 15582 | -0.006173 |
| 6 3 1 1 | 15 4 2 3 | 31 34 | (-) 15693 | 0.004913 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.004850 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | -0.007044 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.008201 |
| 2 3 5 1 | 10 3 1 3 | 94 33 | (-) 15642 | -0.004828 |
| 2 3 5 1 | 3 3 2 3 | 102 33 | (-) 15650 | -0.003826 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | -0.006334 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | 0.005273 |
| 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | 0.005004 |
| 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | 0.006433 |
| 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | -0.005951 |
| 2 4 5 2 | 13 5 2 1 | 112 50 | (-) 17598 | -0.004648 |
| 2 4 5 2 | 6 8 2 1 | 105 53 | (-) 17933 | -0.004262 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | -0.007689 |
| 5 1 2 3 | 12 23 1 1 | 60 76 | (-) 20510 | -0.004927 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.004905 |
| 5 1 2 3 | 10 24 1 1 | 58 77 | (-) 20622 | 0.003699 |
| 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | 0.003970 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | 0.004772 |
| 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | 0.005235 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.007717 |
| 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.006638 |
| 7 2 1 1 | 7 3 3 2 | 39 18 | (-) 26645 | -0.004363 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.008201 |
| 7 2 1 1 | 2 3 3 3 | 34 33 | (-) 28350 | -0.006173 |
| 7 2 1 1 | 7 4 1 3 | 7 34 | (-) 28437 | -0.004828 |
| 7 2 1 1 | 15 4 2 3 | 31 34 | (-) 28461 | 0.004913 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.004850 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | -0.007044 |
| 3 2 5 1 | 10 3 1 3 | 94 33 | (-) 28410 | -0.003826 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | -0.007689 |
| 7 1 1 2 | 2 4 1 1 | 2 49 | (-) 30142 | -0.004927 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.004905 |
| 3 1 5 2 | 15 4 2 1 | 114 49 | (-) 30254 | 0.003699 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | -0.006334 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | 0.005273 |
| 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | 0.005004 |
| 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | 0.006433 |
| 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | -0.005951 |
| 3 1 5 2 | 12 13 1 1 | 96 58 | (-) 31262 | -0.004648 |
| 3 1 5 2 | 5 16 1 1 | 89 61 | (-) 31597 | -0.004262 |
| 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | 0.003970 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | 0.004298 |
| 8 1 1 1 | 7 3 1 3 | 7 57 | (+) 41475 | -0.004472 |
| 8 1 1 1 | 2 3 2 3 | 10 57 | (-) 41478 | 0.004194 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.010038 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | 0.005388 |
| 8 1 1 1 | 3 4 1 3 | 3 58 | (-) 41543 | 0.005505 |
| 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | -0.004573 |
| 7 1 2 1 | 7 3 1 3 | 31 57 | (+) 41499 | 0.007792 |
| 7 1 2 1 | 7 3 1 3 | 31 57 | (-) 41499 | -0.008581 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | 0.005424 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | -0.008530 |
| 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | 0.006120 |
| 7 1 2 1 | 10 3 1 3 | 34 57 | (+) 41502 | 0.003697 |
| 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | -0.006029 |
| 7 1 2 1 | 11 3 1 3 | 35 57 | (+) 41503 | 0.005588 |
| 7 1 2 1 | 11 3 1 3 | 35 57 | (-) 41503 | -0.006498 |
| 7 1 2 1 | 12 3 1 3 | 36 57 | (-) 41504 | 0.003777 |
| 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | -0.009112 |
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | 0.007947 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | 0.005108 |
| 6 1 3 1 | 9 4 1 3 | 49 58 | (-) 41589 | 0.005140 |
| 6 1 3 1 | 11 4 1 3 | 51 58 | (-) 41591 | 0.003631 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | (+) 41666 | -0.003715 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | 0.005489 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.013809 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | 0.007021 |
| 4 1 5 1 | 4 3 1 3 | 60 57 | (-) 41528 | 0.006185 |
| 4 1 5 1 | 6 3 1 3 | 62 57 | (-) 41530 | 0.004399 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | -0.004298 |
| 8 2 1 2 | 7 13 2 1 | 15 94 | (+) 44147 | -0.004472 |
| 8 2 1 2 | 2 13 3 1 | 18 94 | (-) 44150 | -0.004194 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.013809 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | 0.007021 |
| 8 2 1 2 | 3 14 2 1 | 11 95 | (-) 44215 | 0.006185 |
| 8 2 1 2 | 5 14 2 1 | 13 95 | (-) 44217 | 0.004399 |
| 7 2 2 2 | 15 13 1 1 | 39 94 | (+) 44171 | 0.007792 |
| 7 2 2 2 | 15 13 1 1 | 39 94 | (-) 44171 | -0.008581 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | 0.005424 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | -0.008530 |
| 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | -0.006120 |
| 6 2 3 2 | 2 13 1 1 | 42 94 | (+) 44174 | 0.003697 |
| 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | -0.006029 |
| 6 2 3 2 | 3 13 1 1 | 43 94 | (+) 44175 | 0.005588 |
| 6 2 3 2 | 3 13 1 1 | 43 94 | (-) 44175 | -0.006498 |
| 6 2 3 2 | 4 13 1 1 | 44 94 | (-) 44176 | 0.003777 |
| 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | -0.009112 |
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | 0.007947 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | -0.005108 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.008250 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.010038 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | 0.005388 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.007216 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | (-) 44200 | 0.005505 |
| 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | -0.004573 |
| 4 2 5 2 | 1 14 1 1 | 57 95 | (-) 44261 | 0.005140 |
| 4 2 5 2 | 3 14 1 1 | 59 95 | (-) 44263 | -0.003631 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | (+) 44338 | -0.003715 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | 0.005489 |
| 8 3 1 3 | 2 1 3 1 | 18 97 | (+) 44366 | 0.003670 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.199194
Printed all double excitations greater than 0.003588
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.1857 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6720 %
Double Excitation Contribution (+/-): 0.2105 % / 1.1174 %
||T1||/||T2|| : 8.6199
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | -0.650370 |
| 6 3 | 2 1 | 42 | | -0.260251 |
| 7 2 | 1 1 | 25 | | 0.650370 |
| 7 2 | 2 1 | 26 | | 0.260251 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | 0.032077 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.032077 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.198668
Printed all double excitations greater than 0.023047
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.8809 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.7063 %
Double Excitation Contribution (+/-): 0.3919 % / 11.9018 %
||T1||/||T2|| : 2.6710
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 2 | 65 | | 0.902343 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | -0.190722 |
| 6 3 1 1 | 2 3 3 3 | 34 33 | (-) 15582 | -0.075989 |
| 6 3 1 1 | 15 4 2 3 | 31 34 | (-) 15693 | -0.092042 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.190722 |
| 7 2 1 1 | 2 3 3 3 | 34 33 | (-) 28350 | -0.075989 |
| 7 2 1 1 | 15 4 2 3 | 31 34 | (-) 28461 | -0.092042 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9568
Printed all single excitations greater than 0.187303
Printed all double excitations greater than 0.070125
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.987855
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.642262 17.476832
2 0.668318 18.185847
3 0.987940 26.883205
Converged root to diff. -0.000085 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -107.946486098761369
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.4768 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1955 %
Double Excitation Contribution (+/-): 0.1698 % / 0.6347 %
||T1||/||T2|| : 11.1043
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | 0.638671 |
| 6 3 | 2 1 | 42 | | 0.285508 |
| 7 2 | 1 1 | 25 | | 0.638671 |
| 7 2 | 2 1 | 26 | | 0.285508 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 13 12 2 1 | 41 36 | (-) 5991 | -0.004086 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | 0.003737 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | -0.004284 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.008250 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | -0.004284 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.007216 |
| 1 2 5 3 | 10 3 1 1 | 126 42 | (+) 7096 | -0.003670 |
| 1 2 5 3 | 10 3 1 1 | 126 42 | (-) 7096 | -0.004086 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | 0.003737 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.007717 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | -0.006638 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | -0.004772 |
| 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | -0.005235 |
| 6 3 1 1 | 12 3 1 2 | 12 18 | (-) 13850 | -0.004363 |
| 6 3 1 1 | 2 3 3 3 | 34 33 | (-) 15582 | -0.006173 |
| 6 3 1 1 | 15 4 2 3 | 31 34 | (-) 15693 | 0.004914 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.004848 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | -0.007045 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.008201 |
| 2 3 5 1 | 10 3 1 3 | 94 33 | (-) 15642 | -0.004828 |
| 2 3 5 1 | 3 3 2 3 | 102 33 | (-) 15650 | -0.003826 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | -0.006334 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | 0.005273 |
| 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | 0.005004 |
| 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | 0.006433 |
| 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | -0.005951 |
| 2 4 5 2 | 13 5 2 1 | 112 50 | (-) 17598 | -0.004648 |
| 2 4 5 2 | 6 8 2 1 | 105 53 | (-) 17933 | -0.004261 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | -0.007689 |
| 5 1 2 3 | 12 23 1 1 | 60 76 | (-) 20510 | -0.004927 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.004906 |
| 5 1 2 3 | 10 24 1 1 | 58 77 | (-) 20622 | 0.003699 |
| 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | 0.003969 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | 0.004772 |
| 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | 0.005235 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.007717 |
| 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.006638 |
| 7 2 1 1 | 7 3 3 2 | 39 18 | (-) 26645 | -0.004363 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.008201 |
| 7 2 1 1 | 2 3 3 3 | 34 33 | (-) 28350 | -0.006173 |
| 7 2 1 1 | 7 4 1 3 | 7 34 | (-) 28437 | -0.004828 |
| 7 2 1 1 | 15 4 2 3 | 31 34 | (-) 28461 | 0.004914 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.004848 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | -0.007045 |
| 3 2 5 1 | 10 3 1 3 | 94 33 | (-) 28410 | -0.003826 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | -0.007689 |
| 7 1 1 2 | 2 4 1 1 | 2 49 | (-) 30142 | -0.004927 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.004906 |
| 3 1 5 2 | 15 4 2 1 | 114 49 | (-) 30254 | 0.003699 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | -0.006334 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | 0.005273 |
| 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | 0.005004 |
| 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | 0.006433 |
| 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | -0.005951 |
| 3 1 5 2 | 12 13 1 1 | 96 58 | (-) 31262 | -0.004648 |
| 3 1 5 2 | 5 16 1 1 | 89 61 | (-) 31597 | -0.004261 |
| 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | 0.003969 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | 0.004298 |
| 8 1 1 1 | 7 3 1 3 | 7 57 | (+) 41475 | -0.004472 |
| 8 1 1 1 | 2 3 2 3 | 10 57 | (-) 41478 | 0.004194 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.010038 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | 0.005388 |
| 8 1 1 1 | 3 4 1 3 | 3 58 | (-) 41543 | 0.005505 |
| 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | -0.004573 |
| 7 1 2 1 | 7 3 1 3 | 31 57 | (+) 41499 | 0.007791 |
| 7 1 2 1 | 7 3 1 3 | 31 57 | (-) 41499 | -0.008581 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | 0.005423 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | -0.008529 |
| 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | 0.006120 |
| 7 1 2 1 | 10 3 1 3 | 34 57 | (+) 41502 | 0.003697 |
| 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | -0.006028 |
| 7 1 2 1 | 11 3 1 3 | 35 57 | (+) 41503 | 0.005588 |
| 7 1 2 1 | 11 3 1 3 | 35 57 | (-) 41503 | -0.006498 |
| 7 1 2 1 | 12 3 1 3 | 36 57 | (-) 41504 | 0.003776 |
| 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | -0.009112 |
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | 0.007947 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | 0.005108 |
| 6 1 3 1 | 9 4 1 3 | 49 58 | (-) 41589 | 0.005140 |
| 6 1 3 1 | 11 4 1 3 | 51 58 | (-) 41591 | 0.003631 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | (+) 41666 | -0.003715 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | 0.005488 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.013808 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | 0.007021 |
| 4 1 5 1 | 4 3 1 3 | 60 57 | (-) 41528 | 0.006184 |
| 4 1 5 1 | 6 3 1 3 | 62 57 | (-) 41530 | 0.004399 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | -0.004298 |
| 8 2 1 2 | 7 13 2 1 | 15 94 | (+) 44147 | -0.004472 |
| 8 2 1 2 | 2 13 3 1 | 18 94 | (-) 44150 | -0.004194 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.013808 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | 0.007021 |
| 8 2 1 2 | 3 14 2 1 | 11 95 | (-) 44215 | 0.006184 |
| 8 2 1 2 | 5 14 2 1 | 13 95 | (-) 44217 | 0.004399 |
| 7 2 2 2 | 15 13 1 1 | 39 94 | (+) 44171 | 0.007791 |
| 7 2 2 2 | 15 13 1 1 | 39 94 | (-) 44171 | -0.008581 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | 0.005423 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | -0.008529 |
| 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | -0.006120 |
| 6 2 3 2 | 2 13 1 1 | 42 94 | (+) 44174 | 0.003697 |
| 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | -0.006028 |
| 6 2 3 2 | 3 13 1 1 | 43 94 | (+) 44175 | 0.005588 |
| 6 2 3 2 | 3 13 1 1 | 43 94 | (-) 44175 | -0.006498 |
| 6 2 3 2 | 4 13 1 1 | 44 94 | (-) 44176 | 0.003776 |
| 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | -0.009112 |
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | 0.007947 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | -0.005108 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.008250 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.010038 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | 0.005388 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.007216 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | (-) 44200 | 0.005505 |
| 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | -0.004573 |
| 4 2 5 2 | 1 14 1 1 | 57 95 | (-) 44261 | 0.005140 |
| 4 2 5 2 | 3 14 1 1 | 59 95 | (-) 44263 | -0.003631 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | (+) 44338 | -0.003715 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | 0.005488 |
| 8 3 1 3 | 2 1 3 1 | 18 97 | (+) 44366 | 0.003670 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.199194
Printed all double excitations greater than 0.003588
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.1858 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6720 %
Double Excitation Contribution (+/-): 0.2105 % / 1.1174 %
||T1||/||T2|| : 8.6199
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | -0.650370 |
| 6 3 | 2 1 | 42 | | -0.260251 |
| 7 2 | 1 1 | 25 | | 0.650370 |
| 7 2 | 2 1 | 26 | | 0.260251 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | 0.032077 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.032077 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.198668
Printed all double excitations greater than 0.023047
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.8832 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.8277 %
Double Excitation Contribution (+/-): 0.3902 % / 11.7822 %
||T1||/||T2|| : 2.6861
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 2 | 65 | | 0.902966 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | -0.189583 |
| 6 3 1 1 | 2 3 3 3 | 34 33 | (-) 15582 | -0.075555 |
| 6 3 1 1 | 15 4 2 3 | 31 34 | (-) 15693 | -0.091588 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.189583 |
| 7 2 1 1 | 2 3 3 3 | 34 33 | (-) 28350 | -0.075555 |
| 7 2 1 1 | 15 4 2 3 | 31 34 | (-) 28461 | -0.091588 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9568
Printed all single excitations greater than 0.187433
Printed all double excitations greater than 0.069778
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.668318
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.642546 17.484574
2 0.668917 18.202159
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.668917
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.642546 17.484573
2 0.668917 18.202152
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -108.265508939690562
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.4846 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2079 %
Double Excitation Contribution (+/-): 0.1664 % / 0.6257 %
||T1||/||T2|| : 11.1911
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | 0.638713 |
| 6 3 | 2 1 | 42 | | 0.285479 |
| 7 2 | 1 1 | 25 | | 0.638713 |
| 7 2 | 2 1 | 26 | | 0.285479 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 13 12 2 1 | 41 36 | (-) 5991 | -0.004072 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | 0.003726 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | -0.004258 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.008060 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | -0.004258 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.007166 |
| 1 2 5 3 | 10 3 1 1 | 126 42 | (+) 7096 | -0.003653 |
| 1 2 5 3 | 10 3 1 1 | 126 42 | (-) 7096 | -0.004072 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | 0.003726 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.007673 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | -0.006628 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | -0.004743 |
| 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | -0.005228 |
| 6 3 1 1 | 12 3 1 2 | 12 18 | (-) 13850 | -0.004348 |
| 6 3 1 1 | 2 3 3 3 | 34 33 | (-) 15582 | -0.006090 |
| 6 3 1 1 | 15 4 2 3 | 31 34 | (-) 15693 | 0.004826 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.004809 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | -0.007009 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.008122 |
| 2 3 5 1 | 10 3 1 3 | 94 33 | (-) 15642 | -0.004796 |
| 2 3 5 1 | 3 3 2 3 | 102 33 | (-) 15650 | -0.003790 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | -0.006160 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | 0.005199 |
| 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | 0.004957 |
| 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | 0.006375 |
| 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | -0.005907 |
| 2 4 5 2 | 13 5 2 1 | 112 50 | (-) 17598 | -0.004625 |
| 2 4 5 2 | 6 8 2 1 | 105 53 | (-) 17933 | -0.004246 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | -0.007636 |
| 5 1 2 3 | 12 23 1 1 | 60 76 | (-) 20510 | -0.004902 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.004894 |
| 5 1 2 3 | 10 24 1 1 | 58 77 | (-) 20622 | 0.003692 |
| 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | 0.003946 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | 0.004743 |
| 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | 0.005228 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.007673 |
| 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.006628 |
| 7 2 1 1 | 7 3 3 2 | 39 18 | (-) 26645 | -0.004348 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.008122 |
| 7 2 1 1 | 2 3 3 3 | 34 33 | (-) 28350 | -0.006090 |
| 7 2 1 1 | 7 4 1 3 | 7 34 | (-) 28437 | -0.004796 |
| 7 2 1 1 | 15 4 2 3 | 31 34 | (-) 28461 | 0.004826 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.004809 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | -0.007009 |
| 3 2 5 1 | 10 3 1 3 | 94 33 | (-) 28410 | -0.003790 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | -0.007636 |
| 7 1 1 2 | 2 4 1 1 | 2 49 | (-) 30142 | -0.004902 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.004894 |
| 3 1 5 2 | 15 4 2 1 | 114 49 | (-) 30254 | 0.003692 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | -0.006160 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | 0.005199 |
| 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | 0.004957 |
| 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | 0.006375 |
| 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | -0.005907 |
| 3 1 5 2 | 12 13 1 1 | 96 58 | (-) 31262 | -0.004625 |
| 3 1 5 2 | 5 16 1 1 | 89 61 | (-) 31597 | -0.004246 |
| 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | 0.003946 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | 0.004276 |
| 8 1 1 1 | 7 3 1 3 | 7 57 | (+) 41475 | -0.004453 |
| 8 1 1 1 | 2 3 2 3 | 10 57 | (-) 41478 | 0.004187 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.009824 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | 0.005356 |
| 8 1 1 1 | 3 4 1 3 | 3 58 | (-) 41543 | 0.005465 |
| 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | -0.004566 |
| 7 1 2 1 | 7 3 1 3 | 31 57 | (+) 41499 | 0.007563 |
| 7 1 2 1 | 7 3 1 3 | 31 57 | (-) 41499 | -0.008378 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | 0.005275 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | -0.008342 |
| 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | 0.006060 |
| 7 1 2 1 | 10 3 1 3 | 34 57 | (+) 41502 | 0.003657 |
| 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | -0.005974 |
| 7 1 2 1 | 11 3 1 3 | 35 57 | (+) 41503 | 0.005547 |
| 7 1 2 1 | 11 3 1 3 | 35 57 | (-) 41503 | -0.006459 |
| 7 1 2 1 | 12 3 1 3 | 36 57 | (-) 41504 | 0.003764 |
| 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | -0.008910 |
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | 0.007885 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | 0.005076 |
| 6 1 3 1 | 9 4 1 3 | 49 58 | (-) 41589 | 0.005129 |
| 6 1 3 1 | 11 4 1 3 | 51 58 | (-) 41591 | 0.003623 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | (+) 41666 | -0.003660 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | 0.005421 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.013563 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | 0.006980 |
| 4 1 5 1 | 4 3 1 3 | 60 57 | (-) 41528 | 0.006145 |
| 4 1 5 1 | 6 3 1 3 | 62 57 | (-) 41530 | 0.004403 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | -0.004276 |
| 8 2 1 2 | 7 13 2 1 | 15 94 | (+) 44147 | -0.004453 |
| 8 2 1 2 | 2 13 3 1 | 18 94 | (-) 44150 | -0.004187 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.013563 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | 0.006980 |
| 8 2 1 2 | 3 14 2 1 | 11 95 | (-) 44215 | 0.006145 |
| 8 2 1 2 | 5 14 2 1 | 13 95 | (-) 44217 | 0.004403 |
| 7 2 2 2 | 15 13 1 1 | 39 94 | (+) 44171 | 0.007563 |
| 7 2 2 2 | 15 13 1 1 | 39 94 | (-) 44171 | -0.008378 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | 0.005275 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | -0.008342 |
| 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | -0.006060 |
| 6 2 3 2 | 2 13 1 1 | 42 94 | (+) 44174 | 0.003657 |
| 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | -0.005974 |
| 6 2 3 2 | 3 13 1 1 | 43 94 | (+) 44175 | 0.005547 |
| 6 2 3 2 | 3 13 1 1 | 43 94 | (-) 44175 | -0.006459 |
| 6 2 3 2 | 4 13 1 1 | 44 94 | (-) 44176 | 0.003764 |
| 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | -0.008910 |
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | 0.007885 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | -0.005076 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.008060 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.009824 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | 0.005356 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.007166 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | (-) 44200 | 0.005465 |
| 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | -0.004566 |
| 4 2 5 2 | 1 14 1 1 | 57 95 | (-) 44261 | 0.005129 |
| 4 2 5 2 | 3 14 1 1 | 59 95 | (-) 44263 | -0.003623 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | (+) 44338 | -0.003660 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | 0.005421 |
| 8 3 1 3 | 2 1 3 1 | 18 97 | (+) 44366 | 0.003653 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.199206
Printed all double excitations greater than 0.003560
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2022 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7022 %
Double Excitation Contribution (+/-): 0.2063 % / 1.0916 %
||T1||/||T2|| : 8.7208
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | -0.650502 |
| 6 3 | 2 1 | 42 | | -0.260207 |
| 7 2 | 1 1 | 25 | | 0.650502 |
| 7 2 | 2 1 | 26 | | 0.260207 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | 0.031288 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.031288 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.198698
Printed all double excitations greater than 0.022784
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.642546
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.642569 17.485182
Converged root to diff. -0.000022 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -108.291857104489793
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.4852 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2086 %
Double Excitation Contribution (+/-): 0.1662 % / 0.6252 %
||T1||/||T2|| : 11.1964
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | 0.638718 |
| 6 3 | 2 1 | 42 | | 0.285473 |
| 7 2 | 1 1 | 25 | | 0.638718 |
| 7 2 | 2 1 | 26 | | 0.285473 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 13 12 2 1 | 41 36 | (-) 5991 | -0.004071 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | 0.003725 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | -0.004255 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.008050 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | -0.004255 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.007160 |
| 1 2 5 3 | 10 3 1 1 | 126 42 | (+) 7096 | -0.003652 |
| 1 2 5 3 | 10 3 1 1 | 126 42 | (-) 7096 | -0.004071 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | 0.003725 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.007670 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | -0.006628 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | -0.004740 |
| 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | -0.005228 |
| 6 3 1 1 | 12 3 1 2 | 12 18 | (-) 13850 | -0.004348 |
| 6 3 1 1 | 2 3 3 3 | 34 33 | (-) 15582 | -0.006087 |
| 6 3 1 1 | 15 4 2 3 | 31 34 | (-) 15693 | 0.004822 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.004807 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | -0.007007 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.008119 |
| 2 3 5 1 | 10 3 1 3 | 94 33 | (-) 15642 | -0.004796 |
| 2 3 5 1 | 3 3 2 3 | 102 33 | (-) 15650 | -0.003789 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | -0.006153 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | 0.005198 |
| 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | 0.004957 |
| 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | 0.006370 |
| 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | -0.005906 |
| 2 4 5 2 | 13 5 2 1 | 112 50 | (-) 17598 | -0.004625 |
| 2 4 5 2 | 6 8 2 1 | 105 53 | (-) 17933 | -0.004246 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | -0.007633 |
| 5 1 2 3 | 12 23 1 1 | 60 76 | (-) 20510 | -0.004902 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.004894 |
| 5 1 2 3 | 10 24 1 1 | 58 77 | (-) 20622 | 0.003692 |
| 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | 0.003945 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | 0.004740 |
| 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | 0.005228 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.007670 |
| 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.006628 |
| 7 2 1 1 | 7 3 3 2 | 39 18 | (-) 26645 | -0.004348 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.008119 |
| 7 2 1 1 | 2 3 3 3 | 34 33 | (-) 28350 | -0.006087 |
| 7 2 1 1 | 7 4 1 3 | 7 34 | (-) 28437 | -0.004796 |
| 7 2 1 1 | 15 4 2 3 | 31 34 | (-) 28461 | 0.004822 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.004807 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | -0.007007 |
| 3 2 5 1 | 10 3 1 3 | 94 33 | (-) 28410 | -0.003789 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | -0.007633 |
| 7 1 1 2 | 2 4 1 1 | 2 49 | (-) 30142 | -0.004902 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.004894 |
| 3 1 5 2 | 15 4 2 1 | 114 49 | (-) 30254 | 0.003692 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | -0.006153 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | 0.005198 |
| 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | 0.004957 |
| 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | 0.006370 |
| 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | -0.005906 |
| 3 1 5 2 | 12 13 1 1 | 96 58 | (-) 31262 | -0.004625 |
| 3 1 5 2 | 5 16 1 1 | 89 61 | (-) 31597 | -0.004246 |
| 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | 0.003945 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | 0.004274 |
| 8 1 1 1 | 7 3 1 3 | 7 57 | (+) 41475 | -0.004449 |
| 8 1 1 1 | 2 3 2 3 | 10 57 | (-) 41478 | 0.004186 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.009811 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | 0.005353 |
| 8 1 1 1 | 3 4 1 3 | 3 58 | (-) 41543 | 0.005461 |
| 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | -0.004566 |
| 7 1 2 1 | 7 3 1 3 | 31 57 | (+) 41499 | 0.007554 |
| 7 1 2 1 | 7 3 1 3 | 31 57 | (-) 41499 | -0.008368 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | 0.005269 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | -0.008334 |
| 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | 0.006059 |
| 7 1 2 1 | 10 3 1 3 | 34 57 | (+) 41502 | 0.003654 |
| 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | -0.005970 |
| 7 1 2 1 | 11 3 1 3 | 35 57 | (+) 41503 | 0.005544 |
| 7 1 2 1 | 11 3 1 3 | 35 57 | (-) 41503 | -0.006455 |
| 7 1 2 1 | 12 3 1 3 | 36 57 | (-) 41504 | 0.003763 |
| 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | -0.008900 |
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | 0.007881 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | 0.005074 |
| 6 1 3 1 | 9 4 1 3 | 49 58 | (-) 41589 | 0.005128 |
| 6 1 3 1 | 11 4 1 3 | 51 58 | (-) 41591 | 0.003623 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | (+) 41666 | -0.003655 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | 0.005415 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.013550 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | 0.006976 |
| 4 1 5 1 | 4 3 1 3 | 60 57 | (-) 41528 | 0.006142 |
| 4 1 5 1 | 6 3 1 3 | 62 57 | (-) 41530 | 0.004403 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | -0.004274 |
| 8 2 1 2 | 7 13 2 1 | 15 94 | (+) 44147 | -0.004449 |
| 8 2 1 2 | 2 13 3 1 | 18 94 | (-) 44150 | -0.004186 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.013550 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | 0.006976 |
| 8 2 1 2 | 3 14 2 1 | 11 95 | (-) 44215 | 0.006142 |
| 8 2 1 2 | 5 14 2 1 | 13 95 | (-) 44217 | 0.004403 |
| 7 2 2 2 | 15 13 1 1 | 39 94 | (+) 44171 | 0.007554 |
| 7 2 2 2 | 15 13 1 1 | 39 94 | (-) 44171 | -0.008368 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | 0.005269 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | -0.008334 |
| 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | -0.006059 |
| 6 2 3 2 | 2 13 1 1 | 42 94 | (+) 44174 | 0.003654 |
| 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | -0.005970 |
| 6 2 3 2 | 3 13 1 1 | 43 94 | (+) 44175 | 0.005544 |
| 6 2 3 2 | 3 13 1 1 | 43 94 | (-) 44175 | -0.006455 |
| 6 2 3 2 | 4 13 1 1 | 44 94 | (-) 44176 | 0.003763 |
| 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | -0.008900 |
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | 0.007881 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | -0.005074 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.008050 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.009811 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | 0.005353 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.007160 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | (-) 44200 | 0.005461 |
| 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | -0.004566 |
| 4 2 5 2 | 1 14 1 1 | 57 95 | (-) 44261 | 0.005128 |
| 4 2 5 2 | 3 14 1 1 | 59 95 | (-) 44263 | -0.003623 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | (+) 44338 | -0.003655 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | 0.005415 |
| 8 3 1 3 | 2 1 3 1 | 18 97 | (+) 44366 | 0.003652 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.199207
Printed all double excitations greater than 0.003558
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -108.4845740250
Total MP2 energy: -108.9111177117
Total CC2 energy: -108.9131658556
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.6335893 | 17.24084 | 139056.778 | 95.65 |
| ^1Ag | 2 | 0.6583476 | 17.91455 | 144490.601 | 96.31 |
| ^1Ag | 3 | 0.7233250 | 19.68268 | 158751.493 | 95.29 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.5741825 | 15.62430 | 126018.485 | 99.14 |
| ^3Ag | 2 | 0.6381339 | 17.36451 | 140054.210 | 98.53 |
| ^3Ag | 3 | 0.7136003 | 19.41805 | 156617.171 | 98.29 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.5984364 | 16.28428 | 131341.597 | 96.05 |
| ^1B3u | 2 | 0.6371714 | 17.33832 | 139842.953 | 95.87 |
| ^1B3u | 3 | 0.7793729 | 21.20782 | 171052.587 | 96.79 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.5098686 | 13.87423 | 111903.214 | 99.12 |
| ^3B3u | 2 | 0.6266967 | 17.05328 | 137544.027 | 98.72 |
| ^3B3u | 3 | 0.7697025 | 20.94467 | 168930.177 | 98.91 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.5984364 | 16.28428 | 131341.597 | 96.05 |
| ^1B2u | 2 | 0.6371714 | 17.33832 | 139842.953 | 95.87 |
| ^1B2u | 3 | 0.7793729 | 21.20782 | 171052.587 | 96.79 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.5098686 | 13.87423 | 111903.214 | 99.12 |
| ^3B2u | 2 | 0.6266967 | 17.05328 | 137544.027 | 98.72 |
| ^3B2u | 3 | 0.7697025 | 20.94467 | 168930.177 | 98.91 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.8030361 | 21.85173 | 176246.061 | 96.92 |
| ^1B1g | 2 | 0.8074944 | 21.97304 | 177224.528 | 97.00 |
| ^1B1g | 3 | 1.0030836 | 27.29529 | 220151.406 | 96.15 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.7948043 | 21.62772 | 174439.375 | 99.04 |
| ^3B1g | 2 | 0.8084786 | 21.99982 | 177440.542 | 98.96 |
| ^3B1g | 3 | 0.9888658 | 26.90841 | 217030.950 | 98.87 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.6161569 | 16.76648 | 135230.802 | 96.18 |
| ^1B1u | 2 | 0.6421086 | 17.47266 | 140926.547 | 95.06 |
| ^1B1u | 3 | 0.7396927 | 20.12806 | 162343.774 | 95.51 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.5772085 | 15.70664 | 126682.623 | 99.27 |
| ^3B1u | 2 | 0.6183028 | 16.82488 | 135701.780 | 99.35 |
| ^3B1u | 3 | 0.6387657 | 17.38170 | 140192.865 | 98.39 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.5427541 | 14.76909 | 119120.746 | 96.19 |
| ^1B2g | 2 | 0.6570669 | 17.87970 | 144209.514 | 96.06 |
| ^1B2g | 3 | 0.8098918 | 22.03828 | 177750.698 | 96.41 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.4919474 | 13.38657 | 107969.978 | 99.08 |
| ^3B2g | 2 | 0.6522670 | 17.74909 | 143156.066 | 98.80 |
| ^3B2g | 3 | 0.8028954 | 21.84790 | 176215.175 | 98.76 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.5427541 | 14.76909 | 119120.746 | 96.19 |
| ^1B3g | 2 | 0.6570669 | 17.87970 | 144209.514 | 96.06 |
| ^1B3g | 3 | 0.8098918 | 22.03828 | 177750.698 | 96.41 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.4919474 | 13.38657 | 107969.978 | 99.08 |
| ^3B3g | 2 | 0.6522670 | 17.74909 | 143156.066 | 98.80 |
| ^3B3g | 3 | 0.8028954 | 21.84790 | 176215.175 | 98.76 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.6807443 | 18.52399 | 149406.101 | 97.91 |
| ^1Au | 2 | 0.6903422 | 18.78517 | 151512.608 | 97.62 |
| ^1Au | 3 | 1.0202361 | 27.76204 | 223915.948 | 96.33 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.6489293 | 17.65826 | 142423.515 | 99.42 |
| ^3Au | 2 | 0.6809272 | 18.52897 | 149446.254 | 99.24 |
| ^3Au | 3 | 1.0071518 | 27.40600 | 221044.273 | 98.91 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.2795765501
2 ^1Ag -108.2548182305
3 ^1Ag -108.1898408228
1 ^3Ag -108.3389833831
2 ^3Ag -108.2750319148
3 ^3Ag -108.1995655108
1 ^1B3u -108.3147295010
2 ^1B3u -108.2759944733
3 ^1B3u -108.1337929181
1 ^3B3u -108.4032972940
2 ^3B3u -108.2864691526
3 ^3B3u -108.1434633270
1 ^1B2u -108.3147295010
2 ^1B2u -108.2759944733
3 ^1B2u -108.1337929181
1 ^3B2u -108.4032972940
2 ^3B2u -108.2864691526
3 ^3B2u -108.1434633270
1 ^1B1g -108.1101297058
2 ^1B1g -108.1056714842
3 ^1B1g -107.9100822356
1 ^3B1g -108.1183615726
2 ^3B1g -108.1046872521
3 ^3B1g -107.9243000794
1 ^1B1u -108.2970089807
2 ^1B1u -108.2710572541
3 ^1B1u -108.1734731890
1 ^3B1u -108.3359573506
2 ^3B1u -108.2948630459
3 ^3B1u -108.2744001580
1 ^1B2g -108.3704117977
2 ^1B2g -108.2560989569
3 ^1B2g -108.1032740755
1 ^3B2g -108.4212184324
2 ^3B2g -108.2608988192
3 ^3B2g -108.1102704350
1 ^1B3g -108.3704117977
2 ^1B3g -108.2560989569
3 ^1B3g -108.1032740755
1 ^3B3g -108.4212184324
2 ^3B3g -108.2608988192
3 ^3B3g -108.1102704350
1 ^1Au -108.2324215644
2 ^1Au -108.2228236134
3 ^1Au -107.8929297169
1 ^3Au -108.2642365662
2 ^3Au -108.2322386123
3 ^3Au -107.9060140346
Total SCF energy: -108.4845740250
Total RSTAR energy: -108.9131658556
Total CCSD energy: -108.9216505065
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.6366797 | 17.32494 | 139735.040 | 95.12 |
| ^1Ag | 2 | 0.6581532 | 17.90926 | 144447.927 | 95.39 |
| ^1Ag | 3 | 0.7283520 | 19.81947 | 159854.782 | 94.81 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.5728834 | 15.58895 | 125733.363 | 99.01 |
| ^3Ag | 2 | 0.6407606 | 17.43598 | 140630.705 | 98.48 |
| ^3Ag | 3 | 0.7196095 | 19.58157 | 157936.035 | 98.30 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.5947301 | 16.18343 | 130528.157 | 94.47 |
| ^1B3u | 2 | 0.6380278 | 17.36162 | 140030.922 | 95.23 |
| ^1B3u | 3 | 0.7761781 | 21.12088 | 170351.409 | 96.10 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.5074202 | 13.80761 | 111365.863 | 98.91 |
| ^3B3u | 2 | 0.6265334 | 17.04884 | 137508.192 | 98.60 |
| ^3B3u | 3 | 0.7659382 | 20.84224 | 168103.996 | 98.77 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.5947301 | 16.18343 | 130528.157 | 94.47 |
| ^1B2u | 2 | 0.6380278 | 17.36162 | 140030.922 | 95.23 |
| ^1B2u | 3 | 0.7761781 | 21.12088 | 170351.409 | 96.10 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.5074202 | 13.80761 | 111365.863 | 98.91 |
| ^3B2u | 2 | 0.6265334 | 17.04884 | 137508.192 | 98.60 |
| ^3B2u | 3 | 0.7659382 | 20.84224 | 168103.996 | 98.77 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.7985950 | 21.73087 | 175271.331 | 96.25 |
| ^1B1g | 2 | 0.8025961 | 21.83975 | 176149.485 | 96.25 |
| ^1B1g | 3 | 0.9940870 | 27.05048 | 218176.865 | 92.22 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.7900390 | 21.49806 | 173393.522 | 98.88 |
| ^3B1g | 2 | 0.8036063 | 21.86724 | 176371.203 | 98.79 |
| ^3B1g | 3 | 0.9842751 | 26.78349 | 216023.402 | 98.60 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.6154957 | 16.74849 | 135085.687 | 95.33 |
| ^1B1u | 2 | 0.6461560 | 17.58280 | 141814.838 | 94.37 |
| ^1B1u | 3 | 0.7428888 | 20.21503 | 163045.246 | 94.74 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.5748853 | 15.64342 | 126172.736 | 99.15 |
| ^3B1u | 2 | 0.6127331 | 16.67332 | 134479.376 | 99.24 |
| ^3B1u | 3 | 0.6422148 | 17.47555 | 140949.852 | 98.33 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.5409658 | 14.72043 | 118728.274 | 95.09 |
| ^1B2g | 2 | 0.6569138 | 17.87553 | 144175.912 | 95.17 |
| ^1B2g | 3 | 0.8088500 | 22.00993 | 177522.044 | 95.85 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.4903745 | 13.34377 | 107624.772 | 98.93 |
| ^3B2g | 2 | 0.6506489 | 17.70506 | 142800.928 | 98.60 |
| ^3B2g | 3 | 0.8019584 | 21.82240 | 176009.530 | 98.69 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.5409658 | 14.72043 | 118728.274 | 95.09 |
| ^1B3g | 2 | 0.6569138 | 17.87553 | 144175.912 | 95.17 |
| ^1B3g | 3 | 0.8088500 | 22.00993 | 177522.044 | 95.85 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.4903745 | 13.34377 | 107624.772 | 98.93 |
| ^3B3g | 2 | 0.6506489 | 17.70506 | 142800.928 | 98.60 |
| ^3B3g | 3 | 0.8019584 | 21.82240 | 176009.530 | 98.69 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.6765716 | 18.41045 | 148490.312 | 97.43 |
| ^1Au | 2 | 0.6833642 | 18.59529 | 149981.113 | 96.52 |
| ^1Au | 3 | 1.0146804 | 27.61086 | 222696.595 | 94.72 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.6440686 | 17.52600 | 141356.723 | 99.32 |
| ^3Au | 2 | 0.6729284 | 18.31131 | 147690.707 | 98.95 |
| ^3Au | 3 | 0.9989388 | 27.18251 | 219241.731 | 97.95 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.2849708121
2 ^1Ag -108.2634973197
3 ^1Ag -108.1932985211
1 ^3Ag -108.3487671464
2 ^3Ag -108.2808898640
3 ^3Ag -108.2020409767
1 ^1B3u -108.3269204557
2 ^1B3u -108.2836226757
3 ^1B3u -108.1454723689
1 ^3B3u -108.4142302946
2 ^3B3u -108.2951170763
3 ^3B3u -108.1557123385
1 ^1B2u -108.3269204557
2 ^1B2u -108.2836226757
3 ^1B2u -108.1454723689
1 ^3B2u -108.4142302946
2 ^3B2u -108.2951170763
3 ^3B2u -108.1557123385
1 ^1B1g -108.1230555554
2 ^1B1g -108.1190543912
3 ^1B1g -107.9275635557
1 ^3B1g -108.1316114815
2 ^3B1g -108.1180441711
3 ^3B1g -107.9373754536
1 ^1B1u -108.3061548227
2 ^1B1u -108.2754945555
3 ^1B1u -108.1787616990
1 ^3B1u -108.3467652157
2 ^3B1u -108.3089173806
3 ^3B1u -108.2794357211
1 ^1B2g -108.3806846802
2 ^1B2g -108.2647367105
3 ^1B2g -108.1128005517
1 ^3B2g -108.4312759610
2 ^3B2g -108.2710016000
3 ^3B2g -108.1196920708
1 ^1B3g -108.3806846802
2 ^1B3g -108.2647367105
3 ^1B3g -108.1128005517
1 ^3B3g -108.4312759610
2 ^3B3g -108.2710016000
3 ^3B3g -108.1196920708
1 ^1Au -108.2450788576
2 ^1Au -108.2382862700
3 ^1Au -107.9069701507
1 ^3Au -108.2775818804
2 ^3Au -108.2487221252
3 ^3Au -107.9227116700
Total SCF energy: -108.4845740250
Total RSTAR energy: -108.9216505065
Total CC3 energy: -108.9344257368
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.6329963 | 17.22470 | 138926.621 | 93.71 |
| ^1Ag | 2 | 0.6561567 | 17.85493 | 144009.754 | 94.26 |
| ^1Ag | 3 | 0.7249438 | 19.72673 | 159106.782 | 93.23 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.5708784 | 15.53439 | 125293.333 | 98.77 |
| ^3Ag | 2 | 0.6388357 | 17.38360 | 140208.218 | 98.02 |
| ^3Ag | 3 | 0.7165175 | 19.49743 | 157257.417 | 97.73 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.5930540 | 16.13782 | 130160.301 | 93.03 |
| ^1B3u | 2 | 0.6352939 | 17.28723 | 139430.900 | 93.93 |
| ^1B3u | 3 | 0.7703476 | 20.96223 | 169071.759 | 95.01 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.5072099 | 13.80188 | 111319.698 | 98.66 |
| ^3B3u | 2 | 0.6244871 | 16.99316 | 137059.084 | 98.21 |
| ^3B3u | 3 | 0.7608544 | 20.70390 | 166988.240 | 98.40 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.5930540 | 16.13782 | 130160.301 | 93.03 |
| ^1B2u | 2 | 0.6352939 | 17.28723 | 139430.900 | 93.93 |
| ^1B2u | 3 | 0.7703476 | 20.96223 | 169071.759 | 95.01 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.5072099 | 13.80188 | 111319.698 | 98.66 |
| ^3B2u | 2 | 0.6244871 | 16.99316 | 137059.084 | 98.21 |
| ^3B2u | 3 | 0.7608544 | 20.70390 | 166988.240 | 98.40 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.7933440 | 21.58799 | 174118.883 | 95.25 |
| ^1B1g | 2 | 0.7972700 | 21.69482 | 174980.541 | 95.19 |
| ^1B1g | 3 | 0.9812394 | 26.70088 | 215357.154 | 68.86 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.7852845 | 21.36868 | 172350.014 | 98.54 |
| ^3B1g | 2 | 0.7984276 | 21.72632 | 175234.607 | 98.43 |
| ^3B1g | 3 | 0.9821362 | 26.72529 | 215553.984 | 98.21 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.6128007 | 16.67516 | 134494.214 | 94.31 |
| ^1B1u | 2 | 0.6432490 | 17.50370 | 141176.834 | 92.61 |
| ^1B1u | 3 | 0.7409919 | 20.16341 | 162628.917 | 93.23 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.5737420 | 15.61231 | 125921.806 | 98.96 |
| ^3B1u | 2 | 0.6112139 | 16.63198 | 134145.948 | 99.10 |
| ^3B1u | 3 | 0.6400333 | 17.41619 | 140471.064 | 97.82 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.5390876 | 14.66932 | 118316.052 | 93.95 |
| ^1B2g | 2 | 0.6557772 | 17.84461 | 143926.456 | 93.89 |
| ^1B2g | 3 | 0.8026226 | 21.84047 | 176155.307 | 94.59 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.4889077 | 13.30386 | 107302.837 | 98.70 |
| ^3B2g | 2 | 0.6499066 | 17.68486 | 142638.001 | 98.23 |
| ^3B2g | 3 | 0.7963760 | 21.67049 | 174784.336 | 98.27 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.5390876 | 14.66932 | 118316.052 | 93.95 |
| ^1B3g | 2 | 0.6557772 | 17.84461 | 143926.456 | 93.89 |
| ^1B3g | 3 | 0.8026226 | 21.84047 | 176155.307 | 94.59 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.4889077 | 13.30386 | 107302.837 | 98.70 |
| ^3B3g | 2 | 0.6499066 | 17.68486 | 142638.001 | 98.23 |
| ^3B3g | 3 | 0.7963760 | 21.67049 | 174784.336 | 98.27 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.6737239 | 18.33296 | 147865.294 | 97.04 |
| ^1Au | 2 | 0.6794966 | 18.49004 | 149132.262 | 95.76 |
| ^1Au | 3 | 1.0126593 | 27.55586 | 222253.026 | 93.06 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.6425686 | 17.48518 | 141027.512 | 99.21 |
| ^3Au | 2 | 0.6689168 | 18.20215 | 146810.266 | 98.70 |
| ^3Au | 3 | 0.9879396 | 26.88321 | 216827.686 | 87.83 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.3014294711
2 ^1Ag -108.2782690131
3 ^1Ag -108.2094818926
1 ^3Ag -108.3635473034
2 ^3Ag -108.2955900860
3 ^3Ag -108.2179082152
1 ^1B3u -108.3413717651
2 ^1B3u -108.2991318039
3 ^1B3u -108.1640781133
1 ^3B3u -108.4272158685
2 ^3B3u -108.3099385946
3 ^3B3u -108.1735713245
1 ^1B2u -108.3413717651
2 ^1B2u -108.2991318039
3 ^1B2u -108.1640781133
1 ^3B2u -108.4272158685
2 ^3B2u -108.3099385946
3 ^3B2u -108.1735713245
1 ^1B1g -108.1410817237
2 ^1B1g -108.1371557203
3 ^1B1g -107.9531863366
1 ^3B1g -108.1491412833
2 ^3B1g -108.1359981119
3 ^3B1g -107.9522895099
1 ^1B1u -108.3216250024
2 ^1B1u -108.2911767470
3 ^1B1u -108.1934338641
1 ^3B1u -108.3606837698
2 ^3B1u -108.3232118175
3 ^3B1u -108.2943924717
1 ^1B2g -108.3953381338
2 ^1B2g -108.2786485463
3 ^1B2g -108.1318030936
1 ^3B2g -108.4455180324
2 ^3B2g -108.2845191801
3 ^3B2g -108.1380496974
1 ^1B3g -108.3953381338
2 ^1B3g -108.2786485463
3 ^1B3g -108.1318030936
1 ^3B3g -108.4455180324
2 ^3B3g -108.2845191801
3 ^3B3g -108.1380496974
1 ^1Au -108.2607018807
2 ^1Au -108.2549291461
3 ^1Au -107.9217664320
1 ^3Au -108.2918571045
2 ^3Au -108.2655089397
3 ^3Au -107.9464860988
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 71794.132 18971.833
Date and time (Linux) : Fri Jan 24 13:00:57 2020
Host name : nazare116
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 19 hours 56 minutes 38 seconds
Total wall time used in DALTON: 5 hours 16 minutes 14 seconds
Date and time (Linux) : Fri Jan 24 13:00:57 2020
Host name : nazare116
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