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BSE-PES/Data/diatomics/F2/QZ/f2_f2-22.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Jan 22 20:01:33 2020
Host name : nazare014.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/F2/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=9.0 Atoms=2
F 0.0000000 0.0000000000 0.000
F 0.00000000 0.0000000000 2.200
*******************************************************************
*********** 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: 9.00000
Number of symmetry independent centers: 2
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 9 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: D(oo,h)
Symmetry Independent Centres
----------------------------
9 : 0.00000000 0.00000000 1.10000000 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
---------------
F _1 18.998403
F _2 18.998403
Total mass: 37.996806 amu
Natural abundance: 100.000 %
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
----------------------------------------------------------------------
F 2 9.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
----------------------------------------------------------------------
total: 2 18.0000 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
F / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 1.1000000000
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.1000000000
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
Symmetry Ag ( 1)
1 F z [ 3 - 6 ]/2
Symmetry B3u ( 2)
2 F x [ 1 + 4 ]/2
Symmetry B2u ( 3)
3 F y [ 2 + 5 ]/2
Symmetry B1u ( 5)
4 F z [ 3 + 6 ]/2
Symmetry B2g ( 6)
5 F x [ 1 - 4 ]/2
Symmetry B3g ( 7)
6 F y [ 2 - 5 ]/2
Interatomic separations (in Angstrom):
--------------------------------------
F _1 F _2
------ ------
F _1: 0.000000
F _2: 1.164190 0.000000
Max interatomic separation is 1.1642 Angstrom ( 2.2000 Bohr)
between atoms 2 and 1, "F _2" and "F _1".
Min YX interatomic separation is 1.1642 Angstrom ( 2.2000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F _2 F _1 1.164190
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 12.874629 0.000000 1.000000 0.000000
IC 12.874629 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 39253.87 MHz ( 1.309368 cm-1)
@ Nuclear repulsion energy : 36.818181818182 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 30 16 16 8 30 16 16 8
Symmetry Ag ( 1)
1 F s 1 + 2
2 F s 3 + 4
3 F s 5 + 6
4 F s 7 + 8
5 F s 9 + 10
6 F pz 15 - 16
7 F pz 21 - 22
8 F pz 27 - 28
9 F pz 33 - 34
10 F dxx 35 + 36
11 F dyy 41 + 42
12 F dzz 45 + 46
13 F dxx 47 + 48
14 F dyy 53 + 54
15 F dzz 57 + 58
16 F dxx 59 + 60
17 F dyy 65 + 66
18 F dzz 69 + 70
19 F fxxz 75 - 76
20 F fyyz 85 - 86
21 F fzzz 89 - 90
22 F fxxz 95 - 96
23 F fyyz 105 - 106
24 F fzzz 109 - 110
25 F g500 111 + 112
26 F g500 117 + 118
27 F g500 121 + 122
28 F g500 131 + 132
29 F g500 135 + 136
30 F g500 139 + 140
Symmetry B3u( 2)
31 F px 11 + 12
32 F px 17 + 18
33 F px 23 + 24
34 F px 29 + 30
35 F dxz 39 - 40
36 F dxz 51 - 52
37 F dxz 63 - 64
38 F fxxx 71 + 72
39 F fxyy 77 + 78
40 F fxzz 81 + 82
41 F fxxx 91 + 92
42 F fxyy 97 + 98
43 F fxzz 101 + 102
44 F g500 115 - 116
45 F g500 125 - 126
46 F g500 129 - 130
Symmetry B2u( 3)
47 F py 13 + 14
48 F py 19 + 20
49 F py 25 + 26
50 F py 31 + 32
51 F dyz 43 - 44
52 F dyz 55 - 56
53 F dyz 67 - 68
54 F fxxy 73 + 74
55 F fyyy 83 + 84
56 F fyzz 87 + 88
57 F fxxy 93 + 94
58 F fyyy 103 + 104
59 F fyzz 107 + 108
60 F g500 119 - 120
61 F g500 133 - 134
62 F g500 137 - 138
Symmetry B1g( 4)
63 F dxy 37 + 38
64 F dxy 49 + 50
65 F dxy 61 + 62
66 F fxyz 79 - 80
67 F fxyz 99 - 100
68 F g500 113 + 114
69 F g500 123 + 124
70 F g500 127 + 128
Symmetry B1u( 5)
71 F s 1 - 2
72 F s 3 - 4
73 F s 5 - 6
74 F s 7 - 8
75 F s 9 - 10
76 F pz 15 + 16
77 F pz 21 + 22
78 F pz 27 + 28
79 F pz 33 + 34
80 F dxx 35 - 36
81 F dyy 41 - 42
82 F dzz 45 - 46
83 F dxx 47 - 48
84 F dyy 53 - 54
85 F dzz 57 - 58
86 F dxx 59 - 60
87 F dyy 65 - 66
88 F dzz 69 - 70
89 F fxxz 75 + 76
90 F fyyz 85 + 86
91 F fzzz 89 + 90
92 F fxxz 95 + 96
93 F fyyz 105 + 106
94 F fzzz 109 + 110
95 F g500 111 - 112
96 F g500 117 - 118
97 F g500 121 - 122
98 F g500 131 - 132
99 F g500 135 - 136
100 F g500 139 - 140
Symmetry B2g( 6)
101 F px 11 - 12
102 F px 17 - 18
103 F px 23 - 24
104 F px 29 - 30
105 F dxz 39 + 40
106 F dxz 51 + 52
107 F dxz 63 + 64
108 F fxxx 71 - 72
109 F fxyy 77 - 78
110 F fxzz 81 - 82
111 F fxxx 91 - 92
112 F fxyy 97 - 98
113 F fxzz 101 - 102
114 F g500 115 + 116
115 F g500 125 + 126
116 F g500 129 + 130
Symmetry B3g( 7)
117 F py 13 - 14
118 F py 19 - 20
119 F py 25 - 26
120 F py 31 - 32
121 F dyz 43 + 44
122 F dyz 55 + 56
123 F dyz 67 + 68
124 F fxxy 73 - 74
125 F fyyy 83 - 84
126 F fyzz 87 - 88
127 F fxxy 93 - 94
128 F fyyy 103 - 104
129 F fyzz 107 - 108
130 F g500 119 + 120
131 F g500 133 + 134
132 F g500 137 + 138
Symmetry Au ( 8)
133 F dxy 37 - 38
134 F dxy 49 - 50
135 F dxy 61 - 62
136 F fxyz 79 + 80
137 F fxyz 99 + 100
138 F g500 113 - 114
139 F g500 123 - 124
140 F 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
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 2.38 seconds
Total CPU time used in HERMIT: 2.56 seconds
Total wall time used in HERMIT: 0.65 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
-26.391465 -1.938391 -0.768459
Huckel EHT eigenvalues for symmetry : 2
-0.840192
Huckel EHT eigenvalues for symmetry : 3
-0.840192
Huckel EHT eigenvalues for symmetry : 5
-26.392756 -1.391026 -0.488304
Huckel EHT eigenvalues for symmetry : 6
-0.619808
Huckel EHT eigenvalues for symmetry : 7
-0.619808
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Jan 22 20:01:33 2020
Host name : nazare014.cluster
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 18
@ 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 9 | 3 1 1 0 2 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 18 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 0.22 seconds
WALL time used in FORMSUP is 0.21 seconds
@ 1 -198.479199533 3.08D+00 -1.98D+02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.997272
@ MULPOP F _1 0.00; F _2 0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -198.720345514 6.83D-01 -2.41D-01 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.993595
@ MULPOP F _1 -0.00; F _2 -0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -198.734892259 1.51D-01 -1.45D-02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.997924
@ MULPOP F _1 -0.00; F _2 -0.00;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -198.736192675 4.89D-02 -1.30D-03 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.996359
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 5 -198.736302609 7.41D-03 -1.10D-04 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.996781
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 6 -198.736305391 8.89D-04 -2.78D-06 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.996729
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 7 -198.736305444 1.04D-04 -5.28D-08 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.996733
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 8 -198.736305445 1.03D-05 -7.45D-10 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.996732
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 9 -198.736305445 9.76D-07 -7.39D-12 3 1 1 0 2 1 1 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -198.736305444891 9.76D-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 : 18
Orbital occupations : 3 1 1 0 2 1 1 0
Sym Hartree-Fock orbital energies
1 Ag -26.40093198 -1.95019314 -0.85411412 0.45932582 0.62921862
1.37954700 1.92789956 2.03051237 2.57980109 4.08401232
4.64552950 5.04402687 5.18702925 5.19902301 6.78855810
10.63324937 11.10395930 11.86371512 11.90605786 14.69803842
14.86529085 15.12996874 15.13714159
2 B3u -0.88844150 0.54687409 1.53093865 2.08027848 4.20869297
4.28250507 5.12414170 5.64333385 11.30661721 11.52839618
14.33910924 14.76037361 15.08988177 15.94690158 31.17569342
33.83054159
3 B2u -0.88844150 0.54687409 1.53093865 2.08027848 4.20869297
4.28250507 5.12414170 5.64333385 11.30661721 11.52839618
14.33910924 14.76037361 15.08988177 15.94690158 31.17569342
33.83054159
4 B1g 1.37954700 4.08401232 5.18702925 11.10395930 11.86371512
14.86529085 15.12996874 31.16424701
5 B1u -26.40042377 -1.41399076 0.31228639 0.60027431 0.95275859
1.81257622 1.97696709 2.42537258 3.95340115 4.74630273
5.24731671 5.37883549 5.51940484 6.91050298 8.43345506
11.48984541 11.94843148 13.12808101 13.21609001 14.58876499
14.96226038 15.67230146
6 B2g -0.59919777 0.67422510 2.16216910 2.52487523 4.68370164
5.22676185 5.59298491 6.75912173 12.23784412 13.80916634
14.36844628 15.26286191 15.71241768 16.93157710 31.77734723
34.30575849
7 B3g -0.59919777 0.67422510 2.16216910 2.52487523 4.68370164
5.22676185 5.59298491 6.75912173 12.23784412 13.80916634
14.36844628 15.26286191 15.71241768 16.93157710 31.77734723
34.30575849
8 Au 1.81257622 5.24731671 5.51940484 11.94843148 13.21609001
14.96226038 15.67230146 31.44084644
E(LUMO) : 0.31228639 au (symmetry 5)
- E(HOMO) : -0.59919777 au (symmetry 7)
------------------------------------------
gap : 0.91148416 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.582 0.299
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -198.736305444891
@ Nuclear repulsion: 36.818181818182
@ Electronic energy: -235.554487263073
@ Final gradient norm: 0.000000975581
Date and time (Linux) : Wed Jan 22 20:01:34 2020
Host name : nazare014.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 22Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (Ag )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :s 0.7084 -0.0079 0.0035 0.0867 -0.0153 -0.0000 0.1940
2 F :s 0.0052 0.6235 0.2227 0.0613 -0.0314 -0.0000 1.1033
3 F :s -0.0001 0.0049 -0.0201 -0.8712 0.2132 -0.0000 -2.0214
4 F :s -0.0016 -0.0123 0.0162 0.0626 -0.0141 0.0000 2.0691
5 F :s -0.0020 -0.0635 0.1640 3.0741 -0.4116 0.0000 3.2961
6 F :pz -0.0072 -0.1696 0.6484 -0.1250 -0.1839 -0.0000 -0.0727
7 F :pz 0.0036 -0.0118 -0.0037 0.1089 0.5555 -0.0000 -0.5886
8 F :pz 0.0042 0.0281 0.0039 -0.5574 -2.5309 0.0000 2.4111
9 F :pz 0.0016 0.0314 -0.0446 0.2592 1.4552 0.0000 -0.7126
10 F :dxx -0.0005 0.0008 0.0010 -0.0315 0.0050 0.0042 -0.0679
11 F :dyy -0.0005 0.0008 0.0010 -0.0315 0.0050 -0.0042 -0.0679
12 F :dzz -0.0001 0.0029 -0.0030 -0.0318 0.0077 0.0000 -0.0582
13 F :dxx 0.0010 -0.0026 0.0008 -0.0582 0.0090 0.0262 -0.1535
14 F :dyy 0.0010 -0.0026 0.0008 -0.0582 0.0090 -0.0262 -0.1535
15 F :dzz -0.0008 0.0049 -0.0091 -0.0667 0.0349 -0.0000 -0.1396
16 F :dxx 0.0000 0.0008 -0.0092 -0.5761 0.1573 0.3314 -1.2810
17 F :dyy 0.0000 0.0008 -0.0092 -0.5761 0.1573 -0.3314 -1.2810
18 F :dzz 0.0001 0.0102 -0.0278 -0.5784 0.1384 -0.0000 -0.8843
19 F :fxxz -0.0001 0.0004 -0.0005 0.0032 0.0134 -0.0003 -0.0103
20 F :fyyz -0.0001 0.0004 -0.0005 0.0032 0.0134 0.0003 -0.0103
21 F :fzzz -0.0001 -0.0006 0.0011 0.0034 0.0102 0.0000 -0.0081
22 F :fxxz -0.0002 -0.0012 -0.0032 0.0536 0.2712 -0.0052 -0.2700
23 F :fyyz -0.0002 -0.0012 -0.0032 0.0536 0.2712 0.0052 -0.2700
24 F :fzzz -0.0002 -0.0052 0.0021 0.0588 0.2617 -0.0000 -0.2606
25 F :g500 -0.0001 0.0002 -0.0001 -0.0106 0.0022 -0.0067 -0.0217
26 F :g500 -0.0003 0.0005 -0.0001 -0.0212 0.0043 -0.0000 -0.0434
27 F :g500 -0.0001 0.0005 -0.0002 -0.0205 0.0045 -0.0069 -0.0491
28 F :g500 -0.0001 0.0002 -0.0001 -0.0106 0.0022 0.0067 -0.0217
29 F :g500 -0.0001 0.0005 -0.0002 -0.0205 0.0045 0.0069 -0.0491
30 F :g500 0.0000 0.0009 -0.0008 -0.0105 0.0031 0.0000 -0.0258
Orbital 8 9 10 11 12 13
1 F :s -0.1232 -0.0334 0.0000 -0.0336 0.4020 -0.0000
2 F :s -0.7672 -0.2447 0.0000 0.1890 0.8810 -0.0000
3 F :s 1.1203 0.4999 -0.0000 0.8187 -5.6212 0.0000
4 F :s -1.5377 -1.6406 0.0000 -1.8777 9.3177 -0.0000
5 F :s -1.4289 0.2086 -0.0000 0.0514 2.9214 -0.0000
6 F :pz -0.4088 0.4382 -0.0000 -0.6542 -0.0842 0.0000
7 F :pz -1.1573 1.5392 0.0000 0.3486 -0.2109 0.0000
8 F :pz 5.1811 -5.5535 -0.0000 -0.8051 0.7549 -0.0000
9 F :pz -0.9446 0.2046 0.0000 -0.0082 -0.1082 -0.0000
10 F :dxx 0.0369 0.0144 -0.0067 0.0552 -0.1638 0.0733
11 F :dyy 0.0369 0.0144 0.0067 0.0552 -0.1638 -0.0733
12 F :dzz 0.0421 0.0024 -0.0000 -0.0499 -0.1828 0.0000
13 F :dxx 0.0684 0.0048 0.0080 0.0637 -0.4072 0.0190
14 F :dyy 0.0684 0.0048 -0.0080 0.0637 -0.4072 -0.0190
15 F :dzz 0.0971 0.1136 -0.0000 0.0582 -0.4753 0.0000
16 F :dxx 0.4191 -0.0920 0.0816 -0.0838 -1.5031 -0.2222
17 F :dyy 0.4191 -0.0920 -0.0816 -0.0838 -1.5031 0.2222
18 F :dzz 0.8663 0.6609 -0.0000 0.4769 -1.4999 0.0000
19 F :fxxz -0.0252 0.0213 -0.0287 0.0056 -0.0014 -0.0039
20 F :fyyz -0.0252 0.0213 0.0287 0.0056 -0.0014 0.0039
21 F :fzzz -0.0224 0.0205 0.0000 0.0104 0.0027 -0.0000
22 F :fxxz -0.5515 0.6549 0.3266 0.1315 -0.1500 0.0282
23 F :fyyz -0.5515 0.6549 -0.3266 0.1315 -0.1500 -0.0282
24 F :fzzz -0.5505 0.6647 0.0000 0.2283 -0.0406 0.0000
25 F :g500 0.0158 0.0121 -0.0058 0.0295 -0.0582 0.0472
26 F :g500 0.0317 0.0242 -0.0000 0.0590 -0.1163 0.0000
27 F :g500 0.0211 -0.0027 -0.0092 -0.0183 -0.1266 0.0545
28 F :g500 0.0158 0.0121 0.0058 0.0295 -0.0582 -0.0472
29 F :g500 0.0211 -0.0027 0.0092 -0.0183 -0.1266 -0.0545
30 F :g500 0.0082 -0.0093 0.0000 -0.0352 -0.0720 -0.0000
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :px 0.6733 0.3089 0.1900 -0.7131 0.2505 0.0000 -0.5618
2 F :px -0.0038 -0.4983 0.0054 -1.6209 -0.2719 -0.0000 1.2552
3 F :px 0.0021 2.3691 0.0292 6.9636 1.4150 0.0000 -6.7821
4 F :px -0.0373 -1.0601 -0.0565 -0.6646 -0.2209 -0.0000 0.6513
5 F :dxz -0.0034 -0.0022 0.0100 0.0012 0.0701 -0.0000 0.0322
6 F :dxz -0.0050 -0.0010 0.0670 0.0164 0.0039 0.0000 0.0139
7 F :dxz -0.0158 -0.0196 0.6292 0.1338 -0.3096 0.0000 -0.1204
8 F :fxxx -0.0001 -0.0127 0.0010 -0.0324 -0.0201 0.0140 0.0701
9 F :fxyy -0.0001 -0.0127 0.0010 -0.0324 -0.0201 -0.0419 0.0701
10 F :fxzz 0.0013 -0.0108 -0.0028 -0.0317 0.0019 0.0000 0.0766
11 F :fxxx -0.0012 -0.2473 -0.0004 -0.7585 -0.1410 -0.1461 1.0451
12 F :fxyy -0.0012 -0.2473 -0.0004 -0.7585 -0.1410 0.4384 1.0451
13 F :fxzz 0.0042 -0.2479 0.0180 -0.7654 -0.5198 -0.0000 0.9205
14 F :g500 -0.0005 0.0008 -0.0129 -0.0007 0.0523 0.0026 0.0172
15 F :g500 -0.0005 0.0008 -0.0129 -0.0007 0.0523 -0.0079 0.0172
16 F :g500 -0.0013 -0.0010 -0.0119 -0.0033 0.0492 -0.0000 0.0214
Orbital 8 9 10 11
1 F :px 0.0088 -0.3220 -0.0000 5.3131
2 F :px -0.0931 0.0781 0.0000 -2.5312
3 F :px 0.3639 1.0139 0.0000 -5.7508
4 F :px 0.0024 0.0076 0.0000 -1.0881
5 F :dxz 0.1436 -0.0213 0.0000 -0.0193
6 F :dxz -0.0486 0.5600 -0.0000 0.2694
7 F :dxz -0.4383 -0.0722 -0.0000 -0.0040
8 F :fxxx 0.0011 -0.0434 -0.0025 0.0357
9 F :fxyy 0.0011 -0.0434 0.0074 0.0357
10 F :fxzz -0.0264 0.0727 0.0000 0.0748
11 F :fxxx -0.1520 -0.1139 -0.0070 0.5657
12 F :fxyy -0.1520 -0.1139 0.0210 0.5657
13 F :fxzz 0.2154 -0.1792 -0.0000 0.5289
14 F :g500 0.0839 0.0964 -0.1420 -0.0309
15 F :g500 0.0839 0.0964 0.4260 -0.0309
16 F :g500 0.1134 -0.2477 0.0000 -0.0327
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :py 0.6733 0.3089 0.1900 -0.7131 0.2505 -0.0000 -0.5618
2 F :py -0.0038 -0.4983 0.0054 -1.6209 -0.2719 0.0000 1.2552
3 F :py 0.0021 2.3691 0.0292 6.9636 1.4150 0.0000 -6.7821
4 F :py -0.0373 -1.0601 -0.0565 -0.6646 -0.2209 0.0000 0.6513
5 F :dyz -0.0034 -0.0022 0.0100 0.0012 0.0701 0.0000 0.0322
6 F :dyz -0.0050 -0.0010 0.0670 0.0164 0.0039 -0.0000 0.0139
7 F :dyz -0.0158 -0.0196 0.6292 0.1338 -0.3096 0.0000 -0.1204
8 F :fxxy -0.0001 -0.0127 0.0010 -0.0324 -0.0201 -0.0419 0.0701
9 F :fyyy -0.0001 -0.0127 0.0010 -0.0324 -0.0201 0.0140 0.0701
10 F :fyzz 0.0013 -0.0108 -0.0028 -0.0317 0.0019 -0.0000 0.0766
11 F :fxxy -0.0012 -0.2473 -0.0004 -0.7585 -0.1410 0.4384 1.0451
12 F :fyyy -0.0012 -0.2473 -0.0004 -0.7585 -0.1410 -0.1461 1.0451
13 F :fyzz 0.0042 -0.2479 0.0180 -0.7654 -0.5198 -0.0000 0.9205
14 F :g500 -0.0005 0.0008 -0.0129 -0.0007 0.0523 -0.0079 0.0172
15 F :g500 -0.0005 0.0008 -0.0129 -0.0007 0.0523 0.0026 0.0172
16 F :g500 -0.0013 -0.0010 -0.0119 -0.0033 0.0492 0.0000 0.0214
Orbital 8 9 10 11
1 F :py 0.0088 -0.3220 -0.0000 5.3131
2 F :py -0.0931 0.0781 0.0000 -2.5312
3 F :py 0.3639 1.0139 0.0000 -5.7508
4 F :py 0.0024 0.0076 0.0000 -1.0881
5 F :dyz 0.1436 -0.0213 0.0000 -0.0193
6 F :dyz -0.0486 0.5600 -0.0000 0.2694
7 F :dyz -0.4383 -0.0722 -0.0000 -0.0040
8 F :fxxy 0.0011 -0.0434 0.0074 0.0357
9 F :fyyy 0.0011 -0.0434 -0.0025 0.0357
10 F :fyzz -0.0264 0.0727 0.0000 0.0748
11 F :fxxy -0.1520 -0.1139 0.0210 0.5657
12 F :fyyy -0.1520 -0.1139 -0.0070 0.5657
13 F :fyzz 0.2154 -0.1792 -0.0000 0.5289
14 F :g500 0.0839 0.0964 0.4260 -0.0309
15 F :g500 0.0839 0.0964 -0.1420 -0.0309
16 F :g500 0.1134 -0.2477 0.0000 -0.0327
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :dxy 0.0084 -0.0134 0.1467 -0.0059 0.0000 -0.1790 -0.0409
2 F :dxy 0.0524 0.0160 0.0381 -0.1399 -0.0000 3.9001 0.9803
3 F :dxy 0.6629 0.1632 -0.4444 0.0004 -0.0000 0.1054 -0.0041
4 F :fxyz -0.0006 -0.0573 -0.0077 -0.0173 0.0000 -0.1989 0.7867
5 F :fxyz -0.0104 0.6531 0.0564 0.0858 -0.0000 0.0785 -0.3059
6 F :g500 -0.0135 -0.0117 0.0945 -0.0596 -0.2038 -0.4977 -0.1244
7 F :g500 -0.0135 -0.0117 0.0945 -0.0596 0.2038 -0.4977 -0.1244
8 F :g500 -0.0138 -0.0183 0.1090 0.4536 0.0000 -0.4696 -0.1242
Orbital 8
1 F :dxy -3.7844
2 F :dxy 15.3286
3 F :dxy -0.4267
6 F :g500 -1.6349
7 F :g500 -1.6349
8 F :g500 -1.6424
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :s 0.7084 -0.0037 0.0041 -0.0306 0.0977 -0.0000 -0.0907
2 F :s 0.0052 0.6955 -0.3075 -0.1841 0.1330 -0.0000 -0.4932
3 F :s -0.0001 0.0069 0.0614 0.0879 -1.3835 -0.0000 0.3154
4 F :s -0.0012 0.0108 -0.0118 0.1255 -1.2464 0.0000 0.4634
5 F :s -0.0015 0.0315 -2.0317 1.1640 12.6830 -0.0000 1.6954
6 F :pz -0.0068 0.1640 0.5140 0.6300 0.0811 -0.0000 -0.7571
7 F :pz 0.0041 -0.0014 0.0712 -0.1324 -0.0666 -0.0000 -0.2394
8 F :pz 0.0012 -0.0257 -0.2796 0.6464 0.2326 0.0000 0.6588
9 F :pz 0.0014 -0.0229 1.4644 -1.6882 -3.6923 0.0000 -1.4742
10 F :dxx -0.0005 0.0023 -0.0018 0.0054 -0.0398 -0.0021 0.0172
11 F :dyy -0.0005 0.0023 -0.0018 0.0054 -0.0398 0.0021 0.0172
12 F :dzz -0.0001 0.0002 -0.0046 0.0193 -0.0333 -0.0000 0.0538
13 F :dxx 0.0010 -0.0001 -0.0032 0.0145 -0.0920 -0.0396 0.0489
14 F :dyy 0.0010 -0.0001 -0.0032 0.0145 -0.0920 0.0396 0.0489
15 F :dzz -0.0008 -0.0013 0.0345 -0.0396 -0.1369 -0.0000 -0.1106
16 F :dxx 0.0001 0.0056 0.0743 0.0149 -1.2179 -0.4280 0.0805
17 F :dyy 0.0001 0.0056 0.0743 0.0149 -1.2179 0.4280 0.0805
18 F :dzz 0.0006 -0.0011 -0.0800 0.4103 -0.9726 0.0000 1.5064
19 F :fxxz -0.0001 0.0000 0.0049 -0.0092 -0.0017 0.0000 -0.0251
20 F :fyyz -0.0001 0.0000 0.0049 -0.0092 -0.0017 -0.0000 -0.0251
21 F :fzzz -0.0001 0.0004 0.0025 -0.0046 -0.0004 0.0000 -0.0109
22 F :fxxz 0.0001 0.0010 0.0418 -0.0786 -0.0220 -0.0033 -0.1697
23 F :fyyz 0.0001 0.0010 0.0418 -0.0786 -0.0220 0.0033 -0.1697
24 F :fzzz 0.0000 0.0019 0.0704 -0.1399 -0.0697 -0.0000 -0.3537
25 F :g500 -0.0001 0.0004 0.0005 0.0009 -0.0147 0.0091 0.0035
26 F :g500 -0.0003 0.0008 0.0011 0.0017 -0.0294 -0.0000 0.0070
27 F :g500 -0.0001 0.0006 -0.0005 0.0048 -0.0285 0.0078 0.0143
28 F :g500 -0.0001 0.0004 0.0005 0.0009 -0.0147 -0.0091 0.0035
29 F :g500 -0.0001 0.0006 -0.0005 0.0048 -0.0285 -0.0078 0.0143
30 F :g500 0.0000 0.0001 -0.0034 0.0096 -0.0087 0.0000 0.0266
Orbital 8 9 10 11 12
1 F :s -0.2166 0.0576 0.0214 -0.0000 0.3904
2 F :s -1.2631 0.2705 0.0204 -0.0000 0.8542
3 F :s 2.9352 -0.9904 1.6329 -0.0000 -6.7434
4 F :s -1.5605 -2.0279 -3.3485 0.0000 9.7785
5 F :s -12.7010 -0.6674 -5.0889 -0.0000 9.2610
6 F :pz 0.0937 0.2813 -0.2702 -0.0000 -0.1663
7 F :pz 0.0356 -5.2680 0.0449 0.0000 0.2209
8 F :pz 0.1948 22.2269 -0.0485 -0.0000 -1.7062
9 F :pz 2.8798 0.3358 1.9600 0.0000 -1.5718
10 F :dxx 0.0810 -0.0230 0.0055 0.0643 -0.1668
11 F :dyy 0.0810 -0.0230 0.0055 -0.0643 -0.1668
12 F :dzz 0.0583 -0.0222 -0.0284 -0.0000 -0.1807
13 F :dxx 0.2134 -0.0750 0.0240 0.0086 -0.4952
14 F :dyy 0.2134 -0.0750 0.0240 -0.0086 -0.4952
15 F :dzz 0.2690 -0.0320 0.5341 -0.0000 -0.6152
16 F :dxx 2.1703 -0.5332 0.8220 -0.1750 -2.3402
17 F :dyy 2.1703 -0.5332 0.8220 0.1750 -2.3402
18 F :dzz 1.2343 -3.6554 -1.0652 0.0000 -1.5861
19 F :fxxz 0.0028 -0.0244 0.0592 0.0170 0.0128
20 F :fyyz 0.0028 -0.0244 0.0592 -0.0170 0.0128
21 F :fzzz -0.0025 -0.0340 0.0276 0.0000 0.0159
22 F :fxxz -0.0027 -1.8713 0.2836 -0.2410 0.2015
23 F :fyyz -0.0027 -1.8713 0.2836 0.2410 0.2015
24 F :fzzz 0.1015 -1.9049 0.7891 -0.0000 0.0704
25 F :g500 0.0300 -0.0133 0.0126 0.0416 -0.0636
26 F :g500 0.0600 -0.0266 0.0251 -0.0000 -0.1271
27 F :g500 0.0589 -0.0059 0.0166 0.0346 -0.1381
28 F :g500 0.0300 -0.0133 0.0126 -0.0416 -0.0636
29 F :g500 0.0589 -0.0059 0.0166 -0.0346 -0.1381
30 F :g500 0.0182 -0.0027 -0.0361 0.0000 -0.0604
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :px 0.7617 -0.3104 -0.5702 -0.2817 0.0000 -0.5422 0.3750
2 F :px -0.0030 0.5706 -1.3477 -1.5623 -0.0000 1.4228 -1.0597
3 F :px 0.0013 -2.6501 5.8132 6.3592 0.0000 -7.4041 4.5257
4 F :px 0.0428 1.8438 -1.2582 -0.2888 -0.0000 1.0438 -0.0965
5 F :dxz 0.0003 0.0018 0.0025 0.0100 0.0000 0.0577 0.1575
6 F :dxz 0.0006 0.0061 0.0510 -0.0945 -0.0000 0.0439 0.0168
7 F :dxz 0.0013 -0.0310 0.7448 -1.3627 -0.0000 -0.3087 -1.3380
8 F :fxxx 0.0003 0.0122 -0.0264 -0.0182 0.0134 0.0712 -0.0201
9 F :fxyy 0.0003 0.0122 -0.0264 -0.0182 -0.0402 0.0712 -0.0201
10 F :fxzz 0.0006 0.0117 -0.0224 -0.0279 0.0000 0.0632 -0.0471
11 F :fxxx 0.0007 0.2710 -0.6223 -0.6648 -0.1556 1.0670 -0.6323
12 F :fxyy 0.0007 0.2710 -0.6223 -0.6648 0.4668 1.0670 -0.6323
13 F :fxzz 0.0012 0.2760 -0.6597 -0.6203 -0.0000 1.1124 -0.2827
14 F :g500 -0.0000 0.0022 -0.0152 0.0263 -0.0012 0.0388 0.1065
15 F :g500 -0.0000 0.0022 -0.0152 0.0263 0.0037 0.0388 0.1065
16 F :g500 0.0002 0.0001 -0.0068 0.0195 -0.0000 0.0263 0.0814
Orbital 8 9 10 11
1 F :px -0.0604 0.0000 1.2403 5.0862
2 F :px -0.6502 -0.0000 -0.4708 -2.3490
3 F :px 2.4108 -0.0000 -1.6251 -5.8250
4 F :px 0.1408 0.0000 -0.3720 -0.8869
5 F :dxz -0.0534 0.0000 -0.1029 0.0317
6 F :dxz 0.0044 -0.0000 2.1968 -0.9995
7 F :dxz -1.3241 -0.0000 0.4875 -0.1685
8 F :fxxx 0.0165 0.0087 0.0287 0.0355
9 F :fxyy 0.0165 -0.0262 0.0287 0.0355
10 F :fxzz -0.0501 0.0000 -0.1009 0.0622
11 F :fxxx -0.3569 0.0036 0.1594 0.5669
12 F :fxyy -0.3569 -0.0108 0.1594 0.5669
13 F :fxzz 0.7028 0.0000 -0.0737 0.6582
14 F :g500 -0.0263 -0.1466 -0.4109 0.1467
15 F :g500 -0.0263 0.4397 -0.4109 0.1467
16 F :g500 -0.0110 0.0000 -0.0761 0.0923
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :py 0.7617 -0.3104 -0.5702 -0.2817 0.0000 -0.5422 0.3750
2 F :py -0.0030 0.5706 -1.3477 -1.5623 -0.0000 1.4228 -1.0597
3 F :py 0.0013 -2.6501 5.8132 6.3592 0.0000 -7.4041 4.5257
4 F :py 0.0428 1.8438 -1.2582 -0.2888 -0.0000 1.0438 -0.0965
5 F :dyz 0.0003 0.0018 0.0025 0.0100 0.0000 0.0577 0.1575
6 F :dyz 0.0006 0.0061 0.0510 -0.0945 0.0000 0.0439 0.0168
7 F :dyz 0.0013 -0.0310 0.7448 -1.3627 -0.0000 -0.3087 -1.3380
8 F :fxxy 0.0003 0.0122 -0.0264 -0.0182 -0.0402 0.0712 -0.0201
9 F :fyyy 0.0003 0.0122 -0.0264 -0.0182 0.0134 0.0712 -0.0201
10 F :fyzz 0.0006 0.0117 -0.0224 -0.0279 0.0000 0.0632 -0.0471
11 F :fxxy 0.0007 0.2710 -0.6223 -0.6648 0.4668 1.0670 -0.6323
12 F :fyyy 0.0007 0.2710 -0.6223 -0.6648 -0.1556 1.0670 -0.6323
13 F :fyzz 0.0012 0.2760 -0.6597 -0.6203 -0.0000 1.1124 -0.2827
14 F :g500 -0.0000 0.0022 -0.0152 0.0263 0.0037 0.0388 0.1065
15 F :g500 -0.0000 0.0022 -0.0152 0.0263 -0.0012 0.0388 0.1065
16 F :g500 0.0002 0.0001 -0.0068 0.0195 -0.0000 0.0263 0.0814
Orbital 8 9 10 11
1 F :py -0.0604 0.0000 1.2403 5.0862
2 F :py -0.6502 -0.0000 -0.4708 -2.3490
3 F :py 2.4108 -0.0000 -1.6251 -5.8250
4 F :py 0.1408 0.0000 -0.3720 -0.8869
5 F :dyz -0.0534 0.0000 -0.1029 0.0317
6 F :dyz 0.0044 -0.0000 2.1968 -0.9995
7 F :dyz -1.3241 -0.0000 0.4875 -0.1685
8 F :fxxy 0.0165 -0.0262 0.0287 0.0355
9 F :fyyy 0.0165 0.0087 0.0287 0.0355
10 F :fyzz -0.0501 0.0000 -0.1009 0.0622
11 F :fxxy -0.3569 -0.0108 0.1594 0.5669
12 F :fyyy -0.3569 0.0036 0.1594 0.5669
13 F :fyzz 0.7028 0.0000 -0.0737 0.6582
14 F :g500 -0.0263 0.4397 -0.4109 0.1467
15 F :g500 -0.0263 -0.1466 -0.4109 0.1467
16 F :g500 -0.0110 0.0000 -0.0761 0.0923
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :dxy 0.0042 0.1286 0.0974 0.0000 -0.0030 -0.2047 0.0127
2 F :dxy 0.0791 0.0172 -0.0075 -0.0000 0.2722 4.0946 -0.1663
3 F :dxy 0.8560 -0.3501 -0.5742 -0.0000 0.1000 0.1388 -0.1502
4 F :fxyz -0.0000 0.0341 -0.0581 0.0000 -0.1758 -0.0152 -0.8256
5 F :fxyz 0.0065 -0.4820 0.7682 -0.0000 -0.1029 0.0132 0.5438
6 F :g500 -0.0181 0.0832 0.0623 -0.2044 -0.1163 -0.5107 0.0489
7 F :g500 -0.0181 0.0832 0.0623 0.2044 -0.1163 -0.5107 0.0489
8 F :g500 -0.0155 0.0693 0.0743 0.0000 0.4459 -0.5654 -0.1281
Orbital 8
1 F :dxy -3.7944
2 F :dxy 15.3405
3 F :dxy -0.4849
6 F :g500 -1.6345
7 F :g500 -1.6345
8 F :g500 -1.6246
Total CPU time used in SIRIUS : 0.63 seconds
Total wall time used in SIRIUS : 0.31 seconds
Date and time (Linux) : Wed Jan 22 20:01:34 2020
Host name : nazare014.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 197
Number of t2 amplitudes : 92228
Total number of amplitudes in ccsd : 92425
Iter. 1: Coupled cluster MP2 energy : -199.3562570561136909
Iter. 1: Coupled cluster CC2 energy : -199.3562198646489776
Iter. 2: Coupled cluster CC2 energy : -199.3603645933114308
Iter. 3: Coupled cluster CC2 energy : -199.3608166265846080
Iter. 4: Coupled cluster CC2 energy : -199.3607335458863759
Iter. 5: Coupled cluster CC2 energy : -199.3607309087093995
Iter. 6: Coupled cluster CC2 energy : -199.3607356854989803
Iter. 7: Coupled cluster CC2 energy : -199.3607356093894794
Iter. 8: Coupled cluster CC2 energy : -199.3607356043193306
CC2 energy converged to within 0.10D-07 is -199.360735604319
Final 2-norm of the CC vector function: 3.79407252D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.7363054449
Total MP2 energy: -199.3562570561
Total CC2 energy: -199.3607356043
+--------------------------------------------+
! 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: 92425
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.183
Start vector guessed from diagonal
... selected element no.168
Start vector guessed from diagonal
... selected element no. 55
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8660723289 23.5670268941
2 0.9105006539 24.7759831158
3 0.9498741118 25.8473894071
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.494663275464262
@@ 1 2 -198.450234950451289
@@ 1 3 -198.410861492525385
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.5670 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3837 %
Double Excitation Contribution : 3.6163 %
||T1||/||T2|| : 5.1626
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 168 | | 0.684460 |
| 7 7 | 1 1 | 183 | | -0.684460 |
+-----------------------------------------------------------------------------+
| 6 2 6 2 | 1 1 1 1 | 168 82 | 14110 | 0.039702 |
| 7 3 7 3 | 1 1 1 1 | 183 97 | 16750 | -0.039702 |
| 6 6 6 6 | 1 1 1 1 | 168 168 | 14196 | -0.039400 |
| 7 7 7 7 | 1 1 1 1 | 183 183 | 16836 | 0.039400 |
| 6 5 2 1 | 1 1 1 3 | 85 57 | 49642 | 0.040366 |
| 6 5 2 1 | 1 2 1 3 | 85 58 | 49643 | 0.044803 |
| 7 5 3 1 | 1 1 1 3 | 100 57 | 51022 | -0.040366 |
| 7 5 3 1 | 1 2 1 3 | 100 58 | 51023 | -0.044803 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.196350
Printed all double excitations greater than 0.038033
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.7760 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2526 %
Double Excitation Contribution : 4.7474 %
||T1||/||T2|| : 4.4793
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 | | -0.226394 |
| 6 6 | 1 1 | 168 | | 0.642070 |
| 7 7 | 1 1 | 183 | | 0.642070 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 183 168 | 16821 | -0.063011 |
| 6 5 2 1 | 1 1 1 3 | 85 57 | 49642 | 0.047840 |
| 6 5 2 1 | 1 2 1 3 | 85 58 | 49643 | 0.049539 |
| 7 5 3 1 | 1 1 1 3 | 100 57 | 51022 | 0.047840 |
| 7 5 3 1 | 1 2 1 3 | 100 58 | 51023 | 0.049539 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9430
Printed all single excitations greater than 0.195195
Printed all double excitations greater than 0.043577
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.8474 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4276 %
Double Excitation Contribution : 3.5724 %
||T1||/||T2|| : 5.1954
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 | | 0.913158 |
| 2 2 | 1 1 | 82 | | 0.207578 |
| 3 3 | 1 1 | 97 | | 0.207578 |
+-----------------------------------------------------------------------------+
| 6 1 6 1 | 1 1 1 3 | 168 55 | 14083 | -0.044688 |
| 7 1 7 1 | 1 1 1 3 | 183 55 | 16708 | -0.044688 |
| 1 5 5 1 | 1 1 2 3 | 142 57 | 56083 | 0.039740 |
| 1 5 5 1 | 1 2 2 3 | 142 58 | 56084 | 0.043983 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9631
Printed all single excitations greater than 0.196395
Printed all double excitations greater than 0.037802
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 184653
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.183
Start vector guessed from diagonal
... selected element no.168
Start vector guessed from diagonal
... selected element no. 55
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8220366253 22.3687544450
2 0.8506670933 23.1478291096
3 0.9226910656 25.1077010944
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.538698979043659
@@ 1 2 -198.510068511055209
@@ 1 3 -198.438044538671789
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.3688 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9526 %
Double Excitation Contribution (+/-): 0.4718 % / 0.5756 %
||T1||/||T2|| : 9.7197
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 | | 0.203192 |
| 2 2 | 1 1 | 82 | | -0.225963 |
| 3 3 | 1 1 | 97 | | -0.225963 |
| 6 6 | 1 1 | 168 | | 0.640007 |
| 7 7 | 1 1 | 183 | | 0.640007 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 183 168 | (+) 16821 | -0.025976 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.198950
Printed all double excitations greater than 0.020469
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.1478 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7111 %
Double Excitation Contribution (+/-): 0.4214 % / 0.8675 %
||T1||/||T2|| : 8.7514
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 168 | | -0.679875 |
| 7 7 | 1 1 | 183 | | 0.679875 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 183 168 | (-) 16821 | 0.031683 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.198707
Printed all double excitations greater than 0.022706
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.1077 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7747 %
Double Excitation Contribution (+/-): 0.4248 % / 0.8005 %
||T1||/||T2|| : 8.9784
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 | | 0.950120 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 140 55 | (+) 9785 | -0.027693 |
| 6 1 6 1 | 1 1 1 3 | 168 55 | (-) 14083 | -0.023579 |
| 7 1 7 1 | 1 1 1 3 | 183 55 | (-) 16708 | -0.023579 |
| 1 5 5 1 | 1 2 2 3 | 142 58 | (-) 56084 | -0.026261 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9515
Printed all single excitations greater than 0.198771
Printed all double excitations greater than 0.022139
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 87016
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.111
Start vector guessed from diagonal
... selected element no.112
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 0.3635851361 9.8936548303
2 0.7129140894 19.3993791956
3 0.8888974035 24.1881287704
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.997150468263357
@@ 2 2 -198.647821514910476
@@ 2 3 -198.471838200798885
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8937 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0260 %
Double Excitation Contribution : 2.9740 %
||T1||/||T2|| : 5.7118
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 111 | | 0.898714 |
| 5 6 | 2 1 | 112 | | 0.393515 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | 0.053638 |
| 5 5 2 1 | 17 6 1 3 | 62 62 | 52330 | 0.057816 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.197004
Printed all double excitations greater than 0.034491
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.3994 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6137 %
Double Excitation Contribution : 4.3863 %
||T1||/||T2|| : 4.6689
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 111 | | -0.374161 |
| 5 6 | 2 1 | 112 | | 0.892824 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | 0.050460 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | 21853 | 0.043791 |
| 1 5 6 1 | 2 7 1 3 | 113 63 | 52527 | 0.048004 |
| 1 5 6 1 | 3 7 1 3 | 114 63 | 52528 | 0.059435 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.195565
Printed all double excitations greater than 0.041887
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.1881 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4094 %
Double Excitation Contribution : 5.5906 %
||T1||/||T2|| : 4.1094
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 | | 0.958945 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 11 8 3 3 | 41 62 | 8947 | 0.053514 |
| 2 1 5 5 | 5 11 2 2 | 101 152 | 65509 | 0.056907 |
| 1 1 6 5 | 24 10 1 2 | 135 151 | 65397 | 0.087407 |
| 1 1 6 5 | 25 10 1 2 | 136 151 | 65398 | 0.088718 |
| 1 1 6 5 | 5 11 1 2 | 116 152 | 65524 | 0.047642 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.194329
Printed all double excitations greater than 0.047289
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 173886
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.111
Start vector guessed from diagonal
... selected element no.112
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 0.3075815648 8.3697201349
2 0.6979064110 18.9909994931
3 0.8688075573 23.6414562470
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.053154039546087
@@ 2 2 -198.662829193288957
@@ 2 3 -198.491928046989415
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3697 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0615 %
Double Excitation Contribution (+/-): 0.2704 % / 0.6680 %
||T1||/||T2|| : 10.2742
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 111 | | 0.891911 |
| 5 6 | 2 1 | 112 | | 0.431233 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | -0.024345 |
| 5 5 2 1 | 17 6 1 3 | 62 62 | (-) 52330 | -0.027238 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.199059
Printed all double excitations greater than 0.019375
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.9910 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4671 %
Double Excitation Contribution (+/-): 0.5132 % / 1.0196 %
||T1||/||T2|| : 8.0148
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 111 | | -0.410294 |
| 5 6 | 2 1 | 112 | | 0.882003 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 2 7 1 3 | 113 63 | (+) 52527 | 0.037193 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.198461
Printed all double excitations greater than 0.024762
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.6415 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9559 %
Double Excitation Contribution (+/-): 0.7287 % / 1.3154 %
||T1||/||T2|| : 6.9225
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 | | 0.956203 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 7 12 2 2 | 22 151 | (+) 21922 | -0.041314 |
| 5 5 6 5 | 7 10 1 2 | 117 149 | (+) 21725 | -0.038590 |
| 1 1 6 5 | 24 10 1 2 | 135 151 | (-) 65397 | -0.043447 |
| 1 1 6 5 | 25 10 1 2 | 136 151 | (-) 65398 | -0.044287 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9599
Printed all single excitations greater than 0.197945
Printed all double excitations greater than 0.028594
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 87016
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.119
Start vector guessed from diagonal
... selected element no.120
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 0.3635851361 9.8936548303
2 0.7129140894 19.3993791956
3 0.8888974035 24.1881287704
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.997150468263328
@@ 3 2 -198.647821514910476
@@ 3 3 -198.471838200798885
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8937 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0260 %
Double Excitation Contribution : 2.9740 %
||T1||/||T2|| : 5.7118
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 119 | | 0.898714 |
| 5 7 | 2 1 | 120 | | 0.393515 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | 0.053638 |
| 7 5 1 1 | 10 17 3 3 | 40 73 | 53914 | 0.057816 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.197004
Printed all double excitations greater than 0.034491
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.3994 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6137 %
Double Excitation Contribution : 4.3863 %
||T1||/||T2|| : 4.6689
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 119 | | -0.374161 |
| 5 7 | 2 1 | 120 | | 0.892824 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 1 22 1 2 | 54 161 | 23414 | 0.043791 |
| 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | 0.050460 |
| 3 5 5 1 | 10 18 1 3 | 91 74 | 54111 | 0.048004 |
| 3 5 5 1 | 11 18 1 3 | 92 74 | 54112 | 0.059435 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.195565
Printed all double excitations greater than 0.041887
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.1881 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4094 %
Double Excitation Contribution : 5.5906 %
||T1||/||T2|| : 4.1094
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 | | 0.958945 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 19 2 3 | 26 73 | 10538 | 0.053514 |
| 5 1 3 5 | 26 22 1 2 | 79 163 | 67093 | 0.047642 |
| 3 1 5 5 | 13 22 1 2 | 94 163 | 67108 | 0.056907 |
| 4 1 6 5 | 2 21 1 2 | 113 162 | 66981 | 0.087407 |
| 4 1 6 5 | 3 21 1 2 | 114 162 | 66982 | 0.088718 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.194329
Printed all double excitations greater than 0.047289
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 173886
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.119
Start vector guessed from diagonal
... selected element no.120
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 0.3075815648 8.3697201349
2 0.6979064110 18.9909994931
3 0.8688075573 23.6414562470
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.053154039546087
@@ 3 2 -198.662829193288957
@@ 3 3 -198.491928046989415
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3697 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0615 %
Double Excitation Contribution (+/-): 0.2704 % / 0.6680 %
||T1||/||T2|| : 10.2742
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 119 | | 0.891911 |
| 5 7 | 2 1 | 120 | | 0.431233 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | -0.024345 |
| 7 5 1 1 | 10 17 3 3 | 40 73 | (-) 53914 | -0.027238 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.199059
Printed all double excitations greater than 0.019375
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.9910 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4671 %
Double Excitation Contribution (+/-): 0.5132 % / 1.0196 %
||T1||/||T2|| : 8.0148
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 119 | | -0.410294 |
| 5 7 | 2 1 | 120 | | 0.882003 |
+-----------------------------------------------------------------------------+
| 3 5 5 1 | 10 18 1 3 | 91 74 | (+) 54111 | 0.037193 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.198461
Printed all double excitations greater than 0.024762
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.6415 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9559 %
Double Excitation Contribution (+/-): 0.7287 % / 1.3154 %
||T1||/||T2|| : 6.9225
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 | | 0.956203 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 7 21 1 2 | 87 160 | (+) 23301 | -0.038590 |
| 5 5 7 5 | 20 22 1 2 | 138 161 | (+) 23498 | -0.041314 |
| 4 1 6 5 | 2 21 1 2 | 113 162 | (-) 66981 | -0.043447 |
| 4 1 6 5 | 3 21 1 2 | 114 162 | (-) 66982 | -0.044287 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9599
Printed all single excitations greater than 0.197945
Printed all double excitations greater than 0.028594
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 82232
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 71
Start vector guessed from diagonal
... selected element no. 86
Start vector guessed from diagonal
... selected element no. 40
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8660724716 23.5670307797
2 0.8661777062 23.5698943580
3 0.9846732259 26.7943214708
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.494663132672315
@@ 4 2 -198.494557898101164
@@ 4 3 -198.376062378434568
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.5670 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9887 %
Double Excitation Contribution : 4.0113 %
||T1||/||T2|| : 4.8918
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 86 | | 0.682919 |
| 7 6 | 1 1 | 71 | | 0.683194 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | -0.040743 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | -0.040729 |
| 8 5 1 1 | 1 21 2 2 | 9 49 | 67141 | 0.040292 |
| 8 5 1 1 | 2 21 2 2 | 10 49 | 67142 | 0.044720 |
| 3 5 6 1 | 9 22 1 3 | 79 78 | 70111 | 0.040275 |
| 3 5 6 1 | 10 22 1 3 | 80 78 | 70112 | 0.044702 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.195948
Printed all double excitations greater than 0.040056
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.5699 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1914 %
Double Excitation Contribution : 3.8086 %
||T1||/||T2|| : 5.0256
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 86 | | -0.682333 |
| 7 6 | 1 1 | 71 | | 0.682399 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 21 2 2 | 9 49 | 67141 | 0.040022 |
| 8 5 1 1 | 2 21 2 2 | 10 49 | 67142 | 0.044480 |
| 3 5 6 1 | 9 22 1 3 | 79 78 | 70111 | -0.040018 |
| 3 5 6 1 | 10 22 1 3 | 80 78 | 70112 | -0.044476 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.196154
Printed all double excitations greater than 0.039031
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.7943 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3757 %
Double Excitation Contribution : 5.6243 %
||T1||/||T2|| : 4.0963
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 | | 0.679226 |
| 3 2 | 1 1 | 25 | | 0.679279 |
+-----------------------------------------------------------------------------+
| 8 1 1 5 | 1 26 3 1 | 17 140 | 76249 | 0.063652 |
| 8 1 1 5 | 2 26 3 1 | 18 140 | 76250 | 0.064465 |
| 2 2 7 6 | 2 1 1 1 | 87 169 | 79219 | 0.063643 |
| 2 2 7 6 | 3 1 1 1 | 88 169 | 79220 | 0.064460 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.194294
Printed all double excitations greater than 0.047431
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 164364
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 71
Start vector guessed from diagonal
... selected element no. 86
Start vector guessed from diagonal
... selected element no. 40
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8506673266 23.1478354589
2 0.8666960756 23.5839999065
3 0.9777548186 26.6060620329
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.510068277720649
@@ 4 2 -198.494039528717877
@@ 4 3 -198.382980785688147
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.1478 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7111 %
Double Excitation Contribution (+/-): 0.4214 % / 0.8675 %
||T1||/||T2|| : 8.7514
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 86 | | 0.679872 |
| 7 6 | 1 1 | 71 | | 0.679875 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 2 3 | 96 32 | (-) 4622 | 0.005141 |
| 7 1 5 2 | 1 1 2 1 | 96 46 | (-) 6666 | 0.004780 |
| 7 1 5 2 | 1 9 2 1 | 96 54 | (+) 7834 | 0.006761 |
| 7 1 5 2 | 1 11 2 1 | 96 56 | (-) 8126 | -0.004636 |
| 3 6 1 5 | 2 1 3 2 | 32 96 | (-) 13902 | -0.005141 |
| 4 6 2 5 | 1 1 1 2 | 46 96 | (+) 13916 | 0.006761 |
| 4 6 2 5 | 3 1 1 2 | 48 96 | (-) 13918 | -0.004636 |
| 1 6 3 5 | 20 1 1 2 | 73 96 | (-) 13943 | -0.004780 |
| 5 6 7 5 | 21 1 1 2 | 139 96 | (-) 14009 | -0.004800 |
| 7 5 5 6 | 1 1 2 1 | 96 111 | (-) 16156 | 0.004800 |
| 4 1 1 1 | 3 23 2 2 | 11 50 | (+) 26227 | -0.007074 |
| 4 1 1 1 | 8 25 1 2 | 8 52 | (+) 26424 | -0.007469 |
| 4 1 1 1 | 5 27 1 2 | 5 54 | (+) 26621 | 0.006657 |
| 2 1 3 1 | 12 25 1 3 | 51 79 | (+) 29167 | -0.007074 |
| 2 1 3 1 | 9 27 1 3 | 48 81 | (+) 29364 | -0.007469 |
| 2 2 3 2 | 6 2 1 1 | 45 83 | (+) 29561 | 0.006657 |
| 4 5 1 5 | 2 28 3 1 | 18 139 | (-) 35134 | 0.005442 |
| 3 5 2 5 | 6 1 1 2 | 30 140 | (+) 35246 | -0.005231 |
| 3 5 2 5 | 6 1 1 2 | 30 140 | (-) 35246 | 0.009400 |
| 3 5 2 5 | 8 1 1 2 | 32 140 | (+) 35248 | -0.004662 |
| 3 5 2 5 | 8 1 1 2 | 32 140 | (-) 35248 | 0.005254 |
| 2 5 3 5 | 6 28 1 1 | 45 139 | (+) 35161 | -0.007411 |
| 2 5 3 5 | 6 28 1 1 | 45 139 | (-) 35161 | 0.010004 |
| 2 5 3 5 | 7 28 1 1 | 46 139 | (+) 35162 | -0.007905 |
| 2 5 3 5 | 7 28 1 1 | 46 139 | (-) 35162 | 0.009301 |
| 2 5 3 5 | 10 28 1 1 | 49 139 | (+) 35165 | -0.005751 |
| 2 5 3 5 | 10 28 1 1 | 49 139 | (-) 35165 | 0.006700 |
| 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | 0.016544 |
| 8 5 5 5 | 5 1 1 2 | 59 140 | (-) 35275 | 0.007934 |
| 7 5 6 5 | 2 28 1 1 | 72 139 | (-) 35188 | -0.015891 |
| 7 5 6 5 | 3 28 1 1 | 73 139 | (+) 35189 | -0.008534 |
| 7 5 6 5 | 4 28 1 1 | 74 139 | (-) 35190 | 0.007637 |
| 7 5 6 5 | 3 1 1 2 | 73 140 | (-) 35289 | 0.015140 |
| 7 5 6 5 | 4 1 1 2 | 74 140 | (+) 35290 | -0.008499 |
| 7 5 6 5 | 4 1 1 2 | 74 140 | (-) 35290 | 0.007324 |
| 6 5 7 5 | 2 28 1 1 | 87 139 | (+) 35203 | 0.012650 |
| 6 5 7 5 | 2 28 1 1 | 87 139 | (-) 35203 | -0.014652 |
| 6 5 7 5 | 4 28 1 1 | 89 139 | (+) 35205 | -0.007895 |
| 6 5 7 5 | 4 28 1 1 | 89 139 | (-) 35205 | 0.006965 |
| 4 6 1 6 | 1 2 1 1 | 1 169 | (+) 38117 | -0.007905 |
| 4 6 1 6 | 1 2 1 1 | 1 169 | (-) 38117 | 0.009301 |
| 4 6 1 6 | 4 2 1 1 | 4 169 | (+) 38120 | -0.005751 |
| 4 6 1 6 | 4 2 1 1 | 4 169 | (-) 38120 | 0.006700 |
| 4 6 1 6 | 5 3 2 1 | 13 170 | (-) 38229 | 0.015140 |
| 4 6 1 6 | 6 3 2 1 | 14 170 | (-) 38230 | 0.007324 |
| 4 6 1 6 | 2 5 2 1 | 10 172 | (+) 38426 | 0.008499 |
| 3 6 2 6 | 3 2 1 1 | 27 169 | (+) 38143 | 0.012649 |
| 3 6 2 6 | 3 2 1 1 | 27 169 | (-) 38143 | -0.014652 |
| 3 6 2 6 | 5 2 1 1 | 29 169 | (+) 38145 | -0.007895 |
| 3 6 2 6 | 5 2 1 1 | 29 169 | (-) 38145 | 0.006965 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | 0.016544 |
| 3 6 2 6 | 5 3 1 1 | 29 170 | (-) 38245 | 0.007934 |
| 2 6 3 6 | 3 2 1 1 | 42 169 | (-) 38158 | -0.015891 |
| 2 6 3 6 | 4 2 1 1 | 43 169 | (+) 38159 | -0.008534 |
| 2 6 3 6 | 5 2 1 1 | 44 169 | (-) 38160 | 0.007637 |
| 7 6 6 6 | 3 1 1 1 | 73 168 | (-) 38089 | 0.005442 |
| 7 6 6 6 | 15 2 1 1 | 85 169 | (+) 38201 | -0.005231 |
| 7 6 6 6 | 15 2 1 1 | 85 169 | (-) 38201 | 0.009400 |
| 6 6 7 6 | 15 1 1 1 | 100 168 | (+) 38116 | -0.007411 |
| 6 6 7 6 | 15 1 1 1 | 100 168 | (-) 38116 | 0.010004 |
| 6 6 7 6 | 2 2 1 1 | 87 169 | (+) 38203 | -0.004662 |
| 6 6 7 6 | 2 2 1 1 | 87 169 | (-) 38203 | 0.005254 |
| 8 5 1 1 | 1 21 2 2 | 9 49 | (+) 67141 | 0.018694 |
| 8 5 1 1 | 1 21 2 2 | 9 49 | (-) 67141 | -0.019077 |
| 8 5 1 1 | 2 21 2 2 | 10 49 | (+) 67142 | 0.019892 |
| 8 5 1 1 | 2 21 2 2 | 10 49 | (-) 67142 | -0.021472 |
| 8 5 1 1 | 5 21 2 2 | 13 49 | (+) 67145 | -0.005310 |
| 8 5 1 1 | 5 21 2 2 | 13 49 | (-) 67145 | 0.006261 |
| 8 5 1 1 | 5 22 3 2 | 21 50 | (-) 67253 | -0.013098 |
| 8 5 1 1 | 6 22 3 2 | 22 50 | (-) 67254 | -0.008875 |
| 8 5 1 1 | 7 22 3 2 | 23 50 | (-) 67255 | 0.008083 |
| 8 5 1 1 | 7 23 1 3 | 7 79 | (-) 70139 | 0.006857 |
| 8 5 1 1 | 6 23 3 3 | 22 79 | (-) 70154 | 0.008412 |
| 8 5 1 1 | 7 23 3 3 | 23 79 | (-) 70155 | 0.004561 |
| 8 5 1 1 | 6 24 1 3 | 6 80 | (-) 70238 | -0.013098 |
| 8 5 1 1 | 7 24 1 3 | 7 80 | (-) 70239 | -0.008875 |
| 8 5 1 1 | 8 24 1 3 | 8 80 | (-) 70240 | 0.008083 |
| 7 5 2 1 | 13 21 1 2 | 37 49 | (-) 67169 | 0.008413 |
| 7 5 2 1 | 14 21 1 2 | 38 49 | (-) 67170 | 0.004561 |
| 7 5 2 1 | 12 22 1 2 | 36 50 | (-) 67268 | -0.010893 |
| 7 5 2 1 | 13 22 1 2 | 37 50 | (-) 67269 | -0.007563 |
| 7 5 2 1 | 14 22 1 2 | 38 50 | (-) 67270 | 0.006936 |
| 6 5 3 1 | 13 21 1 2 | 52 49 | (-) 67184 | 0.006857 |
| 6 5 3 1 | 12 22 1 3 | 51 78 | (+) 70083 | -0.006479 |
| 6 5 3 1 | 12 22 1 3 | 51 78 | (-) 70083 | 0.009561 |
| 6 5 3 1 | 13 22 1 3 | 52 78 | (-) 70084 | 0.004772 |
| 4 5 5 1 | 2 23 2 3 | 64 79 | (-) 70196 | 0.007499 |
| 3 5 6 1 | 11 20 1 2 | 81 48 | (+) 67113 | -0.006479 |
| 3 5 6 1 | 11 20 1 2 | 81 48 | (-) 67113 | 0.009561 |
| 3 5 6 1 | 12 20 1 2 | 82 48 | (-) 67114 | 0.004772 |
| 3 5 6 1 | 9 22 1 3 | 79 78 | (+) 70111 | 0.018694 |
| 3 5 6 1 | 9 22 1 3 | 79 78 | (-) 70111 | -0.019077 |
| 3 5 6 1 | 10 22 1 3 | 80 78 | (+) 70112 | 0.019892 |
| 3 5 6 1 | 10 22 1 3 | 80 78 | (-) 70112 | -0.021471 |
| 3 5 6 1 | 13 22 1 3 | 83 78 | (+) 70115 | -0.005310 |
| 3 5 6 1 | 13 22 1 3 | 83 78 | (-) 70115 | 0.006261 |
| 2 5 7 1 | 9 21 1 2 | 94 49 | (-) 67226 | 0.007499 |
| 2 5 7 1 | 6 23 1 3 | 91 79 | (-) 70223 | -0.010893 |
| 2 5 7 1 | 7 23 1 3 | 92 79 | (-) 70224 | -0.007563 |
| 2 5 7 1 | 8 23 1 3 | 93 79 | (-) 70225 | 0.006936 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.198707
Printed all double excitations greater than 0.004541
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.5840 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5499 %
Double Excitation Contribution (+/-): 0.4692 % / 0.9809 %
||T1||/||T2|| : 8.2440
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 86 | | -0.690865 |
| 7 6 | 1 1 | 71 | | 0.690869 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 2 3 | 96 32 | (-) 4622 | -0.005263 |
| 8 2 6 1 | 1 1 1 3 | 111 31 | (+) 4491 | -0.005442 |
| 7 1 5 2 | 1 9 2 1 | 96 54 | (+) 7834 | -0.007058 |
| 3 6 1 5 | 2 1 3 2 | 32 96 | (-) 13902 | -0.005263 |
| 4 6 2 5 | 1 1 1 2 | 46 96 | (+) 13916 | 0.007058 |
| 3 5 1 6 | 1 9 3 1 | 31 119 | (+) 17259 | 0.005442 |
| 8 5 6 6 | 2 9 1 1 | 112 119 | (-) 17340 | 0.005200 |
| 8 5 6 6 | 1 10 1 1 | 111 120 | (-) 17485 | 0.005200 |
| 4 1 1 1 | 3 23 2 2 | 11 50 | (+) 26227 | -0.008870 |
| 4 1 1 1 | 8 25 1 2 | 8 52 | (+) 26424 | -0.007965 |
| 4 1 1 1 | 5 27 1 2 | 5 54 | (+) 26621 | 0.007239 |
| 2 1 3 1 | 12 25 1 3 | 51 79 | (+) 29167 | 0.008870 |
| 2 1 3 1 | 9 27 1 3 | 48 81 | (+) 29364 | 0.007965 |
| 2 2 3 2 | 6 2 1 1 | 45 83 | (+) 29561 | -0.007239 |
| 4 5 1 5 | 2 28 3 1 | 18 139 | (-) 35134 | 0.005578 |
| 3 5 2 5 | 6 1 1 2 | 30 140 | (+) 35246 | -0.005363 |
| 3 5 2 5 | 6 1 1 2 | 30 140 | (-) 35246 | 0.009647 |
| 3 5 2 5 | 8 1 1 2 | 32 140 | (-) 35248 | 0.005387 |
| 2 5 3 5 | 6 28 1 1 | 45 139 | (+) 35161 | -0.007628 |
| 2 5 3 5 | 6 28 1 1 | 45 139 | (-) 35161 | 0.010293 |
| 2 5 3 5 | 7 28 1 1 | 46 139 | (+) 35162 | -0.008125 |
| 2 5 3 5 | 7 28 1 1 | 46 139 | (-) 35162 | 0.009559 |
| 2 5 3 5 | 10 28 1 1 | 49 139 | (+) 35165 | -0.005892 |
| 2 5 3 5 | 10 28 1 1 | 49 139 | (-) 35165 | 0.006860 |
| 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | 0.019518 |
| 8 5 5 5 | 5 1 1 2 | 59 140 | (-) 35275 | 0.008210 |
| 7 5 6 5 | 2 28 1 1 | 72 139 | (-) 35188 | -0.016785 |
| 7 5 6 5 | 3 28 1 1 | 73 139 | (+) 35189 | -0.009027 |
| 7 5 6 5 | 4 28 1 1 | 74 139 | (-) 35190 | 0.007835 |
| 7 5 6 5 | 3 1 1 2 | 73 140 | (-) 35289 | 0.016649 |
| 7 5 6 5 | 4 1 1 2 | 74 140 | (+) 35290 | -0.009289 |
| 7 5 6 5 | 4 1 1 2 | 74 140 | (-) 35290 | 0.007219 |
| 6 5 7 5 | 2 28 1 1 | 87 139 | (+) 35203 | 0.013622 |
| 6 5 7 5 | 2 28 1 1 | 87 139 | (-) 35203 | -0.015290 |
| 6 5 7 5 | 4 28 1 1 | 89 139 | (+) 35205 | -0.008198 |
| 6 5 7 5 | 4 28 1 1 | 89 139 | (-) 35205 | 0.007063 |
| 4 6 1 6 | 1 2 1 1 | 1 169 | (+) 38117 | 0.008125 |
| 4 6 1 6 | 1 2 1 1 | 1 169 | (-) 38117 | -0.009559 |
| 4 6 1 6 | 4 2 1 1 | 4 169 | (+) 38120 | 0.005892 |
| 4 6 1 6 | 4 2 1 1 | 4 169 | (-) 38120 | -0.006860 |
| 4 6 1 6 | 5 3 2 1 | 13 170 | (-) 38229 | -0.016649 |
| 4 6 1 6 | 6 3 2 1 | 14 170 | (-) 38230 | -0.007219 |
| 4 6 1 6 | 2 5 2 1 | 10 172 | (+) 38426 | -0.009289 |
| 3 6 2 6 | 3 2 1 1 | 27 169 | (+) 38143 | -0.013622 |
| 3 6 2 6 | 3 2 1 1 | 27 169 | (-) 38143 | 0.015290 |
| 3 6 2 6 | 5 2 1 1 | 29 169 | (+) 38145 | 0.008198 |
| 3 6 2 6 | 5 2 1 1 | 29 169 | (-) 38145 | -0.007063 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | -0.019518 |
| 3 6 2 6 | 5 3 1 1 | 29 170 | (-) 38245 | -0.008210 |
| 2 6 3 6 | 3 2 1 1 | 42 169 | (-) 38158 | 0.016785 |
| 2 6 3 6 | 4 2 1 1 | 43 169 | (+) 38159 | 0.009026 |
| 2 6 3 6 | 5 2 1 1 | 44 169 | (-) 38160 | -0.007835 |
| 7 6 6 6 | 3 1 1 1 | 73 168 | (-) 38089 | -0.005578 |
| 7 6 6 6 | 15 2 1 1 | 85 169 | (+) 38201 | 0.005363 |
| 7 6 6 6 | 15 2 1 1 | 85 169 | (-) 38201 | -0.009647 |
| 6 6 7 6 | 15 1 1 1 | 100 168 | (+) 38116 | 0.007628 |
| 6 6 7 6 | 15 1 1 1 | 100 168 | (-) 38116 | -0.010293 |
| 6 6 7 6 | 2 2 1 1 | 87 169 | (-) 38203 | -0.005386 |
| 8 5 1 1 | 1 21 2 2 | 9 49 | (+) 67141 | 0.019831 |
| 8 5 1 1 | 1 21 2 2 | 9 49 | (-) 67141 | -0.020281 |
| 8 5 1 1 | 2 21 2 2 | 10 49 | (+) 67142 | 0.020938 |
| 8 5 1 1 | 2 21 2 2 | 10 49 | (-) 67142 | -0.022533 |
| 8 5 1 1 | 5 21 2 2 | 13 49 | (+) 67145 | -0.005488 |
| 8 5 1 1 | 5 21 2 2 | 13 49 | (-) 67145 | 0.006473 |
| 8 5 1 1 | 5 22 3 2 | 21 50 | (-) 67253 | -0.014036 |
| 8 5 1 1 | 6 22 3 2 | 22 50 | (-) 67254 | -0.009373 |
| 8 5 1 1 | 7 22 3 2 | 23 50 | (-) 67255 | 0.008402 |
| 8 5 1 1 | 7 23 1 3 | 7 79 | (-) 70139 | -0.007161 |
| 8 5 1 1 | 6 23 3 3 | 22 79 | (-) 70154 | -0.010393 |
| 8 5 1 1 | 6 24 1 3 | 6 80 | (-) 70238 | 0.014036 |
| 8 5 1 1 | 7 24 1 3 | 7 80 | (-) 70239 | 0.009373 |
| 8 5 1 1 | 8 24 1 3 | 8 80 | (-) 70240 | -0.008402 |
| 7 5 2 1 | 13 21 1 2 | 37 49 | (-) 67169 | 0.010393 |
| 7 5 2 1 | 12 22 1 2 | 36 50 | (-) 67268 | -0.011812 |
| 7 5 2 1 | 13 22 1 2 | 37 50 | (-) 67269 | -0.007836 |
| 7 5 2 1 | 14 22 1 2 | 38 50 | (-) 67270 | 0.006947 |
| 6 5 3 1 | 13 21 1 2 | 52 49 | (-) 67184 | 0.007161 |
| 6 5 3 1 | 12 22 1 3 | 51 78 | (+) 70083 | 0.006771 |
| 6 5 3 1 | 12 22 1 3 | 51 78 | (-) 70083 | -0.009959 |
| 6 5 3 1 | 13 22 1 3 | 52 78 | (-) 70084 | -0.004990 |
| 4 5 5 1 | 2 23 2 3 | 64 79 | (-) 70196 | -0.007792 |
| 3 5 6 1 | 11 20 1 2 | 81 48 | (+) 67113 | -0.006771 |
| 3 5 6 1 | 11 20 1 2 | 81 48 | (-) 67113 | 0.009959 |
| 3 5 6 1 | 12 20 1 2 | 82 48 | (-) 67114 | 0.004990 |
| 3 5 6 1 | 9 22 1 3 | 79 78 | (+) 70111 | -0.019831 |
| 3 5 6 1 | 9 22 1 3 | 79 78 | (-) 70111 | 0.020281 |
| 3 5 6 1 | 10 22 1 3 | 80 78 | (+) 70112 | -0.020938 |
| 3 5 6 1 | 10 22 1 3 | 80 78 | (-) 70112 | 0.022533 |
| 3 5 6 1 | 13 22 1 3 | 83 78 | (+) 70115 | 0.005488 |
| 3 5 6 1 | 13 22 1 3 | 83 78 | (-) 70115 | -0.006473 |
| 2 5 7 1 | 9 21 1 2 | 94 49 | (-) 67226 | 0.007792 |
| 2 5 7 1 | 6 23 1 3 | 91 79 | (-) 70223 | 0.011812 |
| 2 5 7 1 | 7 23 1 3 | 92 79 | (-) 70224 | 0.007836 |
| 2 5 7 1 | 8 23 1 3 | 93 79 | (-) 70225 | -0.006947 |
| 8 1 1 5 | 1 26 3 1 | 17 140 | (-) 76249 | -0.006283 |
| 2 2 7 6 | 2 1 1 1 | 87 169 | (-) 79219 | 0.006283 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.198545
Printed all double excitations greater than 0.004817
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.6061 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8041 %
Double Excitation Contribution (+/-): 0.7871 % / 1.4087 %
||T1||/||T2|| : 6.6738
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 | | 0.680137 |
| 3 2 | 1 1 | 25 | | 0.680269 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 3 | 111 31 | (+) 4491 | -0.030374 |
| 8 2 6 1 | 2 1 1 3 | 112 31 | (+) 4492 | -0.030196 |
| 3 5 1 6 | 1 9 3 1 | 31 119 | (+) 17259 | -0.030365 |
| 3 5 1 6 | 1 10 3 1 | 31 120 | (+) 17405 | -0.030189 |
| 8 1 1 5 | 1 26 3 1 | 17 140 | (-) 76249 | -0.032683 |
| 8 1 1 5 | 2 26 3 1 | 18 140 | (-) 76250 | -0.032785 |
| 2 2 7 6 | 2 1 1 1 | 87 169 | (-) 79219 | -0.032673 |
| 2 2 7 6 | 3 1 1 1 | 88 169 | (-) 79220 | -0.032777 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.197792
Printed all double excitations greater than 0.029637
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 91836
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.169
Start vector guessed from diagonal
... selected element no.184
Start vector guessed from diagonal
... selected element no. 57
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6996245343 19.0377520066
2 0.7231559224 19.6780736470
3 0.8260857327 22.4789362627
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.661111069981644
@@ 5 2 -198.637579681961995
@@ 5 3 -198.534649871627181
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.0378 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1896 %
Double Excitation Contribution : 3.8104 %
||T1||/||T2|| : 5.0243
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | -0.536807 |
| 3 7 | 1 1 | 184 | | -0.536807 |
| 5 1 | 1 3 | 57 | | 0.570630 |
| 5 1 | 2 3 | 58 | | 0.212545 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 25 4 1 3 | 25 58 | 11311 | -0.046446 |
| 5 1 1 1 | 12 4 2 3 | 40 58 | 11326 | -0.046446 |
| 5 1 1 1 | 27 4 3 3 | 83 58 | 11369 | 0.040316 |
| 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.048791 |
| 1 6 5 6 | 13 1 1 1 | 127 168 | 33193 | -0.039724 |
| 6 7 2 7 | 13 1 1 1 | 97 183 | 36133 | -0.039724 |
| 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | -0.048791 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.196153
Printed all double excitations greater than 0.039041
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.6781 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0250 %
Double Excitation Contribution : 3.9750 %
||T1||/||T2|| : 4.9150
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | -0.690569 |
| 3 7 | 1 1 | 184 | | 0.690569 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 26 3 1 3 | 26 57 | 11114 | -0.042194 |
| 5 1 1 1 | 13 3 2 3 | 41 57 | 11129 | 0.042194 |
| 5 1 1 1 | 25 4 1 3 | 25 58 | 11311 | -0.046167 |
| 5 1 1 1 | 12 4 2 3 | 40 58 | 11326 | 0.046167 |
| 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.063486 |
| 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | 0.063486 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.195985
Printed all double excitations greater than 0.039875
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.4789 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0189 %
Double Excitation Contribution : 3.9811 %
||T1||/||T2|| : 4.9110
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | 0.415658 |
| 3 7 | 1 1 | 184 | | 0.415658 |
| 5 1 | 1 3 | 57 | | 0.756628 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 26 3 1 3 | 26 57 | 11114 | 0.045309 |
| 5 1 1 1 | 13 3 2 3 | 41 57 | 11129 | 0.045309 |
| 5 1 1 1 | 28 3 3 3 | 84 57 | 11172 | 0.040888 |
| 5 1 1 1 | 27 4 3 3 | 83 58 | 11369 | 0.060753 |
| 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | 0.042022 |
| 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | 0.042022 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.195978
Printed all double excitations greater than 0.039906
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 183474
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.169
Start vector guessed from diagonal
... selected element no.184
Start vector guessed from diagonal
... selected element no. 57
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5835936171 15.8803901362
2 0.6904099193 18.7870095769
3 0.7110098054 19.3475609918
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.777141987264315
@@ 5 2 -198.670325685001842
@@ 5 3 -198.649725798920599
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.8804 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4045 %
Double Excitation Contribution (+/-): 0.1704 % / 0.4250 %
||T1||/||T2|| : 12.9203
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 | | 0.871983 |
| 5 1 | 2 3 | 58 | | 0.467909 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 5571 | 0.003308 |
| 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 5572 | -0.007061 |
| 5 1 1 1 | 2 2 2 2 | 30 29 | (-) 5574 | -0.006968 |
| 5 1 1 1 | 3 2 2 2 | 31 29 | (-) 5575 | -0.003783 |
| 5 1 1 1 | 9 2 2 2 | 37 29 | (-) 5581 | 0.003765 |
| 5 1 1 1 | 27 2 2 2 | 55 29 | (-) 5599 | -0.005636 |
| 5 1 1 1 | 1 2 3 2 | 57 29 | (-) 5601 | -0.003191 |
| 5 1 1 1 | 14 2 3 2 | 70 29 | (-) 5614 | -0.005636 |
| 5 1 1 1 | 16 2 3 2 | 72 29 | (-) 5616 | -0.003191 |
| 5 1 1 1 | 27 3 1 2 | 27 30 | (-) 5769 | -0.003857 |
| 5 1 1 1 | 1 3 2 2 | 29 30 | (-) 5771 | -0.004672 |
| 5 1 1 1 | 4 3 1 3 | 4 57 | (-) 11092 | -0.009718 |
| 5 1 1 1 | 6 3 1 3 | 6 57 | (-) 11094 | 0.006103 |
| 5 1 1 1 | 27 3 1 3 | 27 57 | (-) 11115 | -0.003262 |
| 5 1 1 1 | 14 3 2 3 | 42 57 | (-) 11130 | -0.003262 |
| 5 1 1 1 | 28 3 3 3 | 84 57 | (-) 11172 | 0.012540 |
| 5 1 1 1 | 2 4 1 3 | 2 58 | (-) 11288 | -0.004438 |
| 5 1 1 1 | 3 4 1 3 | 3 58 | (-) 11289 | -0.007354 |
| 5 1 1 1 | 5 4 1 3 | 5 58 | (-) 11291 | 0.006566 |
| 5 1 1 1 | 25 4 1 3 | 25 58 | (-) 11311 | 0.008172 |
| 5 1 1 1 | 27 4 1 3 | 27 58 | (-) 11313 | -0.004119 |
| 5 1 1 1 | 12 4 2 3 | 40 58 | (-) 11326 | 0.008172 |
| 5 1 1 1 | 14 4 2 3 | 42 58 | (-) 11328 | -0.004119 |
| 5 1 1 1 | 27 4 3 3 | 83 58 | (-) 11369 | 0.012718 |
| 5 1 1 1 | 28 4 3 3 | 84 58 | (-) 11370 | 0.006938 |
| 5 1 1 1 | 26 5 3 3 | 82 59 | (-) 11566 | -0.005256 |
| 5 1 1 1 | 22 7 1 3 | 22 61 | (-) 11902 | -0.003917 |
| 5 1 1 1 | 9 7 2 3 | 37 61 | (-) 11917 | -0.003917 |
| 5 1 1 1 | 23 8 3 3 | 79 62 | (-) 12157 | -0.006376 |
| 5 1 1 1 | 24 8 3 3 | 80 62 | (-) 12158 | -0.004077 |
| 5 1 1 1 | 21 10 3 3 | 77 64 | (-) 12551 | 0.003755 |
| 6 1 2 1 | 1 3 1 3 | 85 57 | (+) 11173 | -0.011391 |
| 6 1 2 1 | 4 3 1 3 | 88 57 | (+) 11176 | 0.004930 |
| 6 1 2 1 | 3 4 1 3 | 87 58 | (+) 11373 | 0.003414 |
| 7 1 3 1 | 13 2 1 2 | 112 29 | (-) 5656 | -0.008311 |
| 7 1 3 1 | 14 2 1 2 | 113 29 | (-) 5657 | -0.006995 |
| 7 1 3 1 | 12 4 1 3 | 111 58 | (+) 11397 | 0.006094 |
| 7 1 3 1 | 12 4 1 3 | 111 58 | (-) 11397 | -0.007786 |
| 7 1 3 1 | 13 4 1 3 | 112 58 | (+) 11398 | 0.003391 |
| 7 1 3 1 | 13 4 1 3 | 112 58 | (-) 11398 | -0.005209 |
| 7 1 3 1 | 9 7 1 3 | 108 61 | (+) 11988 | -0.003692 |
| 7 1 3 1 | 9 7 1 3 | 108 61 | (-) 11988 | 0.003980 |
| 7 1 3 1 | 10 7 1 3 | 109 61 | (+) 11989 | -0.003490 |
| 7 1 3 1 | 10 7 1 3 | 109 61 | (-) 11989 | 0.003657 |
| 1 1 5 1 | 27 2 1 2 | 141 29 | (-) 5685 | -0.003258 |
| 1 1 5 1 | 15 2 2 2 | 156 29 | (-) 5700 | -0.003258 |
| 1 1 5 1 | 12 4 1 3 | 126 58 | (+) 11412 | 0.006094 |
| 1 1 5 1 | 12 4 1 3 | 126 58 | (-) 11412 | -0.007786 |
| 1 1 5 1 | 13 4 1 3 | 127 58 | (+) 11413 | 0.003391 |
| 1 1 5 1 | 13 4 1 3 | 127 58 | (-) 11413 | -0.005209 |
| 1 1 5 1 | 9 7 1 3 | 123 61 | (+) 12003 | -0.003692 |
| 1 1 5 1 | 9 7 1 3 | 123 61 | (-) 12003 | 0.003980 |
| 1 1 5 1 | 10 7 1 3 | 124 61 | (+) 12004 | -0.003490 |
| 1 1 5 1 | 10 7 1 3 | 124 61 | (-) 12004 | 0.003657 |
| 2 1 6 1 | 7 2 1 3 | 175 56 | (+) 11065 | -0.003676 |
| 2 1 6 1 | 9 2 1 3 | 177 56 | (+) 11067 | 0.005482 |
| 3 1 7 1 | 14 2 1 3 | 197 56 | (-) 11087 | 0.005922 |
| 5 2 1 2 | 28 4 2 1 | 56 85 | (-) 16688 | -0.004608 |
| 5 2 1 2 | 26 6 2 1 | 54 87 | (-) 17082 | -0.003294 |
| 5 3 1 3 | 13 4 2 1 | 41 100 | (-) 19643 | -0.004608 |
| 5 3 1 3 | 11 6 2 1 | 39 102 | (-) 20037 | -0.003294 |
| 3 5 7 5 | 14 2 1 2 | 197 141 | (-) 27917 | -0.007480 |
| 3 5 7 5 | 15 2 1 2 | 198 141 | (-) 27918 | -0.003320 |
| 3 5 7 5 | 11 5 1 2 | 194 144 | (-) 28508 | 0.003406 |
| 6 6 2 6 | 2 1 1 1 | 86 168 | (-) 33152 | 0.003345 |
| 6 6 2 6 | 6 1 1 1 | 90 168 | (-) 33156 | -0.003676 |
| 6 6 2 6 | 8 1 1 1 | 92 168 | (-) 33158 | 0.003117 |
| 6 6 2 6 | 5 2 1 1 | 89 169 | (+) 33353 | -0.003860 |
| 6 6 2 6 | 5 2 1 1 | 89 169 | (-) 33353 | -0.003199 |
| 1 6 5 6 | 27 3 2 1 | 168 170 | (-) 33630 | -0.004078 |
| 2 6 6 6 | 2 1 1 1 | 170 168 | (-) 33236 | 0.007658 |
| 2 6 6 6 | 1 2 1 1 | 169 169 | (-) 33433 | 0.010669 |
| 2 6 6 6 | 2 2 1 1 | 170 169 | (-) 33434 | 0.005011 |
| 5 7 1 7 | 15 1 3 1 | 71 183 | (-) 36107 | 0.003345 |
| 5 7 1 7 | 19 1 3 1 | 75 183 | (-) 36111 | -0.003676 |
| 5 7 1 7 | 21 1 3 1 | 77 183 | (-) 36113 | 0.003117 |
| 5 7 1 7 | 18 2 3 1 | 74 184 | (+) 36308 | -0.003860 |
| 5 7 1 7 | 18 2 3 1 | 74 184 | (-) 36308 | -0.003199 |
| 1 7 5 7 | 14 1 2 1 | 155 183 | (-) 36191 | 0.007658 |
| 1 7 5 7 | 13 2 2 1 | 154 184 | (-) 36388 | 0.010669 |
| 1 7 5 7 | 14 2 2 1 | 155 184 | (-) 36389 | 0.005011 |
| 1 7 5 7 | 12 3 2 1 | 153 185 | (-) 36585 | -0.004078 |
| 2 2 5 1 | 15 1 2 3 | 111 31 | (-) 43497 | -0.003254 |
| 6 1 1 2 | 2 1 2 1 | 17 46 | (+) 45593 | -0.003297 |
| 6 1 1 2 | 1 1 3 1 | 31 46 | (+) 45607 | -0.003332 |
| 6 1 1 2 | 1 1 3 1 | 31 46 | (-) 45607 | -0.003819 |
| 6 1 1 2 | 1 2 3 1 | 31 47 | (+) 45753 | 0.004798 |
| 6 1 1 2 | 3 2 3 1 | 33 47 | (+) 45755 | -0.003278 |
| 2 1 5 2 | 15 1 1 1 | 96 46 | (+) 45672 | 0.003910 |
| 2 6 5 5 | 15 2 2 2 | 111 97 | (+) 53133 | -0.005464 |
| 2 6 5 5 | 15 3 2 2 | 111 98 | (+) 53279 | -0.007116 |
| 2 6 5 5 | 15 3 2 2 | 111 98 | (-) 53279 | 0.003562 |
| 2 6 5 5 | 15 4 2 2 | 111 99 | (+) 53425 | 0.003770 |
| 1 6 6 5 | 1 3 1 2 | 112 98 | (+) 53280 | -0.003374 |
| 4 3 6 1 | 8 1 1 3 | 119 31 | (-) 64821 | -0.003254 |
| 7 1 1 3 | 2 1 2 1 | 17 54 | (+) 68077 | -0.003297 |
| 7 1 1 3 | 1 1 3 1 | 31 54 | (+) 68091 | -0.003332 |
| 7 1 1 3 | 1 1 3 1 | 31 54 | (-) 68091 | -0.003819 |
| 7 1 1 3 | 1 2 3 1 | 31 55 | (+) 68237 | 0.004798 |
| 7 1 1 3 | 3 2 3 1 | 33 55 | (+) 68239 | -0.003278 |
| 3 1 5 3 | 15 1 1 1 | 96 54 | (+) 68156 | 0.003910 |
| 4 7 6 5 | 8 2 1 2 | 119 97 | (+) 74457 | -0.005464 |
| 4 7 6 5 | 8 3 1 2 | 119 98 | (+) 74603 | -0.007116 |
| 4 7 6 5 | 8 3 1 2 | 119 98 | (-) 74603 | 0.003562 |
| 4 7 6 5 | 8 4 1 2 | 119 99 | (+) 74749 | 0.003770 |
| 1 7 7 5 | 1 3 1 2 | 120 98 | (+) 74604 | -0.003374 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.199404
Printed all double excitations greater than 0.003087
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.7870 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7597 %
Double Excitation Contribution (+/-): 0.5064 % / 0.7339 %
||T1||/||T2|| : 8.9232
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | 0.690507 |
| 3 7 | 1 1 | 184 | | 0.690507 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 26 2 2 2 | 54 29 | (-) 5598 | -0.009922 |
| 5 1 1 1 | 13 2 3 2 | 69 29 | (-) 5613 | -0.009922 |
| 5 1 1 1 | 25 3 2 2 | 53 30 | (-) 5795 | -0.005125 |
| 5 1 1 1 | 12 3 3 2 | 68 30 | (-) 5810 | -0.005125 |
| 5 1 1 1 | 26 3 1 3 | 26 57 | (-) 11114 | 0.021143 |
| 5 1 1 1 | 13 3 2 3 | 41 57 | (-) 11129 | 0.021143 |
| 5 1 1 1 | 25 4 1 3 | 25 58 | (-) 11311 | 0.021157 |
| 5 1 1 1 | 12 4 2 3 | 40 58 | (-) 11326 | 0.021157 |
| 5 1 1 1 | 22 7 1 3 | 22 61 | (-) 11902 | -0.006257 |
| 5 1 1 1 | 9 7 2 3 | 37 61 | (-) 11917 | -0.006257 |
| 7 1 3 1 | 13 3 1 3 | 112 57 | (+) 11200 | 0.007124 |
| 7 1 3 1 | 13 3 1 3 | 112 57 | (-) 11200 | 0.005527 |
| 7 1 3 1 | 12 4 1 3 | 111 58 | (-) 11397 | 0.005209 |
| 1 1 5 1 | 13 3 1 3 | 127 57 | (+) 11215 | 0.007124 |
| 1 1 5 1 | 13 3 1 3 | 127 57 | (-) 11215 | 0.005527 |
| 1 1 5 1 | 12 4 1 3 | 126 58 | (-) 11412 | 0.005209 |
| 5 2 1 2 | 13 4 1 1 | 13 85 | (-) 16645 | -0.006634 |
| 3 2 7 2 | 13 3 1 1 | 196 84 | (-) 16630 | -0.008064 |
| 3 2 7 2 | 12 4 1 1 | 195 85 | (-) 16827 | -0.004720 |
| 2 3 6 3 | 13 3 1 1 | 181 99 | (+) 19585 | -0.007963 |
| 2 3 6 3 | 13 3 1 1 | 181 99 | (-) 19585 | -0.006634 |
| 3 3 7 3 | 13 3 1 1 | 196 99 | (-) 19600 | -0.008064 |
| 3 3 7 3 | 12 4 1 1 | 195 100 | (-) 19797 | -0.004720 |
| 1 5 5 5 | 25 2 1 2 | 139 141 | (-) 27859 | -0.006677 |
| 1 5 5 5 | 13 2 2 2 | 154 141 | (-) 27874 | -0.006677 |
| 5 6 1 6 | 2 1 3 1 | 58 168 | (+) 33124 | -0.004529 |
| 5 6 1 6 | 2 1 3 1 | 58 168 | (-) 33124 | 0.004852 |
| 5 6 1 6 | 1 2 1 1 | 1 169 | (-) 33265 | 0.008909 |
| 5 6 1 6 | 2 2 1 1 | 2 169 | (-) 33266 | 0.004931 |
| 5 6 1 6 | 15 2 1 1 | 15 169 | (+) 33279 | -0.011645 |
| 5 6 1 6 | 15 2 1 1 | 15 169 | (-) 33279 | 0.015120 |
| 5 6 1 6 | 16 2 1 1 | 16 169 | (-) 33280 | 0.007658 |
| 6 6 2 6 | 1 1 1 1 | 85 168 | (+) 33151 | -0.007197 |
| 6 6 2 6 | 1 1 1 1 | 85 168 | (-) 33151 | 0.008563 |
| 6 6 2 6 | 2 1 1 1 | 86 168 | (+) 33152 | -0.007183 |
| 6 6 2 6 | 2 1 1 1 | 86 168 | (-) 33152 | 0.007630 |
| 6 6 2 6 | 5 1 1 1 | 89 168 | (+) 33155 | -0.004683 |
| 6 6 2 6 | 5 1 1 1 | 89 168 | (-) 33155 | 0.005701 |
| 7 6 3 6 | 15 1 1 1 | 114 168 | (-) 33180 | 0.007504 |
| 7 6 3 6 | 12 2 1 1 | 111 169 | (+) 33375 | 0.006931 |
| 7 6 3 6 | 12 2 1 1 | 111 169 | (-) 33375 | 0.009495 |
| 7 6 3 6 | 11 3 1 1 | 110 170 | (-) 33572 | -0.010416 |
| 1 6 5 6 | 15 1 1 1 | 129 168 | (-) 33195 | 0.006306 |
| 1 6 5 6 | 12 2 1 1 | 126 169 | (-) 33390 | 0.008436 |
| 1 6 5 6 | 11 3 1 1 | 125 170 | (-) 33587 | -0.008971 |
| 2 6 6 6 | 2 1 1 1 | 170 168 | (-) 33236 | 0.006257 |
| 2 6 6 6 | 4 1 1 1 | 172 168 | (-) 33238 | 0.004868 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | 0.017668 |
| 5 7 1 7 | 15 1 2 1 | 43 183 | (+) 36079 | -0.004529 |
| 5 7 1 7 | 15 1 2 1 | 43 183 | (-) 36079 | 0.004852 |
| 5 7 1 7 | 14 1 3 1 | 70 183 | (+) 36106 | -0.007197 |
| 5 7 1 7 | 14 1 3 1 | 70 183 | (-) 36106 | 0.008563 |
| 5 7 1 7 | 15 1 3 1 | 71 183 | (+) 36107 | -0.007183 |
| 5 7 1 7 | 15 1 3 1 | 71 183 | (-) 36107 | 0.007630 |
| 5 7 1 7 | 18 1 3 1 | 74 183 | (+) 36110 | -0.004683 |
| 5 7 1 7 | 18 1 3 1 | 74 183 | (-) 36110 | 0.005701 |
| 5 7 1 7 | 1 2 1 1 | 1 184 | (-) 36235 | 0.008909 |
| 5 7 1 7 | 2 2 1 1 | 2 184 | (-) 36236 | 0.004931 |
| 6 7 2 7 | 13 1 1 1 | 97 183 | (+) 36133 | 0.022249 |
| 6 7 2 7 | 15 1 1 1 | 99 183 | (+) 36135 | -0.006401 |
| 6 7 2 7 | 15 1 1 1 | 99 183 | (-) 36135 | 0.006306 |
| 6 7 2 7 | 12 2 1 1 | 96 184 | (+) 36330 | 0.007346 |
| 6 7 2 7 | 12 2 1 1 | 96 184 | (-) 36330 | 0.008436 |
| 6 7 2 7 | 11 3 1 1 | 95 185 | (-) 36527 | -0.008971 |
| 7 7 3 7 | 15 1 1 1 | 114 183 | (-) 36150 | 0.007504 |
| 7 7 3 7 | 12 2 1 1 | 111 184 | (+) 36345 | 0.006931 |
| 7 7 3 7 | 12 2 1 1 | 111 184 | (-) 36345 | 0.009495 |
| 7 7 3 7 | 11 3 1 1 | 110 185 | (-) 36542 | -0.010416 |
| 1 7 5 7 | 14 1 2 1 | 155 183 | (-) 36191 | 0.006257 |
| 1 7 5 7 | 16 1 2 1 | 157 183 | (-) 36193 | 0.004868 |
| 2 7 6 7 | 15 1 1 1 | 183 183 | (-) 36219 | 0.015120 |
| 3 7 7 7 | 1 1 1 1 | 184 183 | (-) 36220 | 0.007658 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | 0.017668 |
| 6 1 1 2 | 1 1 2 1 | 16 46 | (+) 45592 | 0.006602 |
| 6 1 1 2 | 1 1 3 1 | 31 46 | (+) 45607 | -0.018786 |
| 6 1 1 2 | 1 2 3 1 | 31 47 | (+) 45753 | -0.021722 |
| 6 1 1 2 | 1 5 3 1 | 31 50 | (+) 46191 | 0.005555 |
| 6 6 1 5 | 2 2 3 2 | 32 97 | (-) 53054 | -0.004897 |
| 5 6 2 5 | 1 2 1 2 | 46 97 | (+) 53068 | 0.007506 |
| 1 6 6 5 | 2 2 1 2 | 113 97 | (+) 53135 | 0.004721 |
| 1 6 6 5 | 3 2 1 2 | 114 97 | (-) 53136 | 0.004458 |
| 4 6 7 5 | 1 2 1 2 | 139 97 | (-) 53161 | -0.004458 |
| 7 1 1 3 | 1 1 2 1 | 16 54 | (+) 68076 | 0.006602 |
| 7 1 1 3 | 1 1 3 1 | 31 54 | (+) 68091 | -0.018786 |
| 7 1 1 3 | 1 2 3 1 | 31 55 | (+) 68237 | -0.021722 |
| 7 1 1 3 | 1 5 3 1 | 31 58 | (+) 68675 | 0.005555 |
| 7 7 1 5 | 2 2 3 2 | 32 97 | (-) 74370 | -0.004897 |
| 5 7 3 5 | 1 2 1 2 | 54 97 | (+) 74392 | 0.007506 |
| 3 7 5 5 | 15 2 2 2 | 111 97 | (-) 74449 | -0.004458 |
| 1 7 7 5 | 2 2 1 2 | 121 97 | (+) 74459 | 0.004721 |
| 1 7 7 5 | 3 2 1 2 | 122 97 | (-) 74460 | -0.004458 |
| 7 2 2 3 | 1 1 1 1 | 25 40 | (+) 85563 | 0.007963 |
| 6 7 3 6 | 1 1 1 1 | 40 71 | (+) 88678 | -0.022249 |
| 6 7 3 6 | 2 1 1 1 | 41 71 | (+) 88679 | -0.007346 |
| 6 7 3 6 | 1 3 1 1 | 40 73 | (+) 88878 | 0.006401 |
| 2 7 7 6 | 1 1 1 1 | 86 71 | (+) 88724 | 0.011645 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.198756
Printed all double excitations greater than 0.004455
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.3476 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6166 %
Double Excitation Contribution (+/-): 0.4698 % / 0.9136 %
||T1||/||T2|| : 8.4431
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | -0.697952 |
| 3 7 | 1 1 | 184 | | 0.697952 |
+-----------------------------------------------------------------------------+
| 1 6 5 6 | 13 1 1 1 | 127 168 | (-) 33193 | 0.025833 |
| 6 7 2 7 | 13 1 1 1 | 97 183 | (-) 36133 | -0.025833 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.198612
Printed all double excitations greater than 0.023524
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 87016
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.112
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no.113
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6175275974 16.8037807144
2 0.6266981036 17.0533228819
3 0.8018373319 21.8191037113
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.743208006871299
@@ 6 2 -198.734037500677488
@@ 6 3 -198.558898272452666
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.8038 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8298 %
Double Excitation Contribution : 4.1702 %
||T1||/||T2|| : 4.7937
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 112 | | 0.787516 |
| 5 2 | 1 1 | 46 | | -0.498118 |
| 5 2 | 2 1 | 47 | | -0.265949 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 24 13 2 3 | 52 43 | 8368 | 0.050111 |
| 7 2 3 1 | 5 12 1 3 | 104 42 | 8222 | 0.049799 |
| 1 2 5 1 | 3 13 1 3 | 117 43 | 8433 | -0.046663 |
| 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | -0.054452 |
| 1 5 6 5 | 24 12 1 2 | 135 151 | 50943 | -0.043229 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.195785
Printed all double excitations greater than 0.040842
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 : 95.8068 %
Double Excitation Contribution : 4.1932 %
||T1||/||T2|| : 4.7800
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 112 | | 0.589697 |
| 5 2 | 1 1 | 46 | | 0.723900 |
| 5 2 | 2 1 | 47 | | 0.274780 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 24 13 2 3 | 52 43 | 8368 | 0.041696 |
| 1 2 5 1 | 3 13 1 3 | 117 43 | 8433 | 0.060079 |
| 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | 0.053379 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.195762
Printed all double excitations greater than 0.040955
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.8191 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8757 %
Double Excitation Contribution : 4.1243 %
||T1||/||T2|| : 4.8215
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 113 | | 0.960208 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 25 13 2 3 | 53 43 | 8369 | 0.062893 |
| 7 2 3 1 | 6 12 1 3 | 105 42 | 8223 | 0.055945 |
| 5 5 1 6 | 23 15 1 1 | 23 125 | 24575 | 0.043230 |
| 6 5 1 5 | 10 14 3 2 | 40 153 | 51140 | -0.054325 |
| 5 5 2 5 | 10 14 1 2 | 55 153 | 51155 | -0.046129 |
| 2 5 5 5 | 4 13 2 2 | 100 152 | 51054 | 0.047647 |
| 1 5 6 5 | 4 13 1 2 | 115 152 | 51069 | 0.041750 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.195832
Printed all double excitations greater than 0.040617
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 173886
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.112
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no.113
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5764347322 15.6855869688
2 0.6085865664 16.5604828829
3 0.7983287809 21.7236311816
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.784300872157843
@@ 6 2 -198.752149037934032
@@ 6 3 -198.562406823467484
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6856 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8232 %
Double Excitation Contribution (+/-): 0.3027 % / 0.8741 %
||T1||/||T2|| : 9.1639
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 | 46 | | 0.892011 |
| 5 2 | 2 1 | 47 | | 0.414651 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 3 13 1 3 | 117 43 | (-) 8433 | 0.035142 |
| 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | 0.031393 |
| 6 5 2 6 | 3 15 1 1 | 87 125 | (-) 24639 | 0.023065 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.198820
Printed all double excitations greater than 0.021696
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5605 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5619 %
Double Excitation Contribution (+/-): 0.5023 % / 0.9358 %
||T1||/||T2|| : 8.2786
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 112 | | 0.974485 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 24 13 2 3 | 52 43 | (-) 8368 | 0.031282 |
| 7 2 3 1 | 5 12 1 3 | 104 42 | (-) 8222 | 0.028733 |
| 6 1 1 1 | 14 8 1 3 | 14 62 | (+) 37828 | -0.028434 |
| 5 1 2 1 | 20 9 1 3 | 65 63 | (+) 38025 | -0.029615 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.198557
Printed all double excitations greater than 0.023984
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.7236 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5201 %
Double Excitation Contribution (+/-): 0.4985 % / 0.9813 %
||T1||/||T2|| : 8.1593
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 113 | | 0.973016 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 25 13 2 3 | 53 43 | (-) 8369 | 0.031359 |
| 7 2 3 1 | 6 12 1 3 | 105 42 | (-) 8223 | 0.027925 |
| 6 1 1 1 | 15 8 1 3 | 15 62 | (+) 37829 | -0.029360 |
| 5 1 2 1 | 21 9 1 3 | 66 63 | (+) 38026 | -0.028318 |
| 6 5 1 5 | 10 14 3 2 | 40 153 | (-) 51140 | 0.026030 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.198515
Printed all double excitations greater than 0.024330
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 87016
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.120
Start vector guessed from diagonal
... selected element no. 54
Start vector guessed from diagonal
... selected element no.121
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6175275974 16.8037807144
2 0.6266981036 17.0533228819
3 0.8018373319 21.8191037113
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.743208006871271
@@ 7 2 -198.734037500677459
@@ 7 3 -198.558898272452666
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.8038 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8298 %
Double Excitation Contribution : 4.1702 %
||T1||/||T2|| : 4.7937
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 120 | | 0.787516 |
| 5 3 | 1 1 | 54 | | -0.498118 |
| 5 3 | 2 1 | 55 | | -0.265949 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 13 3 3 | 60 43 | 8376 | 0.050111 |
| 7 3 3 1 | 13 12 1 3 | 112 42 | 8230 | 0.049799 |
| 1 3 5 1 | 11 13 1 3 | 125 43 | 8441 | -0.046663 |
| 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | -0.054452 |
| 1 5 7 5 | 1 23 1 2 | 120 162 | 67134 | -0.043229 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.195785
Printed all double excitations greater than 0.040842
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 : 95.8068 %
Double Excitation Contribution : 4.1932 %
||T1||/||T2|| : 4.7800
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 120 | | 0.589697 |
| 5 3 | 1 1 | 54 | | 0.723900 |
| 5 3 | 2 1 | 55 | | 0.274780 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 13 3 3 | 60 43 | 8376 | 0.041696 |
| 1 3 5 1 | 11 13 1 3 | 125 43 | 8441 | 0.060079 |
| 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | 0.053379 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.195762
Printed all double excitations greater than 0.040955
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.8191 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8757 %
Double Excitation Contribution : 4.1243 %
||T1||/||T2|| : 4.8215
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 121 | | 0.960208 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 5 13 3 3 | 61 43 | 8377 | 0.062893 |
| 7 3 3 1 | 14 12 1 3 | 113 42 | 8231 | 0.055945 |
| 5 5 1 7 | 15 18 2 1 | 43 136 | 26773 | 0.043230 |
| 7 5 1 5 | 10 25 1 2 | 10 164 | 67316 | -0.046129 |
| 7 5 1 5 | 10 25 2 2 | 25 164 | 67331 | -0.054325 |
| 5 5 3 5 | 17 24 1 2 | 70 163 | 67230 | 0.041750 |
| 3 5 5 5 | 4 24 1 2 | 85 163 | 67245 | 0.047647 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.195832
Printed all double excitations greater than 0.040617
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 173886
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.120
Start vector guessed from diagonal
... selected element no. 54
Start vector guessed from diagonal
... selected element no.121
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5764347322 15.6855869688
2 0.6085865664 16.5604828829
3 0.7983287809 21.7236311816
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.784300872157843
@@ 7 2 -198.752149037934032
@@ 7 3 -198.562406823467484
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6856 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8232 %
Double Excitation Contribution (+/-): 0.3027 % / 0.8741 %
||T1||/||T2|| : 9.1639
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 | 54 | | 0.892011 |
| 5 3 | 2 1 | 55 | | 0.414651 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 11 13 1 3 | 125 43 | (-) 8441 | 0.035142 |
| 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | 0.031393 |
| 7 5 3 7 | 8 18 1 1 | 107 136 | (-) 26837 | 0.023065 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.198820
Printed all double excitations greater than 0.021696
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5605 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5619 %
Double Excitation Contribution (+/-): 0.5023 % / 0.9358 %
||T1||/||T2|| : 8.2786
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 120 | | 0.974485 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 13 3 3 | 60 43 | (-) 8376 | 0.031282 |
| 7 3 3 1 | 13 12 1 3 | 112 42 | (-) 8230 | 0.028733 |
| 7 1 1 1 | 5 20 3 3 | 35 74 | (+) 54201 | -0.029615 |
| 1 1 7 1 | 11 18 1 3 | 130 72 | (+) 54004 | -0.028434 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.198557
Printed all double excitations greater than 0.023984
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.7236 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5201 %
Double Excitation Contribution (+/-): 0.4985 % / 0.9813 %
||T1||/||T2|| : 8.1593
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 121 | | 0.973016 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 5 13 3 3 | 61 43 | (-) 8377 | 0.031359 |
| 7 3 3 1 | 14 12 1 3 | 113 42 | (-) 8231 | 0.027925 |
| 7 1 1 1 | 6 20 3 3 | 36 74 | (+) 54202 | -0.028318 |
| 1 1 7 1 | 12 18 1 3 | 131 72 | (+) 54005 | -0.029360 |
| 7 5 1 5 | 10 25 2 2 | 25 164 | (-) 67331 | 0.026030 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.198515
Printed all double excitations greater than 0.024330
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 82232
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 86
Start vector guessed from diagonal
... selected element no. 71
Start vector guessed from diagonal
... selected element no. 25
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7231561170 19.6780789440
2 0.7256054630 19.7447290380
3 1.1277998790 30.6889958191
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.637579487299149
@@ 8 2 -198.635130141338976
@@ 8 3 -198.232935725329980
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.6781 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0250 %
Double Excitation Contribution : 3.9750 %
||T1||/||T2|| : 4.9150
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | 0.690570 |
| 3 6 | 1 1 | 71 | | 0.690568 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 25 5 3 1 | 81 29 | 5625 | 0.042195 |
| 6 3 2 2 | 12 5 1 1 | 96 29 | 5640 | 0.042195 |
| 2 3 6 2 | 13 5 1 1 | 181 29 | 5725 | 0.046169 |
| 3 3 7 2 | 13 5 1 1 | 196 29 | 5740 | 0.046169 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.195985
Printed all double excitations greater than 0.039875
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.7447 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1582 %
Double Excitation Contribution : 3.8418 %
||T1||/||T2|| : 5.0030
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | 0.690856 |
| 3 6 | 1 1 | 71 | | -0.690822 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 25 5 3 1 | 81 29 | 5625 | -0.042218 |
| 6 3 2 2 | 12 5 1 1 | 96 29 | 5640 | 0.042220 |
| 2 3 6 2 | 13 5 1 1 | 181 29 | 5725 | -0.046188 |
| 3 3 7 2 | 13 5 1 1 | 196 29 | 5740 | 0.046190 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.196121
Printed all double excitations greater than 0.039201
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.6890 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3832 %
Double Excitation Contribution : 5.6168 %
||T1||/||T2|| : 4.0993
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 | 40 | | 0.685139 |
| 7 2 | 1 1 | 25 | | 0.685105 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 1 6 2 1 | 29 30 | 5771 | 0.063841 |
| 5 3 1 2 | 16 6 2 1 | 44 30 | 5786 | 0.063843 |
| 1 3 5 2 | 13 5 1 1 | 127 29 | 5671 | 0.062221 |
| 1 3 5 2 | 1 5 2 1 | 142 29 | 5686 | 0.062225 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.194302
Printed all double excitations greater than 0.047399
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 164364
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 86
Start vector guessed from diagonal
... selected element no. 71
Start vector guessed from diagonal
... selected element no. 25
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7110108849 19.3475903666
2 0.7261076641 19.7583946264
3 1.1207166076 30.4962501989
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.649724719413598
@@ 8 2 -198.634627940191450
@@ 8 3 -198.240018996756731
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.3476 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6166 %
Double Excitation Contribution (+/-): 0.4698 % / 0.9136 %
||T1||/||T2|| : 8.4432
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | 0.697932 |
| 3 6 | 1 1 | 71 | | 0.697972 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 25 7 2 2 | 53 15 | (-) 2825 | -0.010141 |
| 5 4 1 1 | 12 7 3 2 | 68 15 | (-) 2840 | -0.010140 |
| 1 4 5 1 | 12 7 2 2 | 153 15 | (-) 2925 | -0.005108 |
| 1 4 5 1 | 27 7 2 2 | 168 15 | (-) 2940 | -0.005108 |
| 5 3 1 2 | 25 5 3 1 | 81 29 | (-) 5625 | 0.020938 |
| 5 3 1 2 | 1 6 2 1 | 29 30 | (+) 5771 | 0.005220 |
| 5 3 1 2 | 1 6 2 1 | 29 30 | (-) 5771 | 0.004737 |
| 5 3 1 2 | 16 6 2 1 | 44 30 | (+) 5786 | 0.005219 |
| 5 3 1 2 | 16 6 2 1 | 44 30 | (-) 5786 | 0.004736 |
| 6 3 2 2 | 12 5 1 1 | 96 29 | (-) 5640 | 0.020937 |
| 6 3 2 2 | 1 7 1 1 | 85 31 | (-) 6025 | -0.006543 |
| 7 3 3 2 | 1 7 1 1 | 100 31 | (-) 6040 | -0.006542 |
| 1 3 5 2 | 13 5 1 1 | 127 29 | (+) 5671 | 0.006781 |
| 1 3 5 2 | 13 5 1 1 | 127 29 | (-) 5671 | 0.007432 |
| 1 3 5 2 | 1 5 2 1 | 142 29 | (+) 5686 | 0.006781 |
| 1 3 5 2 | 1 5 2 1 | 142 29 | (-) 5686 | 0.007432 |
| 2 3 6 2 | 13 5 1 1 | 181 29 | (-) 5725 | 0.022997 |
| 3 3 7 2 | 13 5 1 1 | 196 29 | (-) 5740 | 0.022995 |
| 5 2 1 3 | 11 5 1 1 | 11 44 | (-) 8525 | -0.004730 |
| 5 2 1 3 | 25 12 1 1 | 25 51 | (+) 9925 | -0.006349 |
| 5 2 1 3 | 25 12 1 1 | 25 51 | (-) 9925 | -0.007915 |
| 5 2 1 3 | 12 12 2 1 | 40 51 | (-) 9940 | -0.009558 |
| 7 2 3 3 | 10 4 1 1 | 109 43 | (-) 8425 | -0.009559 |
| 1 2 5 3 | 10 4 1 1 | 124 43 | (-) 8440 | -0.007914 |
| 1 2 5 3 | 26 12 1 1 | 140 51 | (-) 10040 | -0.004729 |
| 5 7 1 6 | 11 2 3 1 | 67 72 | (-) 14125 | -0.007890 |
| 5 7 1 6 | 26 2 3 1 | 82 72 | (-) 14140 | -0.007889 |
| 3 7 7 6 | 10 15 1 1 | 193 85 | (-) 16825 | 0.012382 |
| 5 6 1 7 | 10 1 1 1 | 10 86 | (-) 16840 | 0.010075 |
| 5 6 1 7 | 28 1 2 1 | 56 86 | (+) 16886 | 0.014956 |
| 5 6 1 7 | 1 1 3 1 | 57 86 | (+) 16887 | 0.007641 |
| 5 6 1 7 | 12 2 1 1 | 12 87 | (+) 17040 | -0.006158 |
| 5 6 1 7 | 12 2 1 1 | 12 87 | (-) 17040 | -0.007355 |
| 5 6 1 7 | 11 9 1 1 | 11 94 | (+) 18425 | 0.007870 |
| 5 6 1 7 | 11 9 1 1 | 11 94 | (-) 18425 | 0.008309 |
| 5 6 1 7 | 26 9 1 1 | 26 94 | (+) 18440 | 0.008049 |
| 5 6 1 7 | 26 9 1 1 | 26 94 | (-) 18440 | 0.009555 |
| 6 6 2 7 | 11 1 1 1 | 95 86 | (-) 16925 | 0.009556 |
| 7 6 3 7 | 11 1 1 1 | 110 86 | (+) 16940 | 0.007870 |
| 7 6 3 7 | 11 1 1 1 | 110 86 | (-) 16940 | 0.008308 |
| 7 6 3 7 | 10 8 1 1 | 109 93 | (-) 18325 | 0.010075 |
| 7 6 3 7 | 12 9 1 1 | 111 94 | (+) 18525 | -0.006158 |
| 7 6 3 7 | 12 9 1 1 | 111 94 | (-) 18525 | -0.007356 |
| 1 6 5 7 | 10 8 1 1 | 124 93 | (-) 18340 | 0.012381 |
| 1 6 5 7 | 12 9 1 1 | 126 94 | (-) 18540 | -0.008531 |
| 3 6 7 7 | 12 1 1 1 | 195 86 | (-) 17025 | -0.008531 |
| 6 4 1 2 | 1 1 2 1 | 16 46 | (+) 26386 | 0.006928 |
| 6 4 1 2 | 1 1 3 1 | 31 46 | (+) 26401 | -0.020430 |
| 6 4 1 2 | 1 2 3 1 | 31 47 | (+) 26547 | -0.021435 |
| 6 4 1 2 | 1 5 3 1 | 31 50 | (+) 26985 | 0.005550 |
| 6 7 1 5 | 2 2 3 2 | 32 97 | (-) 33848 | -0.005242 |
| 5 7 2 5 | 1 2 1 2 | 46 97 | (-) 33862 | -0.004837 |
| 5 7 2 5 | 9 2 1 2 | 54 97 | (+) 33870 | 0.007191 |
| 5 7 2 5 | 11 2 1 2 | 56 97 | (-) 33872 | 0.004791 |
| 2 7 5 5 | 15 2 2 2 | 111 97 | (-) 33927 | -0.004812 |
| 1 7 6 5 | 8 2 1 2 | 119 97 | (-) 33935 | 0.004762 |
| 1 7 6 5 | 10 2 1 2 | 121 97 | (+) 33937 | 0.004832 |
| 1 8 6 6 | 11 2 1 1 | 122 112 | (+) 36128 | 0.006542 |
| 7 1 1 2 | 1 9 2 1 | 16 54 | (+) 48870 | 0.006928 |
| 7 1 1 2 | 1 9 3 1 | 31 54 | (+) 48885 | -0.020429 |
| 7 1 1 2 | 1 10 3 1 | 31 55 | (+) 49031 | -0.021433 |
| 7 1 1 2 | 1 13 3 1 | 31 58 | (+) 49469 | 0.005550 |
| 7 6 1 5 | 2 2 3 2 | 32 97 | (-) 55164 | -0.005243 |
| 8 6 2 5 | 1 2 1 2 | 46 97 | (+) 55178 | 0.007192 |
| 8 6 2 5 | 3 2 1 2 | 48 97 | (-) 55180 | -0.004792 |
| 5 6 3 5 | 20 2 1 2 | 73 97 | (-) 55205 | -0.004837 |
| 3 6 5 5 | 15 2 2 2 | 111 97 | (-) 55243 | 0.004762 |
| 4 6 6 5 | 2 2 1 2 | 113 97 | (+) 55245 | 0.004832 |
| 1 6 7 5 | 20 2 1 2 | 139 97 | (-) 55271 | -0.004813 |
| 4 1 5 1 | 3 24 2 3 | 65 78 | (+) 70197 | 0.006348 |
| 8 5 1 5 | 2 28 3 1 | 18 139 | (-) 76250 | 0.005646 |
| 7 5 2 5 | 6 1 1 2 | 30 140 | (-) 76362 | 0.007493 |
| 7 5 2 5 | 8 1 1 2 | 32 140 | (-) 76364 | 0.005224 |
| 6 5 3 5 | 6 28 1 1 | 45 139 | (+) 76277 | -0.006851 |
| 6 5 3 5 | 6 28 1 1 | 45 139 | (-) 76277 | 0.009464 |
| 6 5 3 5 | 7 28 1 1 | 46 139 | (+) 76278 | -0.007422 |
| 6 5 3 5 | 7 28 1 1 | 46 139 | (-) 76278 | 0.007781 |
| 6 5 3 5 | 10 28 1 1 | 49 139 | (+) 76281 | -0.004832 |
| 6 5 3 5 | 10 28 1 1 | 49 139 | (-) 76281 | 0.005746 |
| 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | 0.016925 |
| 4 5 5 5 | 5 1 1 2 | 59 140 | (-) 76391 | 0.007312 |
| 3 5 6 5 | 2 28 1 1 | 72 139 | (-) 76304 | -0.014975 |
| 3 5 6 5 | 3 28 1 1 | 73 139 | (+) 76305 | -0.008049 |
| 3 5 6 5 | 4 28 1 1 | 74 139 | (-) 76306 | 0.007592 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | (+) 76405 | -0.014957 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | 0.015232 |
| 3 5 6 5 | 4 1 1 2 | 74 140 | (+) 76406 | -0.007641 |
| 3 5 6 5 | 4 1 1 2 | 74 140 | (-) 76406 | 0.006558 |
| 3 5 6 5 | 11 4 1 2 | 81 143 | (+) 76713 | 0.008958 |
| 2 5 7 5 | 2 28 1 1 | 87 139 | (-) 76319 | -0.014235 |
| 2 5 7 5 | 4 28 1 1 | 89 139 | (-) 76321 | 0.007048 |
| 8 6 1 6 | 1 2 1 1 | 1 169 | (+) 79233 | -0.007421 |
| 8 6 1 6 | 1 2 1 1 | 1 169 | (-) 79233 | 0.007781 |
| 8 6 1 6 | 4 2 1 1 | 4 169 | (+) 79236 | -0.004831 |
| 8 6 1 6 | 4 2 1 1 | 4 169 | (-) 79236 | 0.005746 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | 0.015231 |
| 8 6 1 6 | 6 3 2 1 | 14 170 | (-) 79346 | 0.006558 |
| 8 6 1 6 | 5 6 3 1 | 21 173 | (+) 79653 | 0.008957 |
| 7 6 2 6 | 3 2 1 1 | 27 169 | (-) 79259 | -0.014234 |
| 7 6 2 6 | 5 2 1 1 | 29 169 | (-) 79261 | 0.007047 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | 0.016925 |
| 7 6 2 6 | 5 3 1 1 | 29 170 | (-) 79361 | 0.007311 |
| 6 6 3 6 | 3 2 1 1 | 42 169 | (-) 79274 | -0.014974 |
| 6 6 3 6 | 5 2 1 1 | 44 169 | (-) 79276 | 0.007592 |
| 3 6 6 6 | 3 1 1 1 | 73 168 | (-) 79205 | 0.005646 |
| 3 6 6 6 | 15 2 1 1 | 85 169 | (-) 79317 | 0.007492 |
| 2 6 7 6 | 15 1 1 1 | 100 168 | (+) 79232 | -0.006850 |
| 2 6 7 6 | 15 1 1 1 | 100 168 | (-) 79232 | 0.009464 |
| 2 6 7 6 | 2 2 1 1 | 87 169 | (-) 79319 | 0.005223 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.198612
Printed all double excitations greater than 0.004705
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.7584 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5163 %
Double Excitation Contribution (+/-): 0.4988 % / 0.9848 %
||T1||/||T2|| : 8.1487
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | 0.699289 |
| 3 6 | 1 1 | 71 | | -0.699271 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 25 7 2 2 | 53 15 | (-) 2825 | 0.010277 |
| 5 4 1 1 | 12 7 3 2 | 68 15 | (-) 2840 | -0.010277 |
| 1 4 5 1 | 12 7 2 2 | 153 15 | (-) 2925 | 0.005181 |
| 1 4 5 1 | 27 7 2 2 | 168 15 | (-) 2940 | -0.005181 |
| 5 3 1 2 | 25 5 3 1 | 81 29 | (-) 5625 | -0.021375 |
| 5 3 1 2 | 1 6 2 1 | 29 30 | (+) 5771 | -0.005748 |
| 5 3 1 2 | 1 6 2 1 | 29 30 | (-) 5771 | -0.005311 |
| 5 3 1 2 | 16 6 2 1 | 44 30 | (+) 5786 | 0.005749 |
| 5 3 1 2 | 16 6 2 1 | 44 30 | (-) 5786 | 0.005312 |
| 6 3 2 2 | 12 5 1 1 | 96 29 | (-) 5640 | 0.021376 |
| 6 3 2 2 | 1 7 1 1 | 85 31 | (-) 6025 | 0.006615 |
| 7 3 3 2 | 1 7 1 1 | 100 31 | (-) 6040 | -0.006615 |
| 1 3 5 2 | 13 5 1 1 | 127 29 | (+) 5671 | -0.007316 |
| 1 3 5 2 | 13 5 1 1 | 127 29 | (-) 5671 | -0.008013 |
| 1 3 5 2 | 1 5 2 1 | 142 29 | (+) 5686 | 0.007316 |
| 1 3 5 2 | 1 5 2 1 | 142 29 | (-) 5686 | 0.008013 |
| 2 3 6 2 | 13 5 1 1 | 181 29 | (-) 5725 | -0.023384 |
| 3 3 7 2 | 13 5 1 1 | 196 29 | (-) 5740 | 0.023385 |
| 5 2 1 3 | 25 12 1 1 | 25 51 | (+) 9925 | 0.006647 |
| 5 2 1 3 | 25 12 1 1 | 25 51 | (-) 9925 | 0.008077 |
| 5 2 1 3 | 12 12 2 1 | 40 51 | (-) 9940 | -0.009789 |
| 7 2 3 3 | 10 4 1 1 | 109 43 | (-) 8425 | 0.009788 |
| 1 2 5 3 | 10 4 1 1 | 124 43 | (-) 8440 | -0.008077 |
| 5 7 1 6 | 11 2 3 1 | 67 72 | (-) 14125 | 0.007999 |
| 5 7 1 6 | 26 2 3 1 | 82 72 | (-) 14140 | -0.008000 |
| 3 7 7 6 | 10 15 1 1 | 193 85 | (-) 16825 | -0.014734 |
| 5 6 1 7 | 10 1 1 1 | 10 86 | (-) 16840 | 0.011656 |
| 5 6 1 7 | 28 1 2 1 | 56 86 | (+) 16886 | 0.015823 |
| 5 6 1 7 | 1 1 3 1 | 57 86 | (+) 16887 | 0.008170 |
| 5 6 1 7 | 2 1 3 1 | 58 86 | (+) 16888 | 0.005105 |
| 5 6 1 7 | 12 2 1 1 | 12 87 | (+) 17040 | -0.007000 |
| 5 6 1 7 | 12 2 1 1 | 12 87 | (-) 17040 | -0.007049 |
| 5 6 1 7 | 11 9 1 1 | 11 94 | (+) 18425 | -0.008430 |
| 5 6 1 7 | 11 9 1 1 | 11 94 | (-) 18425 | -0.008523 |
| 5 6 1 7 | 26 9 1 1 | 26 94 | (+) 18440 | 0.008201 |
| 5 6 1 7 | 26 9 1 1 | 26 94 | (-) 18440 | 0.009738 |
| 6 6 2 7 | 11 1 1 1 | 95 86 | (-) 16925 | -0.009738 |
| 7 6 3 7 | 11 1 1 1 | 110 86 | (+) 16940 | 0.008431 |
| 7 6 3 7 | 11 1 1 1 | 110 86 | (-) 16940 | 0.008524 |
| 7 6 3 7 | 10 8 1 1 | 109 93 | (-) 18325 | -0.011655 |
| 7 6 3 7 | 12 9 1 1 | 111 94 | (+) 18525 | 0.007000 |
| 7 6 3 7 | 12 9 1 1 | 111 94 | (-) 18525 | 0.007049 |
| 1 6 5 7 | 10 8 1 1 | 124 93 | (-) 18340 | 0.014734 |
| 1 6 5 7 | 12 9 1 1 | 126 94 | (-) 18540 | -0.008707 |
| 3 6 7 7 | 12 1 1 1 | 195 86 | (-) 17025 | 0.008707 |
| 6 4 1 2 | 1 1 2 1 | 16 46 | (+) 26386 | -0.007023 |
| 6 4 1 2 | 1 1 3 1 | 31 46 | (+) 26401 | 0.020844 |
| 6 4 1 2 | 1 2 3 1 | 31 47 | (+) 26547 | 0.021813 |
| 6 4 1 2 | 1 5 3 1 | 31 50 | (+) 26985 | -0.005610 |
| 6 7 1 5 | 2 2 3 2 | 32 97 | (-) 33848 | -0.005320 |
| 5 7 2 5 | 9 2 1 2 | 54 97 | (+) 33870 | 0.007297 |
| 1 7 6 5 | 10 2 1 2 | 121 97 | (+) 33937 | 0.004887 |
| 7 1 1 2 | 1 9 2 1 | 16 54 | (+) 48870 | 0.007023 |
| 7 1 1 2 | 1 9 3 1 | 31 54 | (+) 48885 | -0.020844 |
| 7 1 1 2 | 1 10 3 1 | 31 55 | (+) 49031 | -0.021814 |
| 7 1 1 2 | 1 13 3 1 | 31 58 | (+) 49469 | 0.005610 |
| 7 6 1 5 | 2 2 3 2 | 32 97 | (-) 55164 | 0.005320 |
| 8 6 2 5 | 1 2 1 2 | 46 97 | (+) 55178 | -0.007297 |
| 4 6 6 5 | 2 2 1 2 | 113 97 | (+) 55245 | -0.004887 |
| 4 1 5 1 | 3 24 2 3 | 65 78 | (+) 70197 | 0.006647 |
| 8 5 1 5 | 2 28 3 1 | 18 139 | (-) 76250 | -0.005702 |
| 7 5 2 5 | 6 1 1 2 | 30 140 | (-) 76362 | -0.007579 |
| 7 5 2 5 | 8 1 1 2 | 32 140 | (-) 76364 | -0.005278 |
| 6 5 3 5 | 6 28 1 1 | 45 139 | (+) 76277 | 0.006951 |
| 6 5 3 5 | 6 28 1 1 | 45 139 | (-) 76277 | -0.009594 |
| 6 5 3 5 | 7 28 1 1 | 46 139 | (+) 76278 | 0.007516 |
| 6 5 3 5 | 7 28 1 1 | 46 139 | (-) 76278 | -0.007882 |
| 6 5 3 5 | 10 28 1 1 | 49 139 | (+) 76281 | 0.004880 |
| 6 5 3 5 | 10 28 1 1 | 49 139 | (-) 76281 | -0.005801 |
| 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | -0.017328 |
| 4 5 5 5 | 5 1 1 2 | 59 140 | (-) 76391 | -0.007400 |
| 3 5 6 5 | 2 28 1 1 | 72 139 | (-) 76304 | 0.017523 |
| 3 5 6 5 | 3 28 1 1 | 73 139 | (+) 76305 | 0.008201 |
| 3 5 6 5 | 4 28 1 1 | 74 139 | (-) 76306 | -0.007742 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | (+) 76405 | 0.015822 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | -0.015868 |
| 3 5 6 5 | 4 1 1 2 | 74 140 | (+) 76406 | 0.008170 |
| 3 5 6 5 | 4 1 1 2 | 74 140 | (-) 76406 | -0.006310 |
| 3 5 6 5 | 5 1 1 2 | 75 140 | (+) 76407 | 0.005104 |
| 3 5 6 5 | 11 4 1 2 | 81 143 | (+) 76713 | -0.009096 |
| 2 5 7 5 | 2 28 1 1 | 87 139 | (-) 76319 | 0.014445 |
| 2 5 7 5 | 4 28 1 1 | 89 139 | (-) 76321 | -0.007095 |
| 8 6 1 6 | 1 2 1 1 | 1 169 | (+) 79233 | -0.007516 |
| 8 6 1 6 | 1 2 1 1 | 1 169 | (-) 79233 | 0.007882 |
| 8 6 1 6 | 4 2 1 1 | 4 169 | (+) 79236 | -0.004880 |
| 8 6 1 6 | 4 2 1 1 | 4 169 | (-) 79236 | 0.005801 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | 0.015869 |
| 8 6 1 6 | 6 3 2 1 | 14 170 | (-) 79346 | 0.006310 |
| 8 6 1 6 | 5 6 3 1 | 21 173 | (+) 79653 | 0.009096 |
| 7 6 2 6 | 3 2 1 1 | 27 169 | (-) 79259 | -0.014445 |
| 7 6 2 6 | 5 2 1 1 | 29 169 | (-) 79261 | 0.007095 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | 0.017329 |
| 7 6 2 6 | 5 3 1 1 | 29 170 | (-) 79361 | 0.007400 |
| 6 6 3 6 | 3 2 1 1 | 42 169 | (-) 79274 | -0.017524 |
| 6 6 3 6 | 5 2 1 1 | 44 169 | (-) 79276 | 0.007742 |
| 3 6 6 6 | 3 1 1 1 | 73 168 | (-) 79205 | 0.005702 |
| 3 6 6 6 | 15 2 1 1 | 85 169 | (-) 79317 | 0.007580 |
| 2 6 7 6 | 15 1 1 1 | 100 168 | (+) 79232 | -0.006951 |
| 2 6 7 6 | 15 1 1 1 | 100 168 | (-) 79232 | 0.009594 |
| 2 6 7 6 | 2 2 1 1 | 87 169 | (-) 79319 | 0.005278 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9947
Printed all single excitations greater than 0.198511
Printed all double excitations greater than 0.004872
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.4963 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8522 %
Double Excitation Contribution (+/-): 0.7563 % / 1.3915 %
||T1||/||T2|| : 6.7498
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 | 40 | | 0.696405 |
| 7 2 | 1 1 | 25 | | 0.696323 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 1 6 2 1 | 29 30 | (+) 5771 | 0.029609 |
| 5 3 1 2 | 1 6 2 1 | 29 30 | (-) 5771 | 0.032363 |
| 5 3 1 2 | 16 6 2 1 | 44 30 | (+) 5786 | 0.029612 |
| 5 3 1 2 | 16 6 2 1 | 44 30 | (-) 5786 | 0.032367 |
| 1 3 5 2 | 13 5 1 1 | 127 29 | (+) 5671 | 0.029500 |
| 1 3 5 2 | 13 5 1 1 | 127 29 | (-) 5671 | 0.031628 |
| 1 3 5 2 | 1 5 2 1 | 142 29 | (+) 5686 | 0.029505 |
| 1 3 5 2 | 1 5 2 1 | 142 29 | (-) 5686 | 0.031633 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.197841
Printed all double excitations greater than 0.029311
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 197
Number of t2 amplitudes : 92228
Total number of amplitudes in ccsd : 92425
Iter. 1: Coupled cluster RSTAR energy : -199.3607356043193306
Iter. 1: Coupled cluster CCSD energy : -199.3517398350732037
Iter. 2: Coupled cluster CCSD energy : -199.3583222866797087
Iter. 3: Coupled cluster CCSD energy : -199.3592152813680514
Iter. 4: Coupled cluster CCSD energy : -199.3592261673831558
Iter. 5: Coupled cluster CCSD energy : -199.3592479906977815
Iter. 6: Coupled cluster CCSD energy : -199.3592414147144893
Iter. 7: Coupled cluster CCSD energy : -199.3592401752691785
Iter. 8: Coupled cluster CCSD energy : -199.3592399100681405
Iter. 9: Coupled cluster CCSD energy : -199.3592398074399057
Iter. 10: Coupled cluster CCSD energy : -199.3592397961391498
Iter. 11: Coupled cluster CCSD energy : -199.3592397842535036
Iter. 12: Coupled cluster CCSD energy : -199.3592397833079417
CCSD energy converged to within 0.10D-07 is -199.359239783308
Final 2-norm of the CC vector function: 4.35733847D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.7363054449
Total RSTAR energy: -199.3607356043
Total CCSD energy: -199.3592397833
+--------------------------------------------+
! 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: 92425
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 0.8709812750 23.7006061128
2 0.9143086831 24.8796048628
3 0.9331507673 25.3923240537
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.488258508341602
@@ 1 2 -198.444931100190274
@@ 1 3 -198.426089016050071
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.7006 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8672 %
Double Excitation Contribution : 6.1328 %
||T1||/||T2|| : 3.9122
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 168 | | 0.669321 |
| 7 7 | 1 1 | 183 | | -0.669321 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | 0.074087 |
| 5 5 6 6 | 2 1 1 1 | 112 111 | 25830 | 0.083870 |
| 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | -0.074087 |
| 5 5 7 7 | 2 1 1 1 | 120 119 | 37493 | -0.083870 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9597
Printed all single excitations greater than 0.193770
Printed all double excitations greater than 0.049529
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.8796 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.3159 %
Double Excitation Contribution : 22.6841 %
||T1||/||T2|| : 1.8462
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 | | -0.303516 |
| 6 6 | 1 1 | 168 | | 0.554469 |
| 7 7 | 1 1 | 183 | | 0.554469 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | 0.205917 |
| 5 5 6 6 | 2 1 1 1 | 112 111 | 25830 | 0.200470 |
| 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | 0.205917 |
| 5 5 7 7 | 2 1 1 1 | 120 119 | 37493 | 0.200470 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9339
Printed all single excitations greater than 0.175859
Printed all double excitations greater than 0.095256
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.3923 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.6866 %
Double Excitation Contribution : 90.3134 %
||T1||/||T2|| : 0.3275
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | -0.146242 |
| 3 3 | 1 1 | 97 | | 0.146242 |
| 6 6 | 1 1 | 168 | | 0.163713 |
| 7 7 | 1 1 | 183 | | -0.163713 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | -0.462138 |
| 5 5 6 6 | 2 1 1 1 | 112 111 | 25830 | -0.418294 |
| 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | 0.462138 |
| 5 5 7 7 | 2 1 1 1 | 120 119 | 37493 | 0.418294 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9346
Printed all single excitations greater than 0.062246
Printed all double excitations greater than 0.190067
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 184653
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 0.8251323124 22.4529923772
2 0.8568905275 23.3171773703
3 0.9246850010 25.1619588348
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.534107470893531
@@ 1 2 -198.502349255786612
@@ 1 3 -198.434554782330110
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.4530 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0756 %
Double Excitation Contribution (+/-): 0.3918 % / 0.5326 %
||T1||/||T2|| : 10.3526
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 | | 0.218346 |
| 2 2 | 1 1 | 82 | | -0.255605 |
| 3 3 | 1 1 | 97 | | -0.255605 |
| 6 6 | 1 1 | 168 | | 0.625393 |
| 7 7 | 1 1 | 183 | | 0.625393 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 183 168 | (+) 16821 | -0.023443 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.199073
Printed all double excitations greater than 0.019229
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.3172 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8948 %
Double Excitation Contribution (+/-): 0.2935 % / 0.8117 %
||T1||/||T2|| : 9.4595
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.205492 |
| 3 3 | 1 1 | 97 | | -0.205492 |
| 6 6 | 1 1 | 168 | | -0.669742 |
| 7 7 | 1 1 | 183 | | 0.669742 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 183 168 | (-) 16821 | 0.029959 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.198892
Printed all double excitations greater than 0.021026
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.1620 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8610 %
Double Excitation Contribution (+/-): 0.3097 % / 0.8293 %
||T1||/||T2|| : 9.3163
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 | | 0.947987 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 140 55 | (+) 9785 | -0.023928 |
| 6 1 6 1 | 1 1 1 3 | 168 55 | (-) 14083 | -0.021706 |
| 7 1 7 1 | 1 1 1 3 | 183 55 | (-) 16708 | -0.021706 |
| 1 5 5 1 | 1 1 2 3 | 142 57 | (-) 56083 | -0.022709 |
| 1 5 5 1 | 1 2 2 3 | 142 58 | (-) 56084 | -0.026300 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9494
Printed all single excitations greater than 0.198858
Printed all double excitations greater than 0.021345
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 87016
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 0.3632782907 9.8853051444
2 0.7227359682 19.6666461130
3 0.8997707225 24.4840068306
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.995961492569393
@@ 2 2 -198.636503815110075
@@ 2 3 -198.459469060814683
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8853 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4940 %
Double Excitation Contribution : 3.5060 %
||T1||/||T2|| : 5.2462
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 111 | | 0.891091 |
| 5 6 | 2 1 | 112 | | 0.403594 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 3 3 | 33 62 | 52301 | -0.038152 |
| 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | 0.066534 |
| 5 5 2 1 | 17 6 1 3 | 62 62 | 52330 | 0.062805 |
| 1 5 6 1 | 2 7 1 3 | 113 63 | 52527 | 0.037523 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.196463
Printed all double excitations greater than 0.037448
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.6666 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7256 %
Double Excitation Contribution : 4.2744 %
||T1||/||T2|| : 4.7324
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 111 | | -0.389166 |
| 5 6 | 2 1 | 112 | | 0.882790 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | 0.056242 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | 21853 | 0.044050 |
| 1 5 6 1 | 2 7 1 3 | 113 63 | 52527 | 0.044615 |
| 1 5 6 1 | 3 7 1 3 | 114 63 | 52528 | 0.062858 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.195679
Printed all double excitations greater than 0.041349
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.4840 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1095 %
Double Excitation Contribution : 5.8905 %
||T1||/||T2|| : 3.9971
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 | | 0.952132 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 11 8 3 3 | 41 62 | 8947 | 0.050252 |
| 1 1 6 5 | 24 10 1 2 | 135 151 | 65397 | 0.105071 |
| 1 1 6 5 | 25 10 1 2 | 136 151 | 65398 | 0.098241 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.194020
Printed all double excitations greater than 0.048541
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 173886
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 0.3051998872 8.3049113923
2 0.7061683579 19.2158185030
3 0.8780615959 23.8932714468
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.054039896075722
@@ 2 2 -198.653071425435797
@@ 2 3 -198.481178187380607
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3049 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9727 %
Double Excitation Contribution (+/-): 0.2200 % / 0.8072 %
||T1||/||T2|| : 9.8156
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 111 | | 0.885980 |
| 5 6 | 2 1 | 112 | | 0.441780 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 7 2 3 | 27 63 | (-) 52441 | -0.022407 |
| 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | -0.027495 |
| 5 5 2 1 | 17 6 1 3 | 62 62 | (-) 52330 | -0.029285 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.198970
Printed all double excitations greater than 0.020271
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.2158 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6303 %
Double Excitation Contribution (+/-): 0.3692 % / 1.0005 %
||T1||/||T2|| : 8.4859
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 111 | | -0.423652 |
| 5 6 | 2 1 | 112 | | 0.868909 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 2 7 1 3 | 113 63 | (+) 52527 | 0.031427 |
| 1 5 6 1 | 2 7 1 3 | 113 63 | (-) 52527 | -0.026735 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.198626
Printed all double excitations greater than 0.023407
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.8933 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0141 %
Double Excitation Contribution (+/-): 0.5673 % / 1.4186 %
||T1||/||T2|| : 7.0253
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 | | 0.944535 |
| 1 2 | 2 1 | 47 | | -0.199576 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 7 12 2 2 | 22 151 | (+) 21922 | -0.036476 |
| 5 5 6 5 | 7 10 1 2 | 117 149 | (+) 21725 | -0.037273 |
| 1 1 6 5 | 24 10 1 2 | 135 151 | (-) 65397 | -0.053292 |
| 1 1 6 5 | 25 10 1 2 | 136 151 | (-) 65398 | -0.050096 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.198004
Printed all double excitations greater than 0.028184
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 87016
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 0.3632782907 9.8853051444
2 0.7227359682 19.6666461130
3 0.8997707225 24.4840068306
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.995961492569393
@@ 3 2 -198.636503815110103
@@ 3 3 -198.459469060814683
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8853 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4940 %
Double Excitation Contribution : 3.5060 %
||T1||/||T2|| : 5.2462
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 119 | | 0.891091 |
| 5 7 | 2 1 | 120 | | 0.403594 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 17 1 3 | 11 73 | 53885 | -0.038152 |
| 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | 0.066534 |
| 7 5 1 1 | 10 17 3 3 | 40 73 | 53914 | 0.062805 |
| 3 5 5 1 | 10 18 1 3 | 91 74 | 54111 | 0.037523 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.196463
Printed all double excitations greater than 0.037448
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.6666 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7256 %
Double Excitation Contribution : 4.2744 %
||T1||/||T2|| : 4.7324
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 119 | | -0.389166 |
| 5 7 | 2 1 | 120 | | 0.882790 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 1 22 1 2 | 54 161 | 23414 | 0.044050 |
| 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | 0.056242 |
| 3 5 5 1 | 10 18 1 3 | 91 74 | 54111 | 0.044615 |
| 3 5 5 1 | 11 18 1 3 | 92 74 | 54112 | 0.062858 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.195679
Printed all double excitations greater than 0.041349
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.4840 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1095 %
Double Excitation Contribution : 5.8905 %
||T1||/||T2|| : 3.9971
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 | | 0.952132 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 19 2 3 | 26 73 | 10538 | 0.050252 |
| 4 1 6 5 | 2 21 1 2 | 113 162 | 66981 | 0.105071 |
| 4 1 6 5 | 3 21 1 2 | 114 162 | 66982 | 0.098241 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.194020
Printed all double excitations greater than 0.048541
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 173886
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 0.3051998872 8.3049113923
2 0.7061683579 19.2158185030
3 0.8780615959 23.8932714468
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.054039896075750
@@ 3 2 -198.653071425435797
@@ 3 3 -198.481178187380635
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3049 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9727 %
Double Excitation Contribution (+/-): 0.2200 % / 0.8072 %
||T1||/||T2|| : 9.8156
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 119 | | 0.885980 |
| 5 7 | 2 1 | 120 | | 0.441780 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | -0.027495 |
| 7 5 1 1 | 10 17 3 3 | 40 73 | (-) 53914 | -0.029285 |
| 7 5 1 1 | 5 18 2 3 | 20 74 | (-) 54040 | -0.022407 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.198970
Printed all double excitations greater than 0.020271
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.2158 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6303 %
Double Excitation Contribution (+/-): 0.3692 % / 1.0005 %
||T1||/||T2|| : 8.4859
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 119 | | -0.423652 |
| 5 7 | 2 1 | 120 | | 0.868909 |
+-----------------------------------------------------------------------------+
| 3 5 5 1 | 10 18 1 3 | 91 74 | (+) 54111 | 0.031427 |
| 3 5 5 1 | 10 18 1 3 | 91 74 | (-) 54111 | -0.026735 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.198626
Printed all double excitations greater than 0.023407
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.8933 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0141 %
Double Excitation Contribution (+/-): 0.5673 % / 1.4186 %
||T1||/||T2|| : 7.0253
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 | | 0.944535 |
| 1 3 | 2 1 | 55 | | -0.199576 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 7 21 1 2 | 87 160 | (+) 23301 | -0.037273 |
| 5 5 7 5 | 20 22 1 2 | 138 161 | (+) 23498 | -0.036476 |
| 4 1 6 5 | 2 21 1 2 | 113 162 | (-) 66981 | -0.053292 |
| 4 1 6 5 | 3 21 1 2 | 114 162 | (-) 66982 | -0.050096 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.198004
Printed all double excitations greater than 0.028184
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 82232
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 0.8709812346 23.7006050155
2 0.8741781646 23.7875979053
3 0.9331514036 25.3923413696
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.488258548665954
@@ 4 2 -198.485061618691049
@@ 4 3 -198.426088379700531
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.7006 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3569 %
Double Excitation Contribution : 7.6431 %
||T1||/||T2|| : 3.4762
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 86 | | 0.663915 |
| 7 6 | 1 1 | 71 | | 0.663915 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | 0.146976 |
| 8 5 6 6 | 2 9 1 1 | 112 119 | 17340 | 0.083193 |
| 8 5 6 6 | 1 10 1 1 | 111 120 | 17485 | 0.083193 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9576
Printed all single excitations greater than 0.192205
Printed all double excitations greater than 0.055292
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.7876 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4616 %
Double Excitation Contribution : 3.5384 %
||T1||/||T2|| : 5.2212
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 86 | | -0.674962 |
| 7 6 | 1 1 | 71 | | 0.674962 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 21 2 2 | 9 49 | 67141 | 0.038186 |
| 8 5 1 1 | 2 21 2 2 | 10 49 | 67142 | 0.041403 |
| 3 5 6 1 | 9 22 1 3 | 79 78 | 70111 | -0.038186 |
| 3 5 6 1 | 10 22 1 3 | 80 78 | 70112 | -0.041403 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9579
Printed all single excitations greater than 0.196430
Printed all double excitations greater than 0.037621
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.3923 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.5220 %
Double Excitation Contribution : 93.4780 %
||T1||/||T2|| : 0.2641
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 | | -0.119996 |
| 3 2 | 1 1 | 25 | | -0.119996 |
| 6 7 | 1 1 | 86 | | 0.134338 |
| 7 6 | 1 1 | 71 | | 0.134338 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | -0.758421 |
| 8 5 6 6 | 2 9 1 1 | 112 119 | 17340 | -0.343235 |
| 8 5 6 6 | 1 10 1 1 | 111 120 | 17485 | -0.343235 |
| 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | 0.261793 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.051077
Printed all double excitations greater than 0.193368
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 164364
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 0.8568910980 23.3171928939
2 0.8693344295 23.6557931680
3 0.9097318161 24.7550619759
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.502348685304838
@@ 4 2 -198.489905353811025
@@ 4 3 -198.449507967207609
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.3172 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8948 %
Double Excitation Contribution (+/-): 0.2934 % / 0.8118 %
||T1||/||T2|| : 9.4593
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 | | -0.205490 |
| 3 2 | 1 1 | 25 | | -0.205490 |
| 6 7 | 1 1 | 86 | | 0.669743 |
| 7 6 | 1 1 | 71 | | 0.669743 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 2 3 | 96 32 | (-) 4622 | 0.005309 |
| 7 1 5 2 | 1 1 2 1 | 96 46 | (-) 6666 | 0.004732 |
| 7 1 5 2 | 1 9 2 1 | 96 54 | (+) 7834 | 0.004260 |
| 7 1 5 2 | 1 11 2 1 | 96 56 | (-) 8126 | -0.004361 |
| 3 6 1 5 | 2 1 3 2 | 32 96 | (-) 13902 | -0.005309 |
| 4 6 2 5 | 1 1 1 2 | 46 96 | (+) 13916 | 0.004260 |
| 4 6 2 5 | 3 1 1 2 | 48 96 | (-) 13918 | -0.004361 |
| 1 6 3 5 | 20 1 1 2 | 73 96 | (-) 13943 | -0.004732 |
| 8 6 6 5 | 1 1 1 2 | 111 96 | (-) 13981 | 0.005188 |
| 5 6 7 5 | 21 1 1 2 | 139 96 | (-) 14009 | -0.004934 |
| 7 5 5 6 | 1 1 2 1 | 96 111 | (-) 16156 | 0.004934 |
| 7 5 5 6 | 1 9 2 1 | 96 119 | (-) 17324 | -0.005188 |
| 4 1 1 1 | 2 22 2 2 | 10 49 | (-) 26126 | 0.004265 |
| 4 1 1 1 | 8 25 1 2 | 8 52 | (+) 26424 | -0.005546 |
| 4 1 1 1 | 5 27 1 2 | 5 54 | (+) 26621 | 0.004448 |
| 2 1 3 1 | 9 27 1 3 | 48 81 | (+) 29364 | -0.005546 |
| 7 1 6 1 | 10 24 1 3 | 80 78 | (-) 29096 | 0.004265 |
| 2 2 3 2 | 6 2 1 1 | 45 83 | (+) 29561 | 0.004448 |
| 4 5 1 5 | 2 28 3 1 | 18 139 | (-) 35134 | 0.005747 |
| 3 5 2 5 | 6 1 1 2 | 30 140 | (+) 35246 | -0.005179 |
| 3 5 2 5 | 6 1 1 2 | 30 140 | (-) 35246 | 0.010890 |
| 3 5 2 5 | 8 1 1 2 | 32 140 | (-) 35248 | 0.005667 |
| 2 5 3 5 | 6 28 1 1 | 45 139 | (+) 35161 | -0.006730 |
| 2 5 3 5 | 6 28 1 1 | 45 139 | (-) 35161 | 0.010149 |
| 2 5 3 5 | 7 28 1 1 | 46 139 | (+) 35162 | -0.006546 |
| 2 5 3 5 | 7 28 1 1 | 46 139 | (-) 35162 | 0.008239 |
| 2 5 3 5 | 10 28 1 1 | 49 139 | (+) 35165 | -0.004713 |
| 2 5 3 5 | 10 28 1 1 | 49 139 | (-) 35165 | 0.006214 |
| 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | 0.016236 |
| 8 5 5 5 | 5 1 1 2 | 59 140 | (-) 35275 | 0.008212 |
| 7 5 6 5 | 2 28 1 1 | 72 139 | (+) 35188 | 0.004801 |
| 7 5 6 5 | 2 28 1 1 | 72 139 | (-) 35188 | -0.015462 |
| 7 5 6 5 | 3 28 1 1 | 73 139 | (+) 35189 | -0.007119 |
| 7 5 6 5 | 4 28 1 1 | 74 139 | (-) 35190 | 0.007991 |
| 7 5 6 5 | 3 1 1 2 | 73 140 | (-) 35289 | 0.013727 |
| 7 5 6 5 | 4 1 1 2 | 74 140 | (+) 35290 | -0.006689 |
| 7 5 6 5 | 4 1 1 2 | 74 140 | (-) 35290 | 0.006953 |
| 6 5 7 5 | 2 28 1 1 | 87 139 | (+) 35203 | 0.010221 |
| 6 5 7 5 | 2 28 1 1 | 87 139 | (-) 35203 | -0.013466 |
| 6 5 7 5 | 4 28 1 1 | 89 139 | (+) 35205 | -0.006402 |
| 6 5 7 5 | 4 28 1 1 | 89 139 | (-) 35205 | 0.006693 |
| 4 6 1 6 | 1 2 1 1 | 1 169 | (+) 38117 | -0.006546 |
| 4 6 1 6 | 1 2 1 1 | 1 169 | (-) 38117 | 0.008239 |
| 4 6 1 6 | 4 2 1 1 | 4 169 | (+) 38120 | -0.004713 |
| 4 6 1 6 | 4 2 1 1 | 4 169 | (-) 38120 | 0.006214 |
| 4 6 1 6 | 5 3 2 1 | 13 170 | (-) 38229 | 0.013727 |
| 4 6 1 6 | 6 3 2 1 | 14 170 | (-) 38230 | 0.006953 |
| 4 6 1 6 | 2 5 2 1 | 10 172 | (+) 38426 | 0.006689 |
| 3 6 2 6 | 3 2 1 1 | 27 169 | (+) 38143 | 0.010221 |
| 3 6 2 6 | 3 2 1 1 | 27 169 | (-) 38143 | -0.013466 |
| 3 6 2 6 | 5 2 1 1 | 29 169 | (+) 38145 | -0.006402 |
| 3 6 2 6 | 5 2 1 1 | 29 169 | (-) 38145 | 0.006693 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | 0.016236 |
| 3 6 2 6 | 5 3 1 1 | 29 170 | (-) 38245 | 0.008212 |
| 2 6 3 6 | 3 2 1 1 | 42 169 | (+) 38158 | 0.004801 |
| 2 6 3 6 | 3 2 1 1 | 42 169 | (-) 38158 | -0.015462 |
| 2 6 3 6 | 4 2 1 1 | 43 169 | (+) 38159 | -0.007119 |
| 2 6 3 6 | 5 2 1 1 | 44 169 | (-) 38160 | 0.007991 |
| 7 6 6 6 | 3 1 1 1 | 73 168 | (-) 38089 | 0.005747 |
| 7 6 6 6 | 15 2 1 1 | 85 169 | (+) 38201 | -0.005179 |
| 7 6 6 6 | 15 2 1 1 | 85 169 | (-) 38201 | 0.010890 |
| 6 6 7 6 | 15 1 1 1 | 100 168 | (+) 38116 | -0.006730 |
| 6 6 7 6 | 15 1 1 1 | 100 168 | (-) 38116 | 0.010149 |
| 6 6 7 6 | 2 2 1 1 | 87 169 | (-) 38203 | 0.005667 |
| 8 5 1 1 | 1 21 2 2 | 9 49 | (+) 67141 | 0.015941 |
| 8 5 1 1 | 1 21 2 2 | 9 49 | (-) 67141 | -0.018331 |
| 8 5 1 1 | 2 21 2 2 | 10 49 | (+) 67142 | 0.016321 |
| 8 5 1 1 | 2 21 2 2 | 10 49 | (-) 67142 | -0.020263 |
| 8 5 1 1 | 5 21 2 2 | 13 49 | (+) 67145 | -0.004550 |
| 8 5 1 1 | 5 21 2 2 | 13 49 | (-) 67145 | 0.006302 |
| 8 5 1 1 | 5 22 3 2 | 21 50 | (-) 67253 | -0.010351 |
| 8 5 1 1 | 6 22 3 2 | 22 50 | (-) 67254 | -0.007311 |
| 8 5 1 1 | 7 22 3 2 | 23 50 | (-) 67255 | 0.007610 |
| 8 5 1 1 | 6 23 3 3 | 22 79 | (-) 70154 | 0.006125 |
| 8 5 1 1 | 7 23 3 3 | 23 79 | (-) 70155 | 0.004209 |
| 8 5 1 1 | 6 24 1 3 | 6 80 | (-) 70238 | -0.010351 |
| 8 5 1 1 | 7 24 1 3 | 7 80 | (-) 70239 | -0.007311 |
| 8 5 1 1 | 8 24 1 3 | 8 80 | (-) 70240 | 0.007610 |
| 7 5 2 1 | 13 21 1 2 | 37 49 | (-) 67169 | 0.006125 |
| 7 5 2 1 | 14 21 1 2 | 38 49 | (-) 67170 | 0.004209 |
| 7 5 2 1 | 12 22 1 2 | 36 50 | (-) 67268 | -0.007323 |
| 7 5 2 1 | 13 22 1 2 | 37 50 | (-) 67269 | -0.005685 |
| 7 5 2 1 | 14 22 1 2 | 38 50 | (-) 67270 | 0.005611 |
| 6 5 3 1 | 12 22 1 3 | 51 78 | (-) 70083 | 0.007787 |
| 6 5 3 1 | 13 22 1 3 | 52 78 | (-) 70084 | 0.004296 |
| 4 5 5 1 | 2 23 2 3 | 64 79 | (-) 70196 | 0.005742 |
| 3 5 6 1 | 11 20 1 2 | 81 48 | (-) 67113 | 0.007787 |
| 3 5 6 1 | 12 20 1 2 | 82 48 | (-) 67114 | 0.004296 |
| 3 5 6 1 | 9 22 1 3 | 79 78 | (+) 70111 | 0.015941 |
| 3 5 6 1 | 9 22 1 3 | 79 78 | (-) 70111 | -0.018331 |
| 3 5 6 1 | 10 22 1 3 | 80 78 | (+) 70112 | 0.016321 |
| 3 5 6 1 | 10 22 1 3 | 80 78 | (-) 70112 | -0.020263 |
| 3 5 6 1 | 13 22 1 3 | 83 78 | (+) 70115 | -0.004550 |
| 3 5 6 1 | 13 22 1 3 | 83 78 | (-) 70115 | 0.006302 |
| 2 5 7 1 | 9 21 1 2 | 94 49 | (-) 67226 | 0.005742 |
| 2 5 7 1 | 6 23 1 3 | 91 79 | (-) 70223 | -0.007323 |
| 2 5 7 1 | 7 23 1 3 | 92 79 | (-) 70224 | -0.005685 |
| 2 5 7 1 | 8 23 1 3 | 93 79 | (-) 70225 | 0.005611 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9947
Printed all single excitations greater than 0.198892
Printed all double excitations greater than 0.004205
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.6558 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9039 %
Double Excitation Contribution (+/-): 0.3212 % / 3.7750 %
||T1||/||T2|| : 4.8387
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 86 | | -0.675660 |
| 7 6 | 1 1 | 71 | | 0.675660 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | 0.130272 |
| 8 5 6 6 | 2 9 1 1 | 112 119 | (-) 17340 | 0.067735 |
| 8 5 6 6 | 1 10 1 1 | 111 120 | (-) 17485 | 0.067735 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.195861
Printed all double excitations greater than 0.040478
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.7551 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 40.1449 %
Double Excitation Contribution (+/-): 0.4133 % / 59.4418 %
||T1||/||T2|| : 0.8190
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 | | 0.190318 |
| 3 2 | 1 1 | 25 | | -0.190318 |
| 6 7 | 1 1 | 86 | | -0.404732 |
| 7 6 | 1 1 | 71 | | 0.404732 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | -0.616328 |
| 8 5 6 6 | 2 9 1 1 | 112 119 | (-) 17340 | -0.274433 |
| 8 5 6 6 | 1 10 1 1 | 111 120 | (-) 17485 | -0.274433 |
| 8 5 2 2 | 1 9 1 1 | 46 54 | (-) 48800 | 0.178899 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.126720
Printed all double excitations greater than 0.154732
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 91836
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 0.7062475124 19.2179724067
2 0.7310718769 19.8934777277
3 0.8343861856 22.7048030768
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.652992270927143
@@ 5 2 -198.628167906397664
@@ 5 3 -198.524853597674024
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.2180 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1583 %
Double Excitation Contribution : 3.8417 %
||T1||/||T2|| : 5.0030
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | -0.511662 |
| 3 7 | 1 1 | 184 | | -0.511662 |
| 5 1 | 1 3 | 57 | | 0.608470 |
| 5 1 | 2 3 | 58 | | 0.223438 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 28 3 3 3 | 84 57 | 11172 | 0.041711 |
| 5 1 1 1 | 25 4 1 3 | 25 58 | 11311 | -0.041070 |
| 5 1 1 1 | 12 4 2 3 | 40 58 | 11326 | -0.041070 |
| 5 1 1 1 | 27 4 3 3 | 83 58 | 11369 | 0.047419 |
| 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.041538 |
| 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | -0.041538 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.196121
Printed all double excitations greater than 0.039200
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.8935 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1967 %
Double Excitation Contribution : 3.8033 %
||T1||/||T2|| : 5.0292
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | -0.690256 |
| 3 7 | 1 1 | 184 | | 0.690256 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 26 3 1 3 | 26 57 | 11114 | -0.041619 |
| 5 1 1 1 | 13 3 2 3 | 41 57 | 11129 | 0.041619 |
| 5 1 1 1 | 25 4 1 3 | 25 58 | 11311 | -0.044219 |
| 5 1 1 1 | 12 4 2 3 | 40 58 | 11326 | 0.044219 |
| 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.057834 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | 0.039284 |
| 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | 0.057834 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | -0.039284 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.196160
Printed all double excitations greater than 0.039004
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.7048 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8432 %
Double Excitation Contribution : 4.1568 %
||T1||/||T2|| : 4.8018
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | 0.451483 |
| 3 7 | 1 1 | 184 | | 0.451483 |
| 5 1 | 1 3 | 57 | | 0.713058 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 26 3 1 3 | 26 57 | 11114 | 0.043966 |
| 5 1 1 1 | 13 3 2 3 | 41 57 | 11129 | 0.043966 |
| 5 1 1 1 | 28 3 3 3 | 84 57 | 11172 | 0.049739 |
| 5 1 1 1 | 27 4 3 3 | 83 58 | 11369 | 0.063160 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.195799
Printed all double excitations greater than 0.040776
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 183474
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 0.5742207465 15.6253413548
2 0.6952004865 18.9173675399
3 0.7177807938 19.5318089588
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.785019036789890
@@ 5 2 -198.664039296851143
@@ 5 3 -198.641458989501530
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6253 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3148 %
Double Excitation Contribution (+/-): 0.1489 % / 0.5363 %
||T1||/||T2|| : 12.0388
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 | | 0.866275 |
| 5 1 | 2 3 | 58 | | 0.476307 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 5571 | 0.005339 |
| 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 5572 | -0.007633 |
| 5 1 1 1 | 2 2 2 2 | 30 29 | (-) 5574 | -0.008352 |
| 5 1 1 1 | 3 2 2 2 | 31 29 | (-) 5575 | -0.003668 |
| 5 1 1 1 | 9 2 2 2 | 37 29 | (-) 5581 | 0.003629 |
| 5 1 1 1 | 27 2 2 2 | 55 29 | (-) 5599 | -0.005678 |
| 5 1 1 1 | 1 2 3 2 | 57 29 | (-) 5601 | -0.003381 |
| 5 1 1 1 | 14 2 3 2 | 70 29 | (-) 5614 | -0.005678 |
| 5 1 1 1 | 16 2 3 2 | 72 29 | (-) 5616 | -0.003381 |
| 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 5768 | 0.004423 |
| 5 1 1 1 | 27 3 1 2 | 27 30 | (-) 5769 | -0.004777 |
| 5 1 1 1 | 1 3 2 2 | 29 30 | (-) 5771 | -0.006026 |
| 5 1 1 1 | 2 3 1 3 | 2 57 | (-) 11090 | -0.004206 |
| 5 1 1 1 | 4 3 1 3 | 4 57 | (-) 11092 | -0.009611 |
| 5 1 1 1 | 6 3 1 3 | 6 57 | (-) 11094 | 0.005335 |
| 5 1 1 1 | 27 3 1 3 | 27 57 | (-) 11115 | -0.004639 |
| 5 1 1 1 | 14 3 2 3 | 42 57 | (-) 11130 | -0.004639 |
| 5 1 1 1 | 28 3 3 3 | 84 57 | (-) 11172 | 0.011251 |
| 5 1 1 1 | 2 4 1 3 | 2 58 | (-) 11288 | -0.004284 |
| 5 1 1 1 | 3 4 1 3 | 3 58 | (-) 11289 | -0.007356 |
| 5 1 1 1 | 5 4 1 3 | 5 58 | (-) 11291 | 0.005747 |
| 5 1 1 1 | 25 4 1 3 | 25 58 | (-) 11311 | 0.008040 |
| 5 1 1 1 | 27 4 1 3 | 27 58 | (-) 11313 | -0.004238 |
| 5 1 1 1 | 12 4 2 3 | 40 58 | (-) 11326 | 0.008040 |
| 5 1 1 1 | 14 4 2 3 | 42 58 | (-) 11328 | -0.004238 |
| 5 1 1 1 | 27 4 3 3 | 83 58 | (-) 11369 | 0.014421 |
| 5 1 1 1 | 28 4 3 3 | 84 58 | (-) 11370 | 0.008603 |
| 5 1 1 1 | 26 5 3 3 | 82 59 | (-) 11566 | -0.006865 |
| 5 1 1 1 | 27 5 3 3 | 83 59 | (-) 11567 | -0.005045 |
| 5 1 1 1 | 22 7 1 3 | 22 61 | (-) 11902 | -0.004032 |
| 5 1 1 1 | 9 7 2 3 | 37 61 | (-) 11917 | -0.004032 |
| 5 1 1 1 | 23 8 3 3 | 79 62 | (-) 12157 | -0.007659 |
| 5 1 1 1 | 24 8 3 3 | 80 62 | (-) 12158 | -0.005571 |
| 5 1 1 1 | 21 10 3 3 | 77 64 | (-) 12551 | 0.004467 |
| 6 1 2 1 | 1 3 1 3 | 85 57 | (+) 11173 | -0.009476 |
| 6 1 2 1 | 4 3 1 3 | 88 57 | (+) 11176 | 0.004108 |
| 7 1 3 1 | 13 2 1 2 | 112 29 | (-) 5656 | -0.007940 |
| 7 1 3 1 | 14 2 1 2 | 113 29 | (-) 5657 | -0.007876 |
| 7 1 3 1 | 12 4 1 3 | 111 58 | (+) 11397 | 0.006086 |
| 7 1 3 1 | 12 4 1 3 | 111 58 | (-) 11397 | -0.008061 |
| 7 1 3 1 | 13 4 1 3 | 112 58 | (+) 11398 | 0.003438 |
| 7 1 3 1 | 13 4 1 3 | 112 58 | (-) 11398 | -0.005673 |
| 7 1 3 1 | 9 7 1 3 | 108 61 | (+) 11988 | -0.003616 |
| 7 1 3 1 | 9 7 1 3 | 108 61 | (-) 11988 | 0.004193 |
| 7 1 3 1 | 10 7 1 3 | 109 61 | (+) 11989 | -0.003374 |
| 7 1 3 1 | 10 7 1 3 | 109 61 | (-) 11989 | 0.003757 |
| 1 1 5 1 | 27 2 1 2 | 141 29 | (-) 5685 | -0.003380 |
| 1 1 5 1 | 15 2 2 2 | 156 29 | (-) 5700 | -0.003380 |
| 1 1 5 1 | 12 4 1 3 | 126 58 | (+) 11412 | 0.006086 |
| 1 1 5 1 | 12 4 1 3 | 126 58 | (-) 11412 | -0.008061 |
| 1 1 5 1 | 13 4 1 3 | 127 58 | (+) 11413 | 0.003438 |
| 1 1 5 1 | 13 4 1 3 | 127 58 | (-) 11413 | -0.005673 |
| 1 1 5 1 | 9 7 1 3 | 123 61 | (+) 12003 | -0.003616 |
| 1 1 5 1 | 9 7 1 3 | 123 61 | (-) 12003 | 0.004193 |
| 1 1 5 1 | 10 7 1 3 | 124 61 | (+) 12004 | -0.003374 |
| 1 1 5 1 | 10 7 1 3 | 124 61 | (-) 12004 | 0.003757 |
| 2 1 6 1 | 7 2 1 3 | 175 56 | (+) 11065 | -0.003322 |
| 2 1 6 1 | 9 2 1 3 | 177 56 | (+) 11067 | 0.005155 |
| 3 1 7 1 | 14 2 1 3 | 197 56 | (-) 11087 | 0.008331 |
| 5 2 1 2 | 28 4 2 1 | 56 85 | (-) 16688 | -0.004220 |
| 5 2 1 2 | 26 6 2 1 | 54 87 | (-) 17082 | -0.003564 |
| 5 3 1 3 | 13 4 2 1 | 41 100 | (-) 19643 | -0.004220 |
| 5 3 1 3 | 11 6 2 1 | 39 102 | (-) 20037 | -0.003564 |
| 3 5 7 5 | 14 2 1 2 | 197 141 | (-) 27917 | -0.007669 |
| 3 5 7 5 | 15 2 1 2 | 198 141 | (-) 27918 | -0.004233 |
| 3 5 7 5 | 11 5 1 2 | 194 144 | (-) 28508 | 0.003482 |
| 6 6 2 6 | 2 1 1 1 | 86 168 | (-) 33152 | 0.003539 |
| 6 6 2 6 | 6 1 1 1 | 90 168 | (-) 33156 | -0.003512 |
| 6 6 2 6 | 5 2 1 1 | 89 169 | (+) 33353 | -0.003579 |
| 1 6 5 6 | 27 3 2 1 | 168 170 | (-) 33630 | -0.003429 |
| 2 6 6 6 | 2 1 1 1 | 170 168 | (-) 33236 | 0.007692 |
| 2 6 6 6 | 3 1 1 1 | 171 168 | (-) 33237 | 0.004268 |
| 2 6 6 6 | 1 2 1 1 | 169 169 | (-) 33433 | 0.011653 |
| 2 6 6 6 | 2 2 1 1 | 170 169 | (-) 33434 | 0.006489 |
| 5 7 1 7 | 15 1 3 1 | 71 183 | (-) 36107 | 0.003539 |
| 5 7 1 7 | 19 1 3 1 | 75 183 | (-) 36111 | -0.003512 |
| 5 7 1 7 | 18 2 3 1 | 74 184 | (+) 36308 | -0.003579 |
| 1 7 5 7 | 14 1 2 1 | 155 183 | (-) 36191 | 0.007692 |
| 1 7 5 7 | 15 1 2 1 | 156 183 | (-) 36192 | 0.004268 |
| 1 7 5 7 | 13 2 2 1 | 154 184 | (-) 36388 | 0.011653 |
| 1 7 5 7 | 14 2 2 1 | 155 184 | (-) 36389 | 0.006489 |
| 1 7 5 7 | 12 3 2 1 | 153 185 | (-) 36585 | -0.003429 |
| 2 2 5 1 | 15 1 2 3 | 111 31 | (-) 43497 | -0.006286 |
| 2 2 5 1 | 15 3 2 3 | 111 33 | (-) 43789 | -0.003507 |
| 1 2 6 1 | 1 1 1 3 | 112 31 | (-) 43498 | -0.005500 |
| 6 1 1 2 | 1 1 3 1 | 31 46 | (-) 45607 | -0.006776 |
| 6 1 1 2 | 3 1 3 1 | 33 46 | (-) 45609 | 0.003375 |
| 6 1 1 2 | 1 2 3 1 | 31 47 | (+) 45753 | 0.004439 |
| 6 1 1 2 | 1 2 3 1 | 31 47 | (-) 45753 | -0.005058 |
| 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | -0.003915 |
| 1 1 6 2 | 1 1 1 1 | 112 46 | (-) 45688 | -0.005451 |
| 2 6 5 5 | 15 2 2 2 | 111 97 | (+) 53133 | -0.004723 |
| 2 6 5 5 | 15 3 2 2 | 111 98 | (+) 53279 | -0.007276 |
| 2 6 5 5 | 15 3 2 2 | 111 98 | (-) 53279 | 0.004158 |
| 1 6 6 5 | 1 3 1 2 | 112 98 | (+) 53280 | -0.004252 |
| 2 5 5 6 | 15 2 2 1 | 111 112 | (-) 55323 | -0.004013 |
| 2 5 5 6 | 15 4 2 1 | 111 114 | (-) 55615 | 0.003313 |
| 2 8 5 7 | 15 1 2 1 | 111 139 | (-) 59265 | 0.003313 |
| 4 3 6 1 | 8 1 1 3 | 119 31 | (-) 64821 | -0.006286 |
| 4 3 6 1 | 8 3 1 3 | 119 33 | (-) 65113 | -0.003507 |
| 1 3 7 1 | 1 1 1 3 | 120 31 | (-) 64822 | -0.005500 |
| 7 1 1 3 | 1 1 3 1 | 31 54 | (-) 68091 | -0.006776 |
| 7 1 1 3 | 3 1 3 1 | 33 54 | (-) 68093 | 0.003375 |
| 7 1 1 3 | 1 2 3 1 | 31 55 | (+) 68237 | 0.004439 |
| 7 1 1 3 | 1 2 3 1 | 31 55 | (-) 68237 | -0.005058 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.003915 |
| 1 1 7 3 | 1 1 1 1 | 120 54 | (-) 68180 | -0.005451 |
| 4 7 6 5 | 8 2 1 2 | 119 97 | (+) 74457 | -0.004723 |
| 4 7 6 5 | 8 3 1 2 | 119 98 | (+) 74603 | -0.007276 |
| 4 7 6 5 | 8 3 1 2 | 119 98 | (-) 74603 | 0.004158 |
| 1 7 7 5 | 1 3 1 2 | 120 98 | (+) 74604 | -0.004252 |
| 4 8 6 6 | 8 2 1 1 | 119 112 | (-) 76647 | 0.003313 |
| 4 5 6 7 | 8 2 1 1 | 119 120 | (-) 77815 | -0.004013 |
| 4 5 6 7 | 8 4 1 1 | 119 122 | (-) 78107 | -0.003313 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.199314
Printed all double excitations greater than 0.003311
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.9174 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8875 %
Double Excitation Contribution (+/-): 0.3919 % / 0.7206 %
||T1||/||T2|| : 9.4281
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | 0.688849 |
| 3 7 | 1 1 | 184 | | 0.688849 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 26 3 1 3 | 26 57 | (-) 11114 | 0.021584 |
| 5 1 1 1 | 13 3 2 3 | 41 57 | (-) 11129 | 0.021584 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.198884
Printed all double excitations greater than 0.021095
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.5318 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7683 %
Double Excitation Contribution (+/-): 0.3423 % / 0.8893 %
||T1||/||T2|| : 8.9549
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | -0.697254 |
| 3 7 | 1 1 | 184 | | 0.697254 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 25 4 1 3 | 25 58 | (-) 11311 | -0.022409 |
| 5 1 1 1 | 12 4 2 3 | 40 58 | (-) 11326 | 0.022409 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.198765
Printed all double excitations greater than 0.022196
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 87016
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 0.6141607351 16.7121637297
2 0.6302544030 17.1500947095
3 0.8105457053 22.0560706063
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.745079048201347
@@ 6 2 -198.728985380328083
@@ 6 3 -198.548694078020418
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.7122 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4062 %
Double Excitation Contribution : 6.5938 %
||T1||/||T2|| : 3.7638
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 112 | | 0.199186 |
| 5 2 | 1 1 | 46 | | -0.849092 |
| 5 2 | 2 1 | 47 | | -0.403900 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 13 7 2 2 | 41 22 | 4199 | 0.054941 |
| 1 2 5 1 | 3 13 1 3 | 117 43 | 8433 | -0.096447 |
| 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | -0.120107 |
| 2 2 6 1 | 2 12 1 3 | 170 42 | 8288 | -0.063776 |
| 6 5 2 6 | 3 15 1 1 | 87 125 | 24639 | -0.063002 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.193294
Printed all double excitations greater than 0.051357
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1501 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8215 %
Double Excitation Contribution : 4.1785 %
||T1||/||T2|| : 4.7887
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 112 | | 0.940092 |
| 5 2 | 1 1 | 46 | | 0.227718 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 24 13 2 3 | 52 43 | 8368 | 0.060646 |
| 7 2 3 1 | 5 12 1 3 | 104 42 | 8222 | 0.054758 |
| 5 5 1 6 | 22 15 1 1 | 22 125 | 24574 | 0.042679 |
| 5 5 2 5 | 4 12 1 2 | 49 151 | 50857 | 0.044272 |
| 1 5 6 5 | 24 12 1 2 | 135 151 | 50943 | -0.053797 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.195777
Printed all double excitations greater than 0.040883
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.0561 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0339 %
Double Excitation Contribution : 3.9661 %
||T1||/||T2|| : 4.9208
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 113 | | 0.957559 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 25 13 2 3 | 53 43 | 8369 | 0.058938 |
| 7 2 3 1 | 6 12 1 3 | 105 42 | 8223 | 0.053522 |
| 6 5 1 5 | 10 14 3 2 | 40 153 | 51140 | -0.054424 |
| 5 5 2 5 | 10 14 1 2 | 55 153 | 51155 | -0.042663 |
| 2 5 5 5 | 4 13 2 2 | 100 152 | 51054 | 0.044983 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.195994
Printed all double excitations greater than 0.039830
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 173886
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 0.5719153687 15.5626088342
2 0.6160351190 16.7631683100
3 0.8053561597 21.9148558883
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.787324414575863
@@ 6 2 -198.743204664305438
@@ 6 3 -198.553883623578656
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.5626 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5327 %
Double Excitation Contribution (+/-): 0.2294 % / 1.2379 %
||T1||/||T2|| : 8.1947
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 | 46 | | 0.884511 |
| 5 2 | 2 1 | 47 | | 0.427257 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 3 13 1 3 | 117 43 | (-) 8433 | 0.043664 |
| 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | 0.043725 |
| 6 5 2 6 | 3 15 1 1 | 87 125 | (-) 24639 | 0.028638 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.198527
Printed all double excitations greater than 0.024226
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7632 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7258 %
Double Excitation Contribution (+/-): 0.3682 % / 0.9060 %
||T1||/||T2|| : 8.8023
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 112 | | 0.974441 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 24 13 2 3 | 52 43 | (-) 8368 | 0.030252 |
| 7 2 3 1 | 5 12 1 3 | 104 42 | (-) 8222 | 0.028995 |
| 6 1 1 1 | 14 8 1 3 | 14 62 | (+) 37828 | -0.025616 |
| 5 1 2 1 | 20 9 1 3 | 65 63 | (+) 38025 | -0.024940 |
| 5 5 2 5 | 4 12 1 2 | 49 151 | (-) 50857 | -0.024362 |
| 1 5 6 5 | 24 12 1 2 | 135 151 | (-) 50943 | 0.023821 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.198722
Printed all double excitations greater than 0.022576
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.9149 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6607 %
Double Excitation Contribution (+/-): 0.3638 % / 0.9755 %
||T1||/||T2|| : 8.5830
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 113 | | 0.969539 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 25 13 2 3 | 53 43 | (-) 8369 | 0.029448 |
| 7 2 3 1 | 6 12 1 3 | 105 42 | (-) 8223 | 0.026952 |
| 6 1 1 1 | 15 8 1 3 | 15 62 | (+) 37829 | -0.025813 |
| 5 1 2 1 | 21 9 1 3 | 66 63 | (+) 38026 | -0.023620 |
| 6 5 1 5 | 10 14 3 2 | 40 153 | (-) 51140 | 0.025662 |
| 2 5 5 5 | 4 13 2 2 | 100 152 | (-) 51054 | -0.024367 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.198656
Printed all double excitations greater than 0.023145
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 87016
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 0.6141607351 16.7121637297
2 0.6302544030 17.1500947095
3 0.8105457053 22.0560706063
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.745079048201347
@@ 7 2 -198.728985380328112
@@ 7 3 -198.548694078020446
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.7122 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4062 %
Double Excitation Contribution : 6.5938 %
||T1||/||T2|| : 3.7638
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 120 | | 0.199186 |
| 5 3 | 1 1 | 54 | | -0.849092 |
| 5 3 | 2 1 | 55 | | -0.403900 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 21 7 2 2 | 49 22 | 4207 | 0.054941 |
| 1 3 5 1 | 11 13 1 3 | 125 43 | 8441 | -0.096447 |
| 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | -0.120107 |
| 2 3 6 1 | 10 12 1 3 | 178 42 | 8296 | -0.063776 |
| 7 5 3 7 | 8 18 1 1 | 107 136 | 26837 | -0.063002 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.193294
Printed all double excitations greater than 0.051357
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1501 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8215 %
Double Excitation Contribution : 4.1785 %
||T1||/||T2|| : 4.7887
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 120 | | 0.940092 |
| 5 3 | 1 1 | 54 | | 0.227718 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 13 3 3 | 60 43 | 8376 | 0.060646 |
| 7 3 3 1 | 13 12 1 3 | 112 42 | 8230 | 0.054758 |
| 5 5 1 7 | 14 18 2 1 | 42 136 | 26772 | 0.042679 |
| 7 5 1 5 | 4 23 3 2 | 34 162 | 67048 | 0.044272 |
| 1 5 7 5 | 1 23 1 2 | 120 162 | 67134 | -0.053797 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.195777
Printed all double excitations greater than 0.040883
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.0561 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0339 %
Double Excitation Contribution : 3.9661 %
||T1||/||T2|| : 4.9208
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 121 | | 0.957559 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 5 13 3 3 | 61 43 | 8377 | 0.058938 |
| 7 3 3 1 | 14 12 1 3 | 113 42 | 8231 | 0.053522 |
| 7 5 1 5 | 10 25 1 2 | 10 164 | 67316 | -0.042663 |
| 7 5 1 5 | 10 25 2 2 | 25 164 | 67331 | -0.054424 |
| 3 5 5 5 | 4 24 1 2 | 85 163 | 67245 | 0.044983 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.195994
Printed all double excitations greater than 0.039830
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 173886
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 0.5719153687 15.5626088342
2 0.6160351190 16.7631683100
3 0.8053561597 21.9148558883
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.787324414575863
@@ 7 2 -198.743204664305466
@@ 7 3 -198.553883623578685
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.5626 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5327 %
Double Excitation Contribution (+/-): 0.2294 % / 1.2379 %
||T1||/||T2|| : 8.1947
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 | 54 | | 0.884511 |
| 5 3 | 2 1 | 55 | | 0.427257 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 11 13 1 3 | 125 43 | (-) 8441 | 0.043664 |
| 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | 0.043725 |
| 7 5 3 7 | 8 18 1 1 | 107 136 | (-) 26837 | 0.028638 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.198527
Printed all double excitations greater than 0.024226
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7632 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7258 %
Double Excitation Contribution (+/-): 0.3682 % / 0.9060 %
||T1||/||T2|| : 8.8023
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 120 | | 0.974441 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 13 3 3 | 60 43 | (-) 8376 | 0.030252 |
| 7 3 3 1 | 13 12 1 3 | 112 42 | (-) 8230 | 0.028995 |
| 7 1 1 1 | 5 20 3 3 | 35 74 | (+) 54201 | -0.024940 |
| 1 1 7 1 | 11 18 1 3 | 130 72 | (+) 54004 | -0.025616 |
| 7 5 1 5 | 4 23 3 2 | 34 162 | (-) 67048 | -0.024362 |
| 1 5 7 5 | 1 23 1 2 | 120 162 | (-) 67134 | 0.023821 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.198722
Printed all double excitations greater than 0.022576
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.9149 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6607 %
Double Excitation Contribution (+/-): 0.3638 % / 0.9755 %
||T1||/||T2|| : 8.5830
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 121 | | 0.969539 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 5 13 3 3 | 61 43 | (-) 8377 | 0.029448 |
| 7 3 3 1 | 14 12 1 3 | 113 42 | (-) 8231 | 0.026952 |
| 7 1 1 1 | 6 20 3 3 | 36 74 | (+) 54202 | -0.023620 |
| 1 1 7 1 | 12 18 1 3 | 131 72 | (+) 54005 | -0.025813 |
| 7 5 1 5 | 10 25 2 2 | 25 164 | (-) 67331 | 0.025662 |
| 3 5 5 5 | 4 24 1 2 | 85 163 | (-) 67245 | -0.024367 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.198656
Printed all double excitations greater than 0.023145
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 82232
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 0.7310721722 19.8934857624
2 0.7335032172 19.9596378624
3 1.0560315589 28.7360804879
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.628167611129527
@@ 8 2 -198.625736566111897
@@ 8 3 -198.303208224378665
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.8935 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1966 %
Double Excitation Contribution : 3.8034 %
||T1||/||T2|| : 5.0291
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | 0.690256 |
| 3 6 | 1 1 | 71 | | 0.690256 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 25 5 3 1 | 81 29 | 5625 | 0.041619 |
| 6 3 2 2 | 12 5 1 1 | 96 29 | 5640 | 0.041619 |
| 2 3 6 2 | 13 5 1 1 | 181 29 | 5725 | 0.044219 |
| 3 3 7 2 | 13 5 1 1 | 196 29 | 5740 | 0.044219 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.196160
Printed all double excitations greater than 0.039005
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.9596 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2848 %
Double Excitation Contribution : 3.7152 %
||T1||/||T2|| : 5.0909
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | 0.690375 |
| 3 6 | 1 1 | 71 | | -0.690375 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 25 5 3 1 | 81 29 | 5625 | -0.041819 |
| 6 3 2 2 | 12 5 1 1 | 96 29 | 5640 | 0.041819 |
| 2 3 6 2 | 13 5 1 1 | 181 29 | 5725 | -0.044208 |
| 3 3 7 2 | 13 5 1 1 | 196 29 | 5740 | 0.044208 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.196250
Printed all double excitations greater than 0.038549
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.7361 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.8628 %
Double Excitation Contribution : 98.1372 %
||T1||/||T2|| : 0.1378
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 | 40 | | -0.093216 |
| 7 2 | 1 1 | 25 | | 0.093216 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | 0.582582 |
| 1 4 6 2 | 9 1 1 1 | 120 46 | 26490 | 0.262033 |
| 1 4 6 2 | 8 2 1 1 | 119 47 | 26635 | 0.263612 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | -0.582582 |
| 3 1 5 2 | 15 10 2 1 | 111 55 | 49111 | -0.263612 |
| 4 1 6 2 | 1 9 1 1 | 112 54 | 48966 | -0.262033 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.027297
Printed all double excitations greater than 0.198128
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 164364
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 0.7177811090 19.5318175360
2 0.7338973788 19.9703635442
3 1.0594075537 28.8279459799
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.641458674293773
@@ 8 2 -198.625342404543346
@@ 8 3 -198.299832229561929
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.5318 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7683 %
Double Excitation Contribution (+/-): 0.3423 % / 0.8894 %
||T1||/||T2|| : 8.9549
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | 0.697254 |
| 3 6 | 1 1 | 71 | | 0.697254 |
+-----------------------------------------------------------------------------+
| 2 3 6 2 | 13 5 1 1 | 181 29 | (-) 5725 | 0.022409 |
| 3 3 7 2 | 13 5 1 1 | 196 29 | (-) 5740 | 0.022409 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.198764
Printed all double excitations greater than 0.022196
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.9704 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7018 %
Double Excitation Contribution (+/-): 0.3631 % / 0.9351 %
||T1||/||T2|| : 8.7196
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | 0.698899 |
| 3 6 | 1 1 | 71 | | -0.698898 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 25 7 2 2 | 53 15 | (-) 2825 | 0.008825 |
| 5 4 1 1 | 12 7 3 2 | 68 15 | (-) 2840 | -0.008825 |
| 1 4 5 1 | 12 7 2 2 | 153 15 | (-) 2925 | 0.004948 |
| 1 4 5 1 | 27 7 2 2 | 168 15 | (-) 2940 | -0.004948 |
| 5 3 1 2 | 25 5 3 1 | 81 29 | (-) 5625 | -0.021136 |
| 5 3 1 2 | 1 6 2 1 | 29 30 | (+) 5771 | -0.004780 |
| 5 3 1 2 | 16 6 2 1 | 44 30 | (+) 5786 | 0.004780 |
| 6 3 2 2 | 12 5 1 1 | 96 29 | (-) 5640 | 0.021136 |
| 6 3 2 2 | 1 7 1 1 | 85 31 | (-) 6025 | 0.006622 |
| 7 3 3 2 | 1 7 1 1 | 100 31 | (-) 6040 | -0.006622 |
| 1 3 5 2 | 13 5 1 1 | 127 29 | (+) 5671 | -0.006518 |
| 1 3 5 2 | 13 5 1 1 | 127 29 | (-) 5671 | -0.007593 |
| 1 3 5 2 | 1 5 2 1 | 142 29 | (+) 5686 | 0.006518 |
| 1 3 5 2 | 1 5 2 1 | 142 29 | (-) 5686 | 0.007593 |
| 2 3 6 2 | 13 5 1 1 | 181 29 | (-) 5725 | -0.022472 |
| 3 3 7 2 | 13 5 1 1 | 196 29 | (-) 5740 | 0.022472 |
| 5 2 1 3 | 25 12 1 1 | 25 51 | (-) 9925 | 0.005324 |
| 5 2 1 3 | 12 12 2 1 | 40 51 | (-) 9940 | -0.007536 |
| 7 2 3 3 | 10 4 1 1 | 109 43 | (-) 8425 | 0.007536 |
| 1 2 5 3 | 10 4 1 1 | 124 43 | (-) 8440 | -0.005324 |
| 5 7 1 6 | 11 2 3 1 | 67 72 | (-) 14125 | 0.006352 |
| 5 7 1 6 | 26 2 3 1 | 82 72 | (-) 14140 | -0.006352 |
| 3 7 7 6 | 10 15 1 1 | 193 85 | (-) 16825 | -0.012107 |
| 5 6 1 7 | 10 1 1 1 | 10 86 | (-) 16840 | 0.007304 |
| 5 6 1 7 | 28 1 2 1 | 56 86 | (+) 16886 | 0.012583 |
| 5 6 1 7 | 1 1 3 1 | 57 86 | (+) 16887 | 0.006761 |
| 5 6 1 7 | 2 1 3 1 | 58 86 | (+) 16888 | 0.004643 |
| 5 6 1 7 | 12 2 1 1 | 12 87 | (+) 17040 | -0.004908 |
| 5 6 1 7 | 12 2 1 1 | 12 87 | (-) 17040 | -0.005651 |
| 5 6 1 7 | 11 9 1 1 | 11 94 | (+) 18425 | -0.006484 |
| 5 6 1 7 | 11 9 1 1 | 11 94 | (-) 18425 | -0.006563 |
| 5 6 1 7 | 26 9 1 1 | 26 94 | (+) 18440 | 0.006944 |
| 5 6 1 7 | 26 9 1 1 | 26 94 | (-) 18440 | 0.008200 |
| 6 6 2 7 | 11 1 1 1 | 95 86 | (-) 16925 | -0.008200 |
| 7 6 3 7 | 11 1 1 1 | 110 86 | (+) 16940 | 0.006484 |
| 7 6 3 7 | 11 1 1 1 | 110 86 | (-) 16940 | 0.006563 |
| 7 6 3 7 | 10 8 1 1 | 109 93 | (-) 18325 | -0.007304 |
| 7 6 3 7 | 12 9 1 1 | 111 94 | (+) 18525 | 0.004908 |
| 7 6 3 7 | 12 9 1 1 | 111 94 | (-) 18525 | 0.005651 |
| 1 6 5 7 | 10 8 1 1 | 124 93 | (-) 18340 | 0.012107 |
| 1 6 5 7 | 12 9 1 1 | 126 94 | (-) 18540 | -0.008314 |
| 3 6 7 7 | 12 1 1 1 | 195 86 | (-) 17025 | 0.008314 |
| 6 4 1 2 | 1 1 2 1 | 16 46 | (+) 26386 | -0.004588 |
| 6 4 1 2 | 1 1 3 1 | 31 46 | (+) 26401 | 0.018381 |
| 6 4 1 2 | 1 2 3 1 | 31 47 | (+) 26547 | 0.018311 |
| 6 4 1 2 | 1 5 3 1 | 31 50 | (+) 26985 | -0.004761 |
| 6 7 1 5 | 2 2 3 2 | 32 97 | (-) 33848 | -0.005684 |
| 5 7 2 5 | 1 2 1 2 | 46 97 | (-) 33862 | -0.004832 |
| 5 7 2 5 | 9 2 1 2 | 54 97 | (+) 33870 | 0.004924 |
| 5 7 2 5 | 11 2 1 2 | 56 97 | (-) 33872 | 0.004832 |
| 1 7 6 5 | 8 2 1 2 | 119 97 | (-) 33935 | 0.006426 |
| 5 8 2 6 | 1 2 1 1 | 46 112 | (-) 36052 | 0.005044 |
| 5 8 2 6 | 11 2 1 1 | 56 112 | (-) 36062 | -0.005044 |
| 1 8 6 6 | 8 2 1 1 | 119 112 | (+) 36125 | 0.005265 |
| 1 8 6 6 | 9 2 1 1 | 120 112 | (+) 36126 | 0.006147 |
| 1 8 6 6 | 9 2 1 1 | 120 112 | (-) 36126 | -0.005523 |
| 7 1 1 2 | 1 9 2 1 | 16 54 | (+) 48870 | 0.004588 |
| 7 1 1 2 | 1 9 3 1 | 31 54 | (+) 48885 | -0.018381 |
| 7 1 1 2 | 1 10 3 1 | 31 55 | (+) 49031 | -0.018311 |
| 7 1 1 2 | 1 13 3 1 | 31 58 | (+) 49469 | 0.004761 |
| 7 6 1 5 | 2 2 3 2 | 32 97 | (-) 55164 | 0.005684 |
| 8 6 2 5 | 1 2 1 2 | 46 97 | (+) 55178 | -0.004924 |
| 8 6 2 5 | 3 2 1 2 | 48 97 | (-) 55180 | 0.004832 |
| 5 6 3 5 | 20 2 1 2 | 73 97 | (-) 55205 | 0.004832 |
| 3 6 5 5 | 15 2 2 2 | 111 97 | (-) 55243 | -0.006426 |
| 8 5 2 6 | 3 10 1 1 | 48 120 | (-) 58538 | -0.005044 |
| 5 5 3 6 | 20 10 1 1 | 73 120 | (-) 58563 | -0.005044 |
| 4 5 6 6 | 1 10 1 1 | 112 120 | (-) 58602 | 0.005523 |
| 8 5 1 5 | 2 28 3 1 | 18 139 | (-) 76250 | -0.006169 |
| 7 5 2 5 | 6 1 1 2 | 30 140 | (-) 76362 | -0.008952 |
| 7 5 2 5 | 8 1 1 2 | 32 140 | (-) 76364 | -0.005790 |
| 6 5 3 5 | 6 28 1 1 | 45 139 | (+) 76277 | 0.006130 |
| 6 5 3 5 | 6 28 1 1 | 45 139 | (-) 76277 | -0.009824 |
| 6 5 3 5 | 7 28 1 1 | 46 139 | (+) 76278 | 0.006243 |
| 6 5 3 5 | 7 28 1 1 | 46 139 | (-) 76278 | -0.006802 |
| 6 5 3 5 | 10 28 1 1 | 49 139 | (-) 76281 | -0.005181 |
| 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | -0.017643 |
| 4 5 5 5 | 5 1 1 2 | 59 140 | (-) 76391 | -0.007850 |
| 3 5 6 5 | 2 28 1 1 | 72 139 | (-) 76304 | 0.017767 |
| 3 5 6 5 | 3 28 1 1 | 73 139 | (+) 76305 | 0.006944 |
| 3 5 6 5 | 4 28 1 1 | 74 139 | (-) 76306 | -0.008228 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | (+) 76405 | 0.012583 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | -0.015045 |
| 3 5 6 5 | 4 1 1 2 | 74 140 | (+) 76406 | 0.006761 |
| 3 5 6 5 | 4 1 1 2 | 74 140 | (-) 76406 | -0.005986 |
| 3 5 6 5 | 5 1 1 2 | 75 140 | (+) 76407 | 0.004643 |
| 3 5 6 5 | 11 4 1 2 | 81 143 | (+) 76713 | -0.007637 |
| 2 5 7 5 | 2 28 1 1 | 87 139 | (-) 76319 | 0.012964 |
| 2 5 7 5 | 4 28 1 1 | 89 139 | (-) 76321 | -0.006886 |
| 8 6 1 6 | 1 2 1 1 | 1 169 | (+) 79233 | -0.006243 |
| 8 6 1 6 | 1 2 1 1 | 1 169 | (-) 79233 | 0.006802 |
| 8 6 1 6 | 4 2 1 1 | 4 169 | (-) 79236 | 0.005181 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | 0.015045 |
| 8 6 1 6 | 6 3 2 1 | 14 170 | (-) 79346 | 0.005986 |
| 8 6 1 6 | 5 6 3 1 | 21 173 | (+) 79653 | 0.007637 |
| 7 6 2 6 | 3 2 1 1 | 27 169 | (-) 79259 | -0.012964 |
| 7 6 2 6 | 5 2 1 1 | 29 169 | (-) 79261 | 0.006886 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | 0.017643 |
| 7 6 2 6 | 5 3 1 1 | 29 170 | (-) 79361 | 0.007850 |
| 6 6 3 6 | 3 2 1 1 | 42 169 | (-) 79274 | -0.017767 |
| 6 6 3 6 | 5 2 1 1 | 44 169 | (-) 79276 | 0.008228 |
| 3 6 6 6 | 3 1 1 1 | 73 168 | (-) 79205 | 0.006169 |
| 3 6 6 6 | 15 2 1 1 | 85 169 | (-) 79317 | 0.008952 |
| 2 6 7 6 | 15 1 1 1 | 100 168 | (+) 79232 | -0.006130 |
| 2 6 7 6 | 15 1 1 1 | 100 168 | (-) 79232 | 0.009824 |
| 2 6 7 6 | 2 2 1 1 | 87 169 | (-) 79319 | 0.005790 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.198698
Printed all double excitations greater than 0.004557
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.8279 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.4964 %
Double Excitation Contribution (+/-): 0.4410 % / 90.0627 %
||T1||/||T2|| : 0.3239
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 | 40 | | -0.213779 |
| 7 2 | 1 1 | 25 | | -0.213780 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | 0.558591 |
| 1 4 6 2 | 9 1 1 1 | 120 46 | (-) 26490 | 0.249350 |
| 1 4 6 2 | 8 2 1 1 | 119 47 | (-) 26635 | 0.252129 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | 0.558592 |
| 3 1 5 2 | 15 10 2 1 | 111 55 | (-) 49111 | 0.252129 |
| 4 1 6 2 | 1 9 1 1 | 112 54 | (-) 48966 | 0.249349 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.061632
Printed all double excitations greater than 0.190267
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 197
Number of t2 amplitudes : 92228
Total number of amplitudes in ccsd : 92425
Iter. 1: Coupled cluster RSTAR energy : -199.3592397833079417
Iter. 1: Coupled cluster CC3 energy : -199.3762591002593751
Iter. 2: Coupled cluster CC3 energy : -199.3756362887479270
Iter. 3: Coupled cluster CC3 energy : -199.3760515099980921
Iter. 4: Coupled cluster CC3 energy : -199.3760921105541115
Iter. 5: Coupled cluster CC3 energy : -199.3760766152430222
Iter. 6: Coupled cluster CC3 energy : -199.3760780462513651
Iter. 7: Coupled cluster CC3 energy : -199.3760781437178196
Iter. 8: Coupled cluster CC3 energy : -199.3760777541837967
Iter. 9: Coupled cluster CC3 energy : -199.3760778061516987
Iter. 10: Coupled cluster CC3 energy : -199.3760777923673970
Iter. 11: Coupled cluster CC3 energy : -199.3760777978867225
CC3 energy converged to within 0.10D-07 is -199.376077797887
Final 2-norm of the CC vector function: 1.40207191D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.7363054449
Total RSTAR energy: -199.3592397833
Total CC3 energy: -199.3760777979
+--------------------------------------------+
! 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: 92425
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= 0.933151
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7420990271 20.1935417493
2 0.7631493742 20.7663508321
3 0.8757052991 23.8291533498
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.633978770747035
@@ 1 2 -198.612928423645457
@@ 1 3 -198.500372498739011
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.1935 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.5715 %
Double Excitation Contribution : 98.4285 %
||T1||/||T2|| : 0.1264
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 168 | | -0.086478 |
| 7 7 | 1 1 | 183 | | 0.086478 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | -0.490952 |
| 5 5 6 6 | 2 1 1 1 | 112 111 | 25830 | -0.449572 |
| 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | 0.490952 |
| 5 5 7 7 | 2 1 1 1 | 120 119 | 37493 | 0.449572 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9493
Printed all single excitations greater than 0.025072
Printed all double excitations greater than 0.198422
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.7664 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.1150 %
Double Excitation Contribution : 96.8850 %
||T1||/||T2|| : 0.1793
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 140 | | 0.120439 |
| 5 5 | 2 2 | 141 | | 0.049799 |
| 6 6 | 1 1 | 168 | | -0.078567 |
| 7 7 | 1 1 | 183 | | -0.078567 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | -0.479527 |
| 5 5 6 6 | 2 1 1 1 | 112 111 | 25830 | -0.439748 |
| 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | -0.479527 |
| 5 5 7 7 | 2 1 1 1 | 120 119 | 37493 | -0.439748 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9359
Printed all single excitations greater than 0.035299
Printed all double excitations greater than 0.196860
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.8292 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 | |
+=============================================================================+
| 6 6 | 1 1 | 168 | | 0.671267 |
| 7 7 | 1 1 | 183 | | -0.671267 |
+-----------------------------------------------------------------------------+
| 6 2 6 2 | 1 1 1 1 | 168 82 | 14110 | 0.049261 |
| 7 3 7 3 | 1 1 1 1 | 183 97 | 16750 | -0.049261 |
| 6 6 6 6 | 1 1 1 1 | 168 168 | 14196 | -0.046507 |
| 7 7 7 7 | 1 1 1 1 | 183 183 | 16836 | 0.046507 |
| 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | -0.047066 |
| 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | 0.047066 |
| 6 5 2 1 | 1 1 1 3 | 85 57 | 49642 | 0.044722 |
| 6 5 2 1 | 1 2 1 3 | 85 58 | 49643 | 0.047147 |
| 7 5 3 1 | 1 1 1 3 | 100 57 | 51022 | -0.044722 |
| 7 5 3 1 | 1 2 1 3 | 100 58 | 51023 | -0.047147 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.195058
Printed all double excitations greater than 0.044185
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= 0.875705
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.744003 20.245345
2 0.764877 20.813369
3 0.875669 23.828165
Converged root to diff. 0.000036 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -198.500408834101876
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.2453 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.6222 %
Double Excitation Contribution : 98.3778 %
||T1||/||T2|| : 0.1284
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 168 | | -0.087921 |
| 7 7 | 1 1 | 183 | | 0.087921 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | -0.490206 |
| 5 5 6 6 | 2 1 1 1 | 112 111 | 25830 | -0.449743 |
| 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | 0.490206 |
| 5 5 7 7 | 2 1 1 1 | 120 119 | 37493 | 0.449743 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9490
Printed all single excitations greater than 0.025473
Printed all double excitations greater than 0.198371
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.8134 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.1629 %
Double Excitation Contribution : 96.8371 %
||T1||/||T2|| : 0.1807
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 140 | | 0.120850 |
| 5 5 | 2 2 | 141 | | 0.049992 |
| 6 6 | 1 1 | 168 | | -0.079603 |
| 7 7 | 1 1 | 183 | | -0.079603 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | -0.478884 |
| 5 5 6 6 | 2 1 1 1 | 112 111 | 25830 | -0.439896 |
| 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | -0.478884 |
| 5 5 7 7 | 2 1 1 1 | 120 119 | 37493 | -0.439896 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9357
Printed all single excitations greater than 0.035569
Printed all double excitations greater than 0.196812
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.8282 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1199 %
Double Excitation Contribution : 4.8801 %
||T1||/||T2|| : 4.4149
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 168 | | 0.671271 |
| 7 7 | 1 1 | 183 | | -0.671271 |
+-----------------------------------------------------------------------------+
| 6 2 6 2 | 1 1 1 1 | 168 82 | 14110 | 0.049124 |
| 7 3 7 3 | 1 1 1 1 | 183 97 | 16750 | -0.049124 |
| 6 6 6 6 | 1 1 1 1 | 168 168 | 14196 | -0.046344 |
| 7 7 7 7 | 1 1 1 1 | 183 183 | 16836 | 0.046344 |
| 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | -0.047516 |
| 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | 0.047516 |
| 6 5 2 1 | 1 1 1 3 | 85 57 | 49642 | 0.044628 |
| 6 5 2 1 | 1 2 1 3 | 85 58 | 49643 | 0.047075 |
| 7 5 3 1 | 1 1 1 3 | 100 57 | 51022 | -0.044628 |
| 7 5 3 1 | 1 2 1 3 | 100 58 | 51023 | -0.047075 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.195059
Printed all double excitations greater than 0.044182
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= 0.764877
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.747530 20.341325
2 0.768081 20.900552
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= 0.768081
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.747431 20.338644
2 0.767999 20.898318
Converged root to diff. 0.000082 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -198.608078735896612
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.3386 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.7222 %
Double Excitation Contribution : 98.2778 %
||T1||/||T2|| : 0.1324
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 168 | | -0.090694 |
| 7 7 | 1 1 | 183 | | 0.090694 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | -0.488862 |
| 5 5 6 6 | 2 1 1 1 | 112 111 | 25830 | -0.450015 |
| 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | 0.488862 |
| 5 5 7 7 | 2 1 1 1 | 120 119 | 37493 | 0.450015 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9484
Printed all single excitations greater than 0.026247
Printed all double excitations greater than 0.198270
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.8983 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.2570 %
Double Excitation Contribution : 96.7430 %
||T1||/||T2|| : 0.1835
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 140 | | 0.121664 |
| 5 5 | 2 2 | 141 | | 0.050343 |
| 6 6 | 1 1 | 168 | | -0.081595 |
| 7 7 | 1 1 | 183 | | -0.081595 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | -0.477727 |
| 5 5 6 6 | 2 1 1 1 | 112 111 | 25830 | -0.440121 |
| 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | -0.477727 |
| 5 5 7 7 | 2 1 1 1 | 120 119 | 37493 | -0.440121 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9352
Printed all single excitations greater than 0.036094
Printed all double excitations greater than 0.196716
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.747431
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.748065 20.355878
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.748065
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.748047 20.355393
Converged root to diff. 0.000018 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -198.628030828318145
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.3554 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.7381 %
Double Excitation Contribution : 98.2619 %
||T1||/||T2|| : 0.1330
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 168 | | -0.091126 |
| 7 7 | 1 1 | 183 | | 0.091126 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | -0.488640 |
| 5 5 6 6 | 2 1 1 1 | 112 111 | 25830 | -0.450054 |
| 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | 0.488640 |
| 5 5 7 7 | 2 1 1 1 | 120 119 | 37493 | 0.450054 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9483
Printed all single excitations greater than 0.026367
Printed all double excitations greater than 0.198254
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 184653
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= 0.924685
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8273978822 22.5146416664
2 0.8582664922 23.3546192731
3 0.9232521057 25.1229677704
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.548679915712029
@@ 1 2 -198.517811305711149
@@ 1 3 -198.452825692203305
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.5146 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8242 %
Double Excitation Contribution (+/-): 0.5211 % / 0.6547 %
||T1||/||T2|| : 9.1676
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 | | 0.221856 |
| 2 2 | 1 1 | 82 | | -0.255010 |
| 3 3 | 1 1 | 97 | | -0.255010 |
| 6 6 | 1 1 | 168 | | 0.624021 |
| 7 7 | 1 1 | 183 | | 0.624021 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 183 168 | (+) 16821 | -0.029351 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.198821
Printed all double excitations greater than 0.021687
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.3546 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5732 %
Double Excitation Contribution (+/-): 0.3799 % / 1.0469 %
||T1||/||T2|| : 8.3120
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.204642 |
| 3 3 | 1 1 | 97 | | -0.204642 |
| 6 6 | 1 1 | 168 | | -0.668740 |
| 7 7 | 1 1 | 183 | | 0.668740 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 183 168 | (-) 16821 | 0.037202 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.198568
Printed all double excitations greater than 0.023889
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.1230 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5149 %
Double Excitation Contribution (+/-): 0.4091 % / 1.0761 %
||T1||/||T2|| : 8.1446
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 | | 0.946239 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 140 55 | (+) 9785 | -0.027647 |
| 6 1 6 1 | 1 1 1 3 | 168 55 | (-) 14083 | -0.026942 |
| 7 1 7 1 | 1 1 1 3 | 183 55 | (-) 16708 | -0.026942 |
| 1 5 5 1 | 1 1 2 3 | 142 57 | (-) 56083 | -0.025978 |
| 1 5 5 1 | 1 2 2 3 | 142 58 | (-) 56084 | -0.029392 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9482
Printed all single excitations greater than 0.198509
Printed all double excitations greater than 0.024373
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= 0.923252
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.827394 22.514525
2 0.858262 23.354488
3 0.923249 25.122874
Converged root to diff. 0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -198.452829130604613
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.5145 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8242 %
Double Excitation Contribution (+/-): 0.5211 % / 0.6547 %
||T1||/||T2|| : 9.1676
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 | | 0.221852 |
| 2 2 | 1 1 | 82 | | -0.255010 |
| 3 3 | 1 1 | 97 | | -0.255010 |
| 6 6 | 1 1 | 168 | | 0.624021 |
| 7 7 | 1 1 | 183 | | 0.624021 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 183 168 | (+) 16821 | -0.029352 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.198821
Printed all double excitations greater than 0.021687
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.3545 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5732 %
Double Excitation Contribution (+/-): 0.3799 % / 1.0469 %
||T1||/||T2|| : 8.3120
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.204642 |
| 3 3 | 1 1 | 97 | | -0.204642 |
| 6 6 | 1 1 | 168 | | -0.668740 |
| 7 7 | 1 1 | 183 | | 0.668740 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 183 168 | (-) 16821 | 0.037202 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.198568
Printed all double excitations greater than 0.023889
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.1229 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5149 %
Double Excitation Contribution (+/-): 0.4091 % / 1.0760 %
||T1||/||T2|| : 8.1446
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 | | 0.946240 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 140 55 | (+) 9785 | -0.027647 |
| 6 1 6 1 | 1 1 1 3 | 168 55 | (-) 14083 | -0.026942 |
| 7 1 7 1 | 1 1 1 3 | 183 55 | (-) 16708 | -0.026942 |
| 1 5 5 1 | 1 1 2 3 | 142 57 | (-) 56083 | -0.025978 |
| 1 5 5 1 | 1 2 2 3 | 142 58 | (-) 56084 | -0.029392 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9482
Printed all single excitations greater than 0.198509
Printed all double excitations greater than 0.024373
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= 0.858262
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.827304 22.512078
2 0.858182 23.352313
Converged root to diff. 0.000080 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -198.517896071375532
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.5121 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8288 %
Double Excitation Contribution (+/-): 0.5183 % / 0.6528 %
||T1||/||T2|| : 9.1861
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 | | 0.221825 |
| 2 2 | 1 1 | 82 | | -0.254962 |
| 3 3 | 1 1 | 97 | | -0.254962 |
| 6 6 | 1 1 | 168 | | 0.624068 |
| 7 7 | 1 1 | 183 | | 0.624068 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 183 168 | (+) 16821 | -0.029215 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.198825
Printed all double excitations greater than 0.021644
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.3523 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5794 %
Double Excitation Contribution (+/-): 0.3783 % / 1.0423 %
||T1||/||T2|| : 8.3303
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.204574 |
| 3 3 | 1 1 | 97 | | -0.204574 |
| 6 6 | 1 1 | 168 | | -0.668786 |
| 7 7 | 1 1 | 183 | | 0.668786 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 183 168 | (-) 16821 | 0.037039 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.198574
Printed all double excitations greater than 0.023838
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.827304
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.827265 22.511023
Converged root to diff. 0.000039 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -198.548812911785177
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.5110 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8308 %
Double Excitation Contribution (+/-): 0.5173 % / 0.6519 %
||T1||/||T2|| : 9.1938
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 | | 0.221810 |
| 2 2 | 1 1 | 82 | | -0.254935 |
| 3 3 | 1 1 | 97 | | -0.254935 |
| 6 6 | 1 1 | 168 | | 0.624092 |
| 7 7 | 1 1 | 183 | | 0.624092 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 183 168 | (+) 16821 | -0.029167 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.198827
Printed all double excitations greater than 0.021626
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 87016
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= 0.899771
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3619065614 9.8479784902
2 0.7213686253 19.6294388202
3 0.8955967306 24.3704267346
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.014171236494093
@@ 2 2 -198.654709172581704
@@ 2 3 -198.480481067246103
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8480 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7271 %
Double Excitation Contribution : 4.2729 %
||T1||/||T2|| : 4.7332
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 111 | | 0.886205 |
| 5 6 | 2 1 | 112 | | 0.404918 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | 0.078445 |
| 5 5 2 1 | 17 6 1 3 | 62 62 | 52330 | 0.072143 |
| 1 5 6 1 | 2 7 1 3 | 113 63 | 52527 | 0.044442 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.195680
Printed all double excitations greater than 0.041342
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.6294 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1435 %
Double Excitation Contribution : 5.8565 %
||T1||/||T2|| : 4.0094
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 111 | | -0.390502 |
| 5 6 | 2 1 | 112 | | 0.873612 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 13 11 1 2 | 13 150 | 21767 | -0.048665 |
| 1 5 2 5 | 11 11 1 2 | 56 150 | 21810 | 0.048685 |
| 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | 0.073806 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | 21853 | 0.060258 |
| 8 5 7 5 | 6 10 1 2 | 144 149 | 21752 | -0.048647 |
| 1 5 6 1 | 2 7 1 3 | 113 63 | 52527 | 0.052838 |
| 1 5 6 1 | 3 7 1 3 | 114 63 | 52528 | 0.071320 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.194055
Printed all double excitations greater than 0.048400
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.3704 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2850 %
Double Excitation Contribution : 8.7150 %
||T1||/||T2|| : 3.2364
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 | | 0.940173 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 11 8 3 3 | 41 62 | 8947 | 0.061301 |
| 1 1 6 5 | 24 10 1 2 | 135 151 | 65397 | 0.142329 |
| 1 1 6 5 | 25 10 1 2 | 136 151 | 65398 | 0.122916 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.191086
Printed all double excitations greater than 0.059042
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= 0.895597
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.361909 9.848048
2 0.721362 19.629270
3 0.895596 24.370420
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -198.480481318936768
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8480 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7271 %
Double Excitation Contribution : 4.2729 %
||T1||/||T2|| : 4.7332
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 111 | | 0.886210 |
| 5 6 | 2 1 | 112 | | 0.404907 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | 0.078445 |
| 5 5 2 1 | 17 6 1 3 | 62 62 | 52330 | 0.072143 |
| 1 5 6 1 | 2 7 1 3 | 113 63 | 52527 | 0.044441 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.195680
Printed all double excitations greater than 0.041342
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.6293 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1438 %
Double Excitation Contribution : 5.8562 %
||T1||/||T2|| : 4.0095
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 111 | | -0.390480 |
| 5 6 | 2 1 | 112 | | 0.873623 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 13 11 1 2 | 13 150 | 21767 | -0.048664 |
| 1 5 2 5 | 11 11 1 2 | 56 150 | 21810 | 0.048683 |
| 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | 0.073804 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | 21853 | 0.060257 |
| 8 5 7 5 | 6 10 1 2 | 144 149 | 21752 | -0.048646 |
| 1 5 6 1 | 2 7 1 3 | 113 63 | 52527 | 0.052837 |
| 1 5 6 1 | 3 7 1 3 | 114 63 | 52528 | 0.071319 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.194055
Printed all double excitations greater than 0.048399
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.3704 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2882 %
Double Excitation Contribution : 8.7118 %
||T1||/||T2|| : 3.2371
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 | | 0.940190 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 11 8 3 3 | 41 62 | 8947 | 0.061283 |
| 1 1 6 5 | 24 10 1 2 | 135 151 | 65397 | 0.142302 |
| 1 1 6 5 | 25 10 1 2 | 136 151 | 65398 | 0.122900 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.191090
Printed all double excitations greater than 0.059032
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= 0.721362
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.362074 9.852542
2 0.721284 19.627148
Converged root to diff. 0.000078 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -198.654793358487098
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8525 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7535 %
Double Excitation Contribution : 4.2465 %
||T1||/||T2|| : 4.7486
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 111 | | 0.886530 |
| 5 6 | 2 1 | 112 | | 0.404540 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | 0.078081 |
| 5 5 2 1 | 17 6 1 3 | 62 62 | 52330 | 0.071877 |
| 1 5 6 1 | 2 7 1 3 | 113 63 | 52527 | 0.044258 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.195707
Printed all double excitations greater than 0.041214
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.6271 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2350 %
Double Excitation Contribution : 5.7650 %
||T1||/||T2|| : 4.0430
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 111 | | -0.389951 |
| 5 6 | 2 1 | 112 | | 0.874396 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 11 11 1 2 | 56 150 | 21810 | 0.048316 |
| 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | 0.072721 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | 21853 | 0.059204 |
| 1 5 6 1 | 2 7 1 3 | 113 63 | 52527 | 0.052566 |
| 1 5 6 1 | 3 7 1 3 | 114 63 | 52528 | 0.071074 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.194149
Printed all double excitations greater than 0.048021
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.362074
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.362397 9.861332
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.362397
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.362397 9.861327
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -199.013680673674543
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8613 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8009 %
Double Excitation Contribution : 4.1991 %
||T1||/||T2|| : 4.7765
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 111 | | 0.887084 |
| 5 6 | 2 1 | 112 | | 0.403922 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | 0.077408 |
| 5 5 2 1 | 17 6 1 3 | 62 62 | 52330 | 0.071387 |
| 1 5 6 1 | 2 7 1 3 | 113 63 | 52527 | 0.043912 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.195756
Printed all double excitations greater than 0.040983
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 173886
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= 0.878062
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3044221696 8.2837486197
2 0.7053973188 19.1948374614
3 0.8746060469 23.7992411741
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.071655628260118
@@ 2 2 -198.670680479127782
@@ 2 3 -198.501471751002384
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2837 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7499 %
Double Excitation Contribution (+/-): 0.2596 % / 0.9906 %
||T1||/||T2|| : 8.8878
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 111 | | 0.883337 |
| 5 6 | 2 1 | 112 | | 0.444531 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 7 2 3 | 27 63 | (-) 52441 | -0.026145 |
| 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | -0.032582 |
| 5 5 2 1 | 17 6 1 3 | 62 62 | (-) 52330 | -0.033514 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.198746
Printed all double excitations greater than 0.022362
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.1948 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0952 %
Double Excitation Contribution (+/-): 0.5189 % / 1.3858 %
||T1||/||T2|| : 7.1763
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 111 | | -0.427932 |
| 5 6 | 2 1 | 112 | | 0.864143 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 4 11 2 2 | 99 150 | (-) 21853 | -0.031216 |
| 8 5 7 5 | 6 10 1 2 | 144 149 | (-) 21752 | 0.027790 |
| 1 5 6 1 | 2 7 1 3 | 113 63 | (+) 52527 | 0.036745 |
| 1 5 6 1 | 2 7 1 3 | 113 63 | (-) 52527 | -0.031606 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.198086
Printed all double excitations greater than 0.027603
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.7992 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0000 %
Double Excitation Contribution (+/-): 0.8514 % / 2.1487 %
||T1||/||T2|| : 5.6862
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 | | 0.943871 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 7 12 2 2 | 22 151 | (+) 21922 | -0.044570 |
| 5 5 6 5 | 7 10 1 2 | 117 149 | (+) 21725 | -0.049410 |
| 1 1 6 5 | 24 10 1 2 | 135 151 | (-) 65397 | -0.072405 |
| 1 1 6 5 | 25 10 1 2 | 136 151 | (-) 65398 | -0.062904 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9511
Printed all single excitations greater than 0.196977
Printed all double excitations greater than 0.034641
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= 0.874606
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.304421 8.283719
2 0.705384 19.194473
3 0.874605 23.799207
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -198.501473021910584
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2837 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7499 %
Double Excitation Contribution (+/-): 0.2596 % / 0.9906 %
||T1||/||T2|| : 8.8877
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 111 | | 0.883343 |
| 5 6 | 2 1 | 112 | | 0.444520 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 7 2 3 | 27 63 | (-) 52441 | -0.026145 |
| 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | -0.032582 |
| 5 5 2 1 | 17 6 1 3 | 62 62 | (-) 52330 | -0.033514 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.198746
Printed all double excitations greater than 0.022362
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.1945 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0953 %
Double Excitation Contribution (+/-): 0.5189 % / 1.3858 %
||T1||/||T2|| : 7.1764
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 111 | | -0.427914 |
| 5 6 | 2 1 | 112 | | 0.864155 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 4 11 2 2 | 99 150 | (-) 21853 | -0.031216 |
| 8 5 7 5 | 6 10 1 2 | 144 149 | (-) 21752 | 0.027790 |
| 1 5 6 1 | 2 7 1 3 | 113 63 | (+) 52527 | 0.036744 |
| 1 5 6 1 | 2 7 1 3 | 113 63 | (-) 52527 | -0.031606 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.198086
Printed all double excitations greater than 0.027603
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.7992 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0009 %
Double Excitation Contribution (+/-): 0.8511 % / 2.1480 %
||T1||/||T2|| : 5.6871
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 | | 0.943876 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 7 12 2 2 | 22 151 | (+) 21922 | -0.044566 |
| 5 5 6 5 | 7 10 1 2 | 117 149 | (+) 21725 | -0.049404 |
| 1 1 6 5 | 24 10 1 2 | 135 151 | (-) 65397 | -0.072395 |
| 1 1 6 5 | 25 10 1 2 | 136 151 | (-) 65398 | -0.062899 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9511
Printed all single excitations greater than 0.196978
Printed all double excitations greater than 0.034636
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= 0.705384
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.304578 8.287988
2 0.705282 19.191704
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= 0.705282
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.304578 8.287988
2 0.705282 19.191694
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -198.670795986986747
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2880 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7579 %
Double Excitation Contribution (+/-): 0.2582 % / 0.9839 %
||T1||/||T2|| : 8.9168
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 111 | | 0.883577 |
| 5 6 | 2 1 | 112 | | 0.444153 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 7 2 3 | 27 63 | (-) 52441 | -0.025982 |
| 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | -0.032410 |
| 5 5 2 1 | 17 6 1 3 | 62 62 | (-) 52330 | -0.033391 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.198754
Printed all double excitations greater than 0.022290
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.1917 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1251 %
Double Excitation Contribution (+/-): 0.5103 % / 1.3646 %
||T1||/||T2|| : 7.2343
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 111 | | -0.427336 |
| 5 6 | 2 1 | 112 | | 0.864661 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 4 11 2 2 | 99 150 | (-) 21853 | -0.030698 |
| 8 5 7 5 | 6 10 1 2 | 144 149 | (-) 21752 | 0.027440 |
| 1 5 6 1 | 2 7 1 3 | 113 63 | (+) 52527 | 0.036503 |
| 1 5 6 1 | 2 7 1 3 | 113 63 | (-) 52527 | -0.031433 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.198116
Printed all double excitations greater than 0.027386
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.304578
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.304928 8.297501
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.304928
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.304928 8.297503
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -199.071150169783351
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2975 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7743 %
Double Excitation Contribution (+/-): 0.2553 % / 0.9704 %
||T1||/||T2|| : 8.9769
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 111 | | 0.884038 |
| 5 6 | 2 1 | 112 | | 0.443434 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 7 2 3 | 27 63 | (-) 52441 | -0.025652 |
| 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | -0.032061 |
| 5 5 2 1 | 17 6 1 3 | 62 62 | (-) 52330 | -0.033138 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.198770
Printed all double excitations greater than 0.022142
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 87016
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= 0.899771
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3619065614 9.8479784902
2 0.7213686253 19.6294388202
3 0.8955967306 24.3704267346
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.014171236494150
@@ 3 2 -198.654709172581761
@@ 3 3 -198.480481067246103
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8480 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7271 %
Double Excitation Contribution : 4.2729 %
||T1||/||T2|| : 4.7332
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 119 | | 0.886205 |
| 5 7 | 2 1 | 120 | | 0.404918 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | 0.078445 |
| 7 5 1 1 | 10 17 3 3 | 40 73 | 53914 | 0.072143 |
| 3 5 5 1 | 10 18 1 3 | 91 74 | 54111 | 0.044442 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.195680
Printed all double excitations greater than 0.041342
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.6294 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1435 %
Double Excitation Contribution : 5.8565 %
||T1||/||T2|| : 4.0094
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 119 | | -0.390502 |
| 5 7 | 2 1 | 120 | | 0.873612 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 11 22 2 2 | 26 161 | 23386 | 0.048685 |
| 1 5 3 5 | 1 22 1 2 | 54 161 | 23414 | 0.060258 |
| 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | 0.073806 |
| 8 5 6 5 | 4 21 1 2 | 114 160 | 23328 | -0.048665 |
| 5 5 7 5 | 11 21 1 2 | 129 160 | 23343 | -0.048647 |
| 3 5 5 1 | 10 18 1 3 | 91 74 | 54111 | 0.052838 |
| 3 5 5 1 | 11 18 1 3 | 92 74 | 54112 | 0.071320 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.194055
Printed all double excitations greater than 0.048400
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.3704 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2850 %
Double Excitation Contribution : 8.7150 %
||T1||/||T2|| : 3.2364
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 | | 0.940173 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 19 2 3 | 26 73 | 10538 | 0.061301 |
| 4 1 6 5 | 2 21 1 2 | 113 162 | 66981 | 0.142329 |
| 4 1 6 5 | 3 21 1 2 | 114 162 | 66982 | 0.122916 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.191086
Printed all double excitations greater than 0.059042
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= 0.895597
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.361909 9.848048
2 0.721362 19.629270
3 0.895596 24.370420
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -198.480481318936796
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8480 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7271 %
Double Excitation Contribution : 4.2729 %
||T1||/||T2|| : 4.7332
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 119 | | 0.886210 |
| 5 7 | 2 1 | 120 | | 0.404907 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | 0.078445 |
| 7 5 1 1 | 10 17 3 3 | 40 73 | 53914 | 0.072143 |
| 3 5 5 1 | 10 18 1 3 | 91 74 | 54111 | 0.044441 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.195680
Printed all double excitations greater than 0.041342
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.6293 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1438 %
Double Excitation Contribution : 5.8562 %
||T1||/||T2|| : 4.0095
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 119 | | -0.390480 |
| 5 7 | 2 1 | 120 | | 0.873623 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 11 22 2 2 | 26 161 | 23386 | 0.048683 |
| 1 5 3 5 | 1 22 1 2 | 54 161 | 23414 | 0.060257 |
| 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | 0.073804 |
| 8 5 6 5 | 4 21 1 2 | 114 160 | 23328 | -0.048664 |
| 5 5 7 5 | 11 21 1 2 | 129 160 | 23343 | -0.048646 |
| 3 5 5 1 | 10 18 1 3 | 91 74 | 54111 | 0.052837 |
| 3 5 5 1 | 11 18 1 3 | 92 74 | 54112 | 0.071319 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.194055
Printed all double excitations greater than 0.048399
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.3704 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2882 %
Double Excitation Contribution : 8.7118 %
||T1||/||T2|| : 3.2371
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 | | 0.940190 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 19 2 3 | 26 73 | 10538 | 0.061283 |
| 4 1 6 5 | 2 21 1 2 | 113 162 | 66981 | 0.142302 |
| 4 1 6 5 | 3 21 1 2 | 114 162 | 66982 | 0.122900 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.191090
Printed all double excitations greater than 0.059032
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= 0.721362
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.362074 9.852542
2 0.721284 19.627148
Converged root to diff. 0.000078 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -198.654793358487154
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8525 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7535 %
Double Excitation Contribution : 4.2465 %
||T1||/||T2|| : 4.7486
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 119 | | 0.886530 |
| 5 7 | 2 1 | 120 | | 0.404540 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | 0.078081 |
| 7 5 1 1 | 10 17 3 3 | 40 73 | 53914 | 0.071877 |
| 3 5 5 1 | 10 18 1 3 | 91 74 | 54111 | 0.044258 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.195707
Printed all double excitations greater than 0.041214
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.6271 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2350 %
Double Excitation Contribution : 5.7650 %
||T1||/||T2|| : 4.0430
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 119 | | -0.389951 |
| 5 7 | 2 1 | 120 | | 0.874396 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 11 22 2 2 | 26 161 | 23386 | 0.048316 |
| 1 5 3 5 | 1 22 1 2 | 54 161 | 23414 | 0.059204 |
| 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | 0.072721 |
| 3 5 5 1 | 10 18 1 3 | 91 74 | 54111 | 0.052566 |
| 3 5 5 1 | 11 18 1 3 | 92 74 | 54112 | 0.071074 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.194149
Printed all double excitations greater than 0.048021
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.362074
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.362397 9.861332
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.362397
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.362397 9.861327
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -199.013680673674600
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8613 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8009 %
Double Excitation Contribution : 4.1991 %
||T1||/||T2|| : 4.7765
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 119 | | 0.887084 |
| 5 7 | 2 1 | 120 | | 0.403922 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | 0.077408 |
| 7 5 1 1 | 10 17 3 3 | 40 73 | 53914 | 0.071387 |
| 3 5 5 1 | 10 18 1 3 | 91 74 | 54111 | 0.043912 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.195756
Printed all double excitations greater than 0.040983
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 173886
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= 0.878062
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3044221696 8.2837486197
2 0.7053973188 19.1948374614
3 0.8746060469 23.7992411741
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.071655628260174
@@ 3 2 -198.670680479127839
@@ 3 3 -198.501471751002413
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2837 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7499 %
Double Excitation Contribution (+/-): 0.2596 % / 0.9906 %
||T1||/||T2|| : 8.8878
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 119 | | 0.883337 |
| 5 7 | 2 1 | 120 | | 0.444531 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | -0.032582 |
| 7 5 1 1 | 10 17 3 3 | 40 73 | (-) 53914 | -0.033514 |
| 7 5 1 1 | 5 18 2 3 | 20 74 | (-) 54040 | -0.026145 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.198746
Printed all double excitations greater than 0.022362
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.1948 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0952 %
Double Excitation Contribution (+/-): 0.5189 % / 1.3858 %
||T1||/||T2|| : 7.1763
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 119 | | -0.427932 |
| 5 7 | 2 1 | 120 | | 0.864143 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 1 22 1 2 | 54 161 | (-) 23414 | -0.031216 |
| 5 5 7 5 | 11 21 1 2 | 129 160 | (-) 23343 | 0.027790 |
| 3 5 5 1 | 10 18 1 3 | 91 74 | (+) 54111 | 0.036745 |
| 3 5 5 1 | 10 18 1 3 | 91 74 | (-) 54111 | -0.031606 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.198086
Printed all double excitations greater than 0.027603
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.7992 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0000 %
Double Excitation Contribution (+/-): 0.8514 % / 2.1487 %
||T1||/||T2|| : 5.6862
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 | | 0.943871 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 7 21 1 2 | 87 160 | (+) 23301 | -0.049410 |
| 5 5 7 5 | 20 22 1 2 | 138 161 | (+) 23498 | -0.044570 |
| 4 1 6 5 | 2 21 1 2 | 113 162 | (-) 66981 | -0.072405 |
| 4 1 6 5 | 3 21 1 2 | 114 162 | (-) 66982 | -0.062904 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9511
Printed all single excitations greater than 0.196977
Printed all double excitations greater than 0.034641
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= 0.874606
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.304421 8.283719
2 0.705384 19.194473
3 0.874605 23.799207
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -198.501473021910613
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2837 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7499 %
Double Excitation Contribution (+/-): 0.2596 % / 0.9906 %
||T1||/||T2|| : 8.8877
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 119 | | 0.883343 |
| 5 7 | 2 1 | 120 | | 0.444520 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | -0.032582 |
| 7 5 1 1 | 10 17 3 3 | 40 73 | (-) 53914 | -0.033514 |
| 7 5 1 1 | 5 18 2 3 | 20 74 | (-) 54040 | -0.026145 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.198746
Printed all double excitations greater than 0.022362
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.1945 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0953 %
Double Excitation Contribution (+/-): 0.5189 % / 1.3858 %
||T1||/||T2|| : 7.1764
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 119 | | -0.427914 |
| 5 7 | 2 1 | 120 | | 0.864155 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 1 22 1 2 | 54 161 | (-) 23414 | -0.031216 |
| 5 5 7 5 | 11 21 1 2 | 129 160 | (-) 23343 | 0.027790 |
| 3 5 5 1 | 10 18 1 3 | 91 74 | (+) 54111 | 0.036744 |
| 3 5 5 1 | 10 18 1 3 | 91 74 | (-) 54111 | -0.031606 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.198086
Printed all double excitations greater than 0.027603
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.7992 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0009 %
Double Excitation Contribution (+/-): 0.8511 % / 2.1480 %
||T1||/||T2|| : 5.6871
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 | | 0.943876 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 7 21 1 2 | 87 160 | (+) 23301 | -0.049404 |
| 5 5 7 5 | 20 22 1 2 | 138 161 | (+) 23498 | -0.044566 |
| 4 1 6 5 | 2 21 1 2 | 113 162 | (-) 66981 | -0.072395 |
| 4 1 6 5 | 3 21 1 2 | 114 162 | (-) 66982 | -0.062899 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9511
Printed all single excitations greater than 0.196978
Printed all double excitations greater than 0.034636
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= 0.705384
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.304578 8.287988
2 0.705282 19.191704
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= 0.705282
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.304578 8.287988
2 0.705282 19.191694
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -198.670795986986803
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2880 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7579 %
Double Excitation Contribution (+/-): 0.2582 % / 0.9839 %
||T1||/||T2|| : 8.9168
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 119 | | 0.883577 |
| 5 7 | 2 1 | 120 | | 0.444153 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | -0.032410 |
| 7 5 1 1 | 10 17 3 3 | 40 73 | (-) 53914 | -0.033391 |
| 7 5 1 1 | 5 18 2 3 | 20 74 | (-) 54040 | -0.025982 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.198754
Printed all double excitations greater than 0.022290
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.1917 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1251 %
Double Excitation Contribution (+/-): 0.5103 % / 1.3646 %
||T1||/||T2|| : 7.2343
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 119 | | -0.427336 |
| 5 7 | 2 1 | 120 | | 0.864661 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 1 22 1 2 | 54 161 | (-) 23414 | -0.030698 |
| 5 5 7 5 | 11 21 1 2 | 129 160 | (-) 23343 | 0.027440 |
| 3 5 5 1 | 10 18 1 3 | 91 74 | (+) 54111 | 0.036503 |
| 3 5 5 1 | 10 18 1 3 | 91 74 | (-) 54111 | -0.031433 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.198116
Printed all double excitations greater than 0.027386
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.304578
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.304928 8.297501
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.304928
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.304928 8.297503
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -199.071150169783408
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2975 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7743 %
Double Excitation Contribution (+/-): 0.2553 % / 0.9704 %
||T1||/||T2|| : 8.9769
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 119 | | 0.884038 |
| 5 7 | 2 1 | 120 | | 0.443434 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | -0.032061 |
| 7 5 1 1 | 10 17 3 3 | 40 73 | (-) 53914 | -0.033138 |
| 7 5 1 1 | 5 18 2 3 | 20 74 | (-) 54040 | -0.025652 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.198770
Printed all double excitations greater than 0.022142
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 82232
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= 0.933151
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7420995350 20.1935555676
2 0.8751535041 23.8141382434
3 0.8757056918 23.8291640337
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.633978262936324
@@ 4 2 -198.500924293764655
@@ 4 3 -198.500372106112934
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.1936 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0304 %
Double Excitation Contribution : 98.9696 %
||T1||/||T2|| : 0.1020
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 86 | | -0.070025 |
| 7 6 | 1 1 | 71 | | -0.070025 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | -0.795089 |
| 8 5 6 6 | 2 9 1 1 | 112 119 | 17340 | -0.364039 |
| 8 5 6 6 | 1 10 1 1 | 111 120 | 17485 | -0.364039 |
| 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | 0.207612 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.020302
Printed all double excitations greater than 0.198967
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.8141 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4420 %
Double Excitation Contribution : 4.5580 %
||T1||/||T2|| : 4.5760
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 86 | | -0.671728 |
| 7 6 | 1 1 | 71 | | 0.671728 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | -0.042930 |
| 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | -0.042930 |
| 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | 0.042930 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | 0.042930 |
| 8 5 1 1 | 1 21 2 2 | 9 49 | 67141 | 0.044560 |
| 8 5 1 1 | 2 21 2 2 | 10 49 | 67142 | 0.046838 |
| 3 5 6 1 | 9 22 1 3 | 79 78 | 70111 | -0.044560 |
| 3 5 6 1 | 10 22 1 3 | 80 78 | 70112 | -0.046838 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9582
Printed all single excitations greater than 0.195389
Printed all double excitations greater than 0.042699
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.8292 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1545 %
Double Excitation Contribution : 5.8455 %
||T1||/||T2|| : 4.0134
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 86 | | 0.667855 |
| 7 6 | 1 1 | 71 | | 0.667855 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | -0.093653 |
| 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | -0.048436 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | -0.048436 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9516
Printed all single excitations greater than 0.194067
Printed all double excitations greater than 0.048355
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= 0.875706
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.744003 20.245362
2 0.875085 23.812265
3 0.875669 23.828167
Converged root to diff. 0.000037 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -198.500408728400345
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.2454 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0644 %
Double Excitation Contribution : 98.9356 %
||T1||/||T2|| : 0.1037
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 86 | | -0.071220 |
| 7 6 | 1 1 | 71 | | -0.071220 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | -0.794171 |
| 8 5 6 6 | 2 9 1 1 | 112 119 | 17340 | -0.364309 |
| 8 5 6 6 | 1 10 1 1 | 111 120 | 17485 | -0.364309 |
| 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | 0.208639 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.020634
Printed all double excitations greater than 0.198933
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.8123 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4594 %
Double Excitation Contribution : 4.5406 %
||T1||/||T2|| : 4.5851
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 86 | | -0.671807 |
| 7 6 | 1 1 | 71 | | 0.671807 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | -0.042783 |
| 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | -0.042783 |
| 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | 0.042783 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | 0.042783 |
| 8 5 1 1 | 1 21 2 2 | 9 49 | 67141 | 0.044476 |
| 8 5 1 1 | 2 21 2 2 | 10 49 | 67142 | 0.046774 |
| 3 5 6 1 | 9 22 1 3 | 79 78 | 70111 | -0.044476 |
| 3 5 6 1 | 10 22 1 3 | 80 78 | 70112 | -0.046774 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9583
Printed all single excitations greater than 0.195407
Printed all double excitations greater than 0.042617
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.8282 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1493 %
Double Excitation Contribution : 5.8507 %
||T1||/||T2|| : 4.0115
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 86 | | 0.667837 |
| 7 6 | 1 1 | 71 | | 0.667837 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | -0.094554 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9492
Printed all single excitations greater than 0.194061
Printed all double excitations greater than 0.048377
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= 0.875085
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.744024 20.245914
2 0.875083 23.812232
Converged root to diff. 0.000001 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -198.500994340354083
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.2459 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0644 %
Double Excitation Contribution : 98.9356 %
||T1||/||T2|| : 0.1037
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 86 | | -0.071220 |
| 7 6 | 1 1 | 71 | | -0.071220 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | -0.794171 |
| 8 5 6 6 | 2 9 1 1 | 112 119 | 17340 | -0.364309 |
| 8 5 6 6 | 1 10 1 1 | 111 120 | 17485 | -0.364309 |
| 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | 0.208639 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.020634
Printed all double excitations greater than 0.198933
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.8122 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4594 %
Double Excitation Contribution : 4.5406 %
||T1||/||T2|| : 4.5851
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 86 | | -0.671807 |
| 7 6 | 1 1 | 71 | | 0.671807 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | -0.042783 |
| 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | -0.042783 |
| 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | 0.042783 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | 0.042783 |
| 8 5 1 1 | 1 21 2 2 | 9 49 | 67141 | 0.044476 |
| 8 5 1 1 | 2 21 2 2 | 10 49 | 67142 | 0.046774 |
| 3 5 6 1 | 9 22 1 3 | 79 78 | 70111 | -0.044476 |
| 3 5 6 1 | 10 22 1 3 | 80 78 | 70112 | -0.046774 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9583
Printed all single excitations greater than 0.195407
Printed all double excitations greater than 0.042617
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.744024
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.748170 20.358749
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.748170
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.748043 20.355289
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.748043
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.748047 20.355395
Converged root to diff. -0.000004 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -198.628030757998772
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.3554 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.1441 %
Double Excitation Contribution : 98.8559 %
||T1||/||T2|| : 0.1076
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 86 | | -0.073936 |
| 7 6 | 1 1 | 71 | | -0.073936 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | -0.792219 |
| 8 5 6 6 | 2 9 1 1 | 112 119 | 17340 | -0.364845 |
| 8 5 6 6 | 1 10 1 1 | 111 120 | 17485 | -0.364845 |
| 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | 0.210772 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.021393
Printed all double excitations greater than 0.198853
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 164364
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= 0.909732
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7094768222 19.3058463971
2 0.8582474185 23.3541002533
3 0.8761741790 23.8419122184
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.666600975682627
@@ 4 2 -198.517830379340069
@@ 4 3 -198.499903618932393
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.3058 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.6632 %
Double Excitation Contribution (+/-): 0.3924 % / 96.9444 %
||T1||/||T2|| : 0.1654
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 86 | | 0.111641 |
| 7 6 | 1 1 | 71 | | -0.111641 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | -0.802274 |
| 8 5 6 6 | 2 9 1 1 | 112 119 | (-) 17340 | -0.362148 |
| 8 5 6 6 | 1 10 1 1 | 111 120 | (-) 17485 | -0.362148 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.032639
Printed all double excitations greater than 0.197319
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.3541 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5747 %
Double Excitation Contribution (+/-): 0.3795 % / 1.0458 %
||T1||/||T2|| : 8.3163
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 | | -0.204632 |
| 3 2 | 1 1 | 25 | | -0.204632 |
| 6 7 | 1 1 | 86 | | 0.668749 |
| 7 6 | 1 1 | 71 | | 0.668749 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 2 3 | 96 32 | (-) 4622 | 0.005727 |
| 8 2 6 1 | 1 1 1 3 | 111 31 | (-) 4491 | 0.005201 |
| 7 1 5 2 | 1 1 2 1 | 96 46 | (-) 6666 | 0.005204 |
| 7 1 5 2 | 1 9 2 1 | 96 54 | (+) 7834 | 0.004926 |
| 7 1 5 2 | 1 11 2 1 | 96 56 | (-) 8126 | -0.004818 |
| 3 6 1 5 | 2 1 3 2 | 32 96 | (-) 13902 | -0.005727 |
| 4 6 2 5 | 1 1 1 2 | 46 96 | (+) 13916 | 0.004926 |
| 4 6 2 5 | 3 1 1 2 | 48 96 | (-) 13918 | -0.004818 |
| 1 6 3 5 | 20 1 1 2 | 73 96 | (-) 13943 | -0.005204 |
| 8 6 6 5 | 1 1 1 2 | 111 96 | (-) 13981 | 0.006005 |
| 5 6 7 5 | 21 1 1 2 | 139 96 | (-) 14009 | -0.005369 |
| 3 5 1 6 | 1 9 3 1 | 31 119 | (-) 17259 | -0.005201 |
| 7 5 5 6 | 1 1 2 1 | 96 111 | (-) 16156 | 0.005369 |
| 7 5 5 6 | 1 9 2 1 | 96 119 | (-) 17324 | -0.006005 |
| 4 1 1 1 | 8 25 1 2 | 8 52 | (+) 26424 | -0.006090 |
| 2 1 3 1 | 9 27 1 3 | 48 81 | (+) 29364 | -0.006090 |
| 4 5 1 5 | 2 28 3 1 | 18 139 | (-) 35134 | 0.006410 |
| 3 5 2 5 | 6 1 1 2 | 30 140 | (+) 35246 | -0.005866 |
| 3 5 2 5 | 6 1 1 2 | 30 140 | (-) 35246 | 0.012329 |
| 3 5 2 5 | 8 1 1 2 | 32 140 | (-) 35248 | 0.006207 |
| 2 5 3 5 | 6 28 1 1 | 45 139 | (+) 35161 | -0.008422 |
| 2 5 3 5 | 6 28 1 1 | 45 139 | (-) 35161 | 0.012313 |
| 2 5 3 5 | 7 28 1 1 | 46 139 | (+) 35162 | -0.007618 |
| 2 5 3 5 | 7 28 1 1 | 46 139 | (-) 35162 | 0.009614 |
| 2 5 3 5 | 10 28 1 1 | 49 139 | (+) 35165 | -0.005025 |
| 2 5 3 5 | 10 28 1 1 | 49 139 | (-) 35165 | 0.006616 |
| 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | 0.019985 |
| 8 5 5 5 | 5 1 1 2 | 59 140 | (-) 35275 | 0.008697 |
| 7 5 6 5 | 2 28 1 1 | 72 139 | (+) 35188 | 0.005976 |
| 7 5 6 5 | 2 28 1 1 | 72 139 | (-) 35188 | -0.018647 |
| 7 5 6 5 | 3 28 1 1 | 73 139 | (+) 35189 | -0.007647 |
| 7 5 6 5 | 4 28 1 1 | 74 139 | (-) 35190 | 0.008408 |
| 7 5 6 5 | 3 1 1 2 | 73 140 | (-) 35289 | 0.017179 |
| 7 5 6 5 | 4 1 1 2 | 74 140 | (+) 35290 | -0.007204 |
| 7 5 6 5 | 4 1 1 2 | 74 140 | (-) 35290 | 0.007400 |
| 6 5 7 5 | 2 28 1 1 | 87 139 | (+) 35203 | 0.013075 |
| 6 5 7 5 | 2 28 1 1 | 87 139 | (-) 35203 | -0.016516 |
| 6 5 7 5 | 4 28 1 1 | 89 139 | (+) 35205 | -0.006963 |
| 6 5 7 5 | 4 28 1 1 | 89 139 | (-) 35205 | 0.007088 |
| 4 6 1 6 | 1 2 1 1 | 1 169 | (+) 38117 | -0.007618 |
| 4 6 1 6 | 1 2 1 1 | 1 169 | (-) 38117 | 0.009614 |
| 4 6 1 6 | 4 2 1 1 | 4 169 | (+) 38120 | -0.005025 |
| 4 6 1 6 | 4 2 1 1 | 4 169 | (-) 38120 | 0.006616 |
| 4 6 1 6 | 5 3 2 1 | 13 170 | (-) 38229 | 0.017179 |
| 4 6 1 6 | 6 3 2 1 | 14 170 | (-) 38230 | 0.007400 |
| 4 6 1 6 | 2 5 2 1 | 10 172 | (+) 38426 | 0.007204 |
| 3 6 2 6 | 3 2 1 1 | 27 169 | (+) 38143 | 0.013075 |
| 3 6 2 6 | 3 2 1 1 | 27 169 | (-) 38143 | -0.016516 |
| 3 6 2 6 | 5 2 1 1 | 29 169 | (+) 38145 | -0.006963 |
| 3 6 2 6 | 5 2 1 1 | 29 169 | (-) 38145 | 0.007088 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | 0.019985 |
| 3 6 2 6 | 5 3 1 1 | 29 170 | (-) 38245 | 0.008697 |
| 2 6 3 6 | 3 2 1 1 | 42 169 | (+) 38158 | 0.005976 |
| 2 6 3 6 | 3 2 1 1 | 42 169 | (-) 38158 | -0.018647 |
| 2 6 3 6 | 4 2 1 1 | 43 169 | (+) 38159 | -0.007647 |
| 2 6 3 6 | 5 2 1 1 | 44 169 | (-) 38160 | 0.008408 |
| 7 6 6 6 | 3 1 1 1 | 73 168 | (-) 38089 | 0.006410 |
| 7 6 6 6 | 15 2 1 1 | 85 169 | (+) 38201 | -0.005866 |
| 7 6 6 6 | 15 2 1 1 | 85 169 | (-) 38201 | 0.012329 |
| 6 6 7 6 | 15 1 1 1 | 100 168 | (+) 38116 | -0.008422 |
| 6 6 7 6 | 15 1 1 1 | 100 168 | (-) 38116 | 0.012313 |
| 6 6 7 6 | 2 2 1 1 | 87 169 | (-) 38203 | 0.006207 |
| 8 5 1 1 | 1 21 2 2 | 9 49 | (+) 67141 | 0.018562 |
| 8 5 1 1 | 1 21 2 2 | 9 49 | (-) 67141 | -0.021312 |
| 8 5 1 1 | 2 21 2 2 | 10 49 | (+) 67142 | 0.018470 |
| 8 5 1 1 | 2 21 2 2 | 10 49 | (-) 67142 | -0.022881 |
| 8 5 1 1 | 5 21 2 2 | 13 49 | (-) 67145 | 0.006600 |
| 8 5 1 1 | 5 22 3 2 | 21 50 | (-) 67253 | -0.012327 |
| 8 5 1 1 | 6 22 3 2 | 22 50 | (-) 67254 | -0.007968 |
| 8 5 1 1 | 7 22 3 2 | 23 50 | (-) 67255 | 0.007936 |
| 8 5 1 1 | 6 23 3 3 | 22 79 | (-) 70154 | 0.006896 |
| 8 5 1 1 | 6 24 1 3 | 6 80 | (-) 70238 | -0.012327 |
| 8 5 1 1 | 7 24 1 3 | 7 80 | (-) 70239 | -0.007968 |
| 8 5 1 1 | 8 24 1 3 | 8 80 | (-) 70240 | 0.007936 |
| 7 5 2 1 | 13 21 1 2 | 37 49 | (-) 67169 | 0.006896 |
| 7 5 2 1 | 12 22 1 2 | 36 50 | (-) 67268 | -0.008980 |
| 7 5 2 1 | 13 22 1 2 | 37 50 | (-) 67269 | -0.006223 |
| 7 5 2 1 | 14 22 1 2 | 38 50 | (-) 67270 | 0.005848 |
| 6 5 3 1 | 12 22 1 3 | 51 78 | (-) 70083 | 0.008357 |
| 4 5 5 1 | 2 23 2 3 | 64 79 | (-) 70196 | 0.006395 |
| 3 5 6 1 | 11 20 1 2 | 81 48 | (-) 67113 | 0.008357 |
| 3 5 6 1 | 9 22 1 3 | 79 78 | (+) 70111 | 0.018562 |
| 3 5 6 1 | 9 22 1 3 | 79 78 | (-) 70111 | -0.021312 |
| 3 5 6 1 | 10 22 1 3 | 80 78 | (+) 70112 | 0.018470 |
| 3 5 6 1 | 10 22 1 3 | 80 78 | (-) 70112 | -0.022881 |
| 3 5 6 1 | 13 22 1 3 | 83 78 | (-) 70115 | 0.006600 |
| 2 5 7 1 | 9 21 1 2 | 94 49 | (-) 67226 | 0.006395 |
| 2 5 7 1 | 6 23 1 3 | 91 79 | (-) 70223 | -0.008980 |
| 2 5 7 1 | 7 23 1 3 | 92 79 | (-) 70224 | -0.006223 |
| 2 5 7 1 | 8 23 1 3 | 93 79 | (-) 70225 | 0.005848 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.198570
Printed all double excitations greater than 0.004775
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.8419 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2024 %
Double Excitation Contribution (+/-): 0.4283 % / 1.3694 %
||T1||/||T2|| : 7.3912
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 86 | | -0.680424 |
| 7 6 | 1 1 | 71 | | 0.680424 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | -0.041317 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9632
Printed all single excitations greater than 0.198194
Printed all double excitations greater than 0.026815
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= 0.876174
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.710699 19.339108
2 0.858207 23.353012
3 0.876146 23.841156
Converged root to diff. 0.000028 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -198.499931410899819
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.3391 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.7100 %
Double Excitation Contribution (+/-): 0.3918 % / 96.8982 %
||T1||/||T2|| : 0.1669
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 86 | | 0.112671 |
| 7 6 | 1 1 | 71 | | -0.112671 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | -0.801614 |
| 8 5 6 6 | 2 9 1 1 | 112 119 | (-) 17340 | -0.362297 |
| 8 5 6 6 | 1 10 1 1 | 111 120 | (-) 17485 | -0.362297 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.032924
Printed all double excitations greater than 0.197271
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.3530 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5776 %
Double Excitation Contribution (+/-): 0.3787 % / 1.0437 %
||T1||/||T2|| : 8.3250
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 | | -0.204591 |
| 3 2 | 1 1 | 25 | | -0.204591 |
| 6 7 | 1 1 | 86 | | 0.668774 |
| 7 6 | 1 1 | 71 | | 0.668774 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 2 3 | 96 32 | (-) 4622 | 0.005724 |
| 8 2 6 1 | 1 1 1 3 | 111 31 | (-) 4491 | 0.005194 |
| 7 1 5 2 | 1 1 2 1 | 96 46 | (-) 6666 | 0.005200 |
| 7 1 5 2 | 1 9 2 1 | 96 54 | (+) 7834 | 0.004917 |
| 7 1 5 2 | 1 11 2 1 | 96 56 | (-) 8126 | -0.004814 |
| 3 6 1 5 | 2 1 3 2 | 32 96 | (-) 13902 | -0.005724 |
| 4 6 2 5 | 1 1 1 2 | 46 96 | (+) 13916 | 0.004917 |
| 4 6 2 5 | 3 1 1 2 | 48 96 | (-) 13918 | -0.004814 |
| 1 6 3 5 | 20 1 1 2 | 73 96 | (-) 13943 | -0.005200 |
| 8 6 6 5 | 1 1 1 2 | 111 96 | (-) 13981 | 0.006001 |
| 5 6 7 5 | 21 1 1 2 | 139 96 | (-) 14009 | -0.005366 |
| 3 5 1 6 | 1 9 3 1 | 31 119 | (-) 17259 | -0.005194 |
| 7 5 5 6 | 1 1 2 1 | 96 111 | (-) 16156 | 0.005366 |
| 7 5 5 6 | 1 9 2 1 | 96 119 | (-) 17324 | -0.006001 |
| 4 1 1 1 | 8 25 1 2 | 8 52 | (+) 26424 | -0.006083 |
| 2 1 3 1 | 9 27 1 3 | 48 81 | (+) 29364 | -0.006083 |
| 4 5 1 5 | 2 28 3 1 | 18 139 | (-) 35134 | 0.006404 |
| 3 5 2 5 | 6 1 1 2 | 30 140 | (+) 35246 | -0.005862 |
| 3 5 2 5 | 6 1 1 2 | 30 140 | (-) 35246 | 0.012321 |
| 3 5 2 5 | 8 1 1 2 | 32 140 | (-) 35248 | 0.006203 |
| 2 5 3 5 | 6 28 1 1 | 45 139 | (+) 35161 | -0.008405 |
| 2 5 3 5 | 6 28 1 1 | 45 139 | (-) 35161 | 0.012293 |
| 2 5 3 5 | 7 28 1 1 | 46 139 | (+) 35162 | -0.007607 |
| 2 5 3 5 | 7 28 1 1 | 46 139 | (-) 35162 | 0.009601 |
| 2 5 3 5 | 10 28 1 1 | 49 139 | (+) 35165 | -0.005022 |
| 2 5 3 5 | 10 28 1 1 | 49 139 | (-) 35165 | 0.006613 |
| 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | 0.019949 |
| 8 5 5 5 | 5 1 1 2 | 59 140 | (-) 35275 | 0.008694 |
| 7 5 6 5 | 2 28 1 1 | 72 139 | (+) 35188 | 0.005966 |
| 7 5 6 5 | 2 28 1 1 | 72 139 | (-) 35188 | -0.018615 |
| 7 5 6 5 | 3 28 1 1 | 73 139 | (+) 35189 | -0.007641 |
| 7 5 6 5 | 4 28 1 1 | 74 139 | (-) 35190 | 0.008406 |
| 7 5 6 5 | 3 1 1 2 | 73 140 | (-) 35289 | 0.017146 |
| 7 5 6 5 | 4 1 1 2 | 74 140 | (+) 35290 | -0.007198 |
| 7 5 6 5 | 4 1 1 2 | 74 140 | (-) 35290 | 0.007397 |
| 6 5 7 5 | 2 28 1 1 | 87 139 | (+) 35203 | 0.013045 |
| 6 5 7 5 | 2 28 1 1 | 87 139 | (-) 35203 | -0.016486 |
| 6 5 7 5 | 4 28 1 1 | 89 139 | (+) 35205 | -0.006958 |
| 6 5 7 5 | 4 28 1 1 | 89 139 | (-) 35205 | 0.007086 |
| 4 6 1 6 | 1 2 1 1 | 1 169 | (+) 38117 | -0.007607 |
| 4 6 1 6 | 1 2 1 1 | 1 169 | (-) 38117 | 0.009601 |
| 4 6 1 6 | 4 2 1 1 | 4 169 | (+) 38120 | -0.005022 |
| 4 6 1 6 | 4 2 1 1 | 4 169 | (-) 38120 | 0.006613 |
| 4 6 1 6 | 5 3 2 1 | 13 170 | (-) 38229 | 0.017146 |
| 4 6 1 6 | 6 3 2 1 | 14 170 | (-) 38230 | 0.007397 |
| 4 6 1 6 | 2 5 2 1 | 10 172 | (+) 38426 | 0.007198 |
| 3 6 2 6 | 3 2 1 1 | 27 169 | (+) 38143 | 0.013045 |
| 3 6 2 6 | 3 2 1 1 | 27 169 | (-) 38143 | -0.016486 |
| 3 6 2 6 | 5 2 1 1 | 29 169 | (+) 38145 | -0.006958 |
| 3 6 2 6 | 5 2 1 1 | 29 169 | (-) 38145 | 0.007086 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | 0.019949 |
| 3 6 2 6 | 5 3 1 1 | 29 170 | (-) 38245 | 0.008694 |
| 2 6 3 6 | 3 2 1 1 | 42 169 | (+) 38158 | 0.005966 |
| 2 6 3 6 | 3 2 1 1 | 42 169 | (-) 38158 | -0.018615 |
| 2 6 3 6 | 4 2 1 1 | 43 169 | (+) 38159 | -0.007641 |
| 2 6 3 6 | 5 2 1 1 | 44 169 | (-) 38160 | 0.008406 |
| 7 6 6 6 | 3 1 1 1 | 73 168 | (-) 38089 | 0.006404 |
| 7 6 6 6 | 15 2 1 1 | 85 169 | (+) 38201 | -0.005862 |
| 7 6 6 6 | 15 2 1 1 | 85 169 | (-) 38201 | 0.012321 |
| 6 6 7 6 | 15 1 1 1 | 100 168 | (+) 38116 | -0.008405 |
| 6 6 7 6 | 15 1 1 1 | 100 168 | (-) 38116 | 0.012293 |
| 6 6 7 6 | 2 2 1 1 | 87 169 | (-) 38203 | 0.006203 |
| 8 5 1 1 | 1 21 2 2 | 9 49 | (+) 67141 | 0.018541 |
| 8 5 1 1 | 1 21 2 2 | 9 49 | (-) 67141 | -0.021293 |
| 8 5 1 1 | 2 21 2 2 | 10 49 | (+) 67142 | 0.018454 |
| 8 5 1 1 | 2 21 2 2 | 10 49 | (-) 67142 | -0.022865 |
| 8 5 1 1 | 5 21 2 2 | 13 49 | (-) 67145 | 0.006600 |
| 8 5 1 1 | 5 22 3 2 | 21 50 | (-) 67253 | -0.012305 |
| 8 5 1 1 | 6 22 3 2 | 22 50 | (-) 67254 | -0.007960 |
| 8 5 1 1 | 7 22 3 2 | 23 50 | (-) 67255 | 0.007935 |
| 8 5 1 1 | 6 23 3 3 | 22 79 | (-) 70154 | 0.006886 |
| 8 5 1 1 | 6 24 1 3 | 6 80 | (-) 70238 | -0.012305 |
| 8 5 1 1 | 7 24 1 3 | 7 80 | (-) 70239 | -0.007960 |
| 8 5 1 1 | 8 24 1 3 | 8 80 | (-) 70240 | 0.007935 |
| 7 5 2 1 | 13 21 1 2 | 37 49 | (-) 67169 | 0.006886 |
| 7 5 2 1 | 12 22 1 2 | 36 50 | (-) 67268 | -0.008962 |
| 7 5 2 1 | 13 22 1 2 | 37 50 | (-) 67269 | -0.006216 |
| 7 5 2 1 | 14 22 1 2 | 38 50 | (-) 67270 | 0.005847 |
| 6 5 3 1 | 12 22 1 3 | 51 78 | (-) 70083 | 0.008350 |
| 4 5 5 1 | 2 23 2 3 | 64 79 | (-) 70196 | 0.006386 |
| 3 5 6 1 | 11 20 1 2 | 81 48 | (-) 67113 | 0.008350 |
| 3 5 6 1 | 9 22 1 3 | 79 78 | (+) 70111 | 0.018541 |
| 3 5 6 1 | 9 22 1 3 | 79 78 | (-) 70111 | -0.021293 |
| 3 5 6 1 | 10 22 1 3 | 80 78 | (+) 70112 | 0.018454 |
| 3 5 6 1 | 10 22 1 3 | 80 78 | (-) 70112 | -0.022865 |
| 3 5 6 1 | 13 22 1 3 | 83 78 | (-) 70115 | 0.006600 |
| 2 5 7 1 | 9 21 1 2 | 94 49 | (-) 67226 | 0.006386 |
| 2 5 7 1 | 6 23 1 3 | 91 79 | (-) 70223 | -0.008962 |
| 2 5 7 1 | 7 23 1 3 | 92 79 | (-) 70224 | -0.006216 |
| 2 5 7 1 | 8 23 1 3 | 93 79 | (-) 70225 | 0.005847 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.198573
Printed all double excitations greater than 0.004771
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.8412 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2043 %
Double Excitation Contribution (+/-): 0.4272 % / 1.3685 %
||T1||/||T2|| : 7.3952
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 86 | | -0.680434 |
| 7 6 | 1 1 | 71 | | 0.680434 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | -0.041493 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9632
Printed all single excitations greater than 0.198196
Printed all double excitations greater than 0.026801
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= 0.858207
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.711345 19.356676
2 0.858186 23.352428
Converged root to diff. 0.000021 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -198.517891822622374
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.3567 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.7352 %
Double Excitation Contribution (+/-): 0.3913 % / 96.8735 %
||T1||/||T2|| : 0.1677
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 86 | | 0.113220 |
| 7 6 | 1 1 | 71 | | -0.113220 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | -0.801247 |
| 8 5 6 6 | 2 9 1 1 | 112 119 | (-) 17340 | -0.362390 |
| 8 5 6 6 | 1 10 1 1 | 111 120 | (-) 17485 | -0.362390 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.033077
Printed all double excitations greater than 0.197246
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.3524 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5795 %
Double Excitation Contribution (+/-): 0.3782 % / 1.0423 %
||T1||/||T2|| : 8.3305
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 | | -0.204574 |
| 3 2 | 1 1 | 25 | | -0.204574 |
| 6 7 | 1 1 | 86 | | 0.668786 |
| 7 6 | 1 1 | 71 | | 0.668786 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 2 3 | 96 32 | (-) 4622 | 0.005723 |
| 8 2 6 1 | 1 1 1 3 | 111 31 | (-) 4491 | 0.005187 |
| 7 1 5 2 | 1 1 2 1 | 96 46 | (-) 6666 | 0.005198 |
| 7 1 5 2 | 1 9 2 1 | 96 54 | (+) 7834 | 0.004913 |
| 7 1 5 2 | 1 11 2 1 | 96 56 | (-) 8126 | -0.004813 |
| 3 6 1 5 | 2 1 3 2 | 32 96 | (-) 13902 | -0.005723 |
| 4 6 2 5 | 1 1 1 2 | 46 96 | (+) 13916 | 0.004913 |
| 4 6 2 5 | 3 1 1 2 | 48 96 | (-) 13918 | -0.004813 |
| 1 6 3 5 | 20 1 1 2 | 73 96 | (-) 13943 | -0.005198 |
| 8 6 6 5 | 1 1 1 2 | 111 96 | (-) 13981 | 0.005998 |
| 5 6 7 5 | 21 1 1 2 | 139 96 | (-) 14009 | -0.005365 |
| 3 5 1 6 | 1 9 3 1 | 31 119 | (-) 17259 | -0.005187 |
| 7 5 5 6 | 1 1 2 1 | 96 111 | (-) 16156 | 0.005365 |
| 7 5 5 6 | 1 9 2 1 | 96 119 | (-) 17324 | -0.005998 |
| 4 1 1 1 | 8 25 1 2 | 8 52 | (+) 26424 | -0.006081 |
| 2 1 3 1 | 9 27 1 3 | 48 81 | (+) 29364 | -0.006081 |
| 4 5 1 5 | 2 28 3 1 | 18 139 | (-) 35134 | 0.006400 |
| 3 5 2 5 | 6 1 1 2 | 30 140 | (+) 35246 | -0.005859 |
| 3 5 2 5 | 6 1 1 2 | 30 140 | (-) 35246 | 0.012315 |
| 3 5 2 5 | 8 1 1 2 | 32 140 | (-) 35248 | 0.006201 |
| 2 5 3 5 | 6 28 1 1 | 45 139 | (+) 35161 | -0.008393 |
| 2 5 3 5 | 6 28 1 1 | 45 139 | (-) 35161 | 0.012278 |
| 2 5 3 5 | 7 28 1 1 | 46 139 | (+) 35162 | -0.007601 |
| 2 5 3 5 | 7 28 1 1 | 46 139 | (-) 35162 | 0.009593 |
| 2 5 3 5 | 10 28 1 1 | 49 139 | (+) 35165 | -0.005022 |
| 2 5 3 5 | 10 28 1 1 | 49 139 | (-) 35165 | 0.006612 |
| 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | 0.019922 |
| 8 5 5 5 | 5 1 1 2 | 59 140 | (-) 35275 | 0.008693 |
| 7 5 6 5 | 2 28 1 1 | 72 139 | (+) 35188 | 0.005958 |
| 7 5 6 5 | 2 28 1 1 | 72 139 | (-) 35188 | -0.018593 |
| 7 5 6 5 | 3 28 1 1 | 73 139 | (+) 35189 | -0.007640 |
| 7 5 6 5 | 4 28 1 1 | 74 139 | (-) 35190 | 0.008405 |
| 7 5 6 5 | 3 1 1 2 | 73 140 | (-) 35289 | 0.017119 |
| 7 5 6 5 | 4 1 1 2 | 74 140 | (+) 35290 | -0.007199 |
| 7 5 6 5 | 4 1 1 2 | 74 140 | (-) 35290 | 0.007396 |
| 6 5 7 5 | 2 28 1 1 | 87 139 | (+) 35203 | 0.013024 |
| 6 5 7 5 | 2 28 1 1 | 87 139 | (-) 35203 | -0.016464 |
| 6 5 7 5 | 4 28 1 1 | 89 139 | (+) 35205 | -0.006957 |
| 6 5 7 5 | 4 28 1 1 | 89 139 | (-) 35205 | 0.007085 |
| 4 6 1 6 | 1 2 1 1 | 1 169 | (+) 38117 | -0.007601 |
| 4 6 1 6 | 1 2 1 1 | 1 169 | (-) 38117 | 0.009593 |
| 4 6 1 6 | 4 2 1 1 | 4 169 | (+) 38120 | -0.005022 |
| 4 6 1 6 | 4 2 1 1 | 4 169 | (-) 38120 | 0.006612 |
| 4 6 1 6 | 5 3 2 1 | 13 170 | (-) 38229 | 0.017119 |
| 4 6 1 6 | 6 3 2 1 | 14 170 | (-) 38230 | 0.007396 |
| 4 6 1 6 | 2 5 2 1 | 10 172 | (+) 38426 | 0.007199 |
| 3 6 2 6 | 3 2 1 1 | 27 169 | (+) 38143 | 0.013024 |
| 3 6 2 6 | 3 2 1 1 | 27 169 | (-) 38143 | -0.016464 |
| 3 6 2 6 | 5 2 1 1 | 29 169 | (+) 38145 | -0.006957 |
| 3 6 2 6 | 5 2 1 1 | 29 169 | (-) 38145 | 0.007085 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | 0.019922 |
| 3 6 2 6 | 5 3 1 1 | 29 170 | (-) 38245 | 0.008693 |
| 2 6 3 6 | 3 2 1 1 | 42 169 | (+) 38158 | 0.005958 |
| 2 6 3 6 | 3 2 1 1 | 42 169 | (-) 38158 | -0.018593 |
| 2 6 3 6 | 4 2 1 1 | 43 169 | (+) 38159 | -0.007640 |
| 2 6 3 6 | 5 2 1 1 | 44 169 | (-) 38160 | 0.008405 |
| 7 6 6 6 | 3 1 1 1 | 73 168 | (-) 38089 | 0.006400 |
| 7 6 6 6 | 15 2 1 1 | 85 169 | (+) 38201 | -0.005859 |
| 7 6 6 6 | 15 2 1 1 | 85 169 | (-) 38201 | 0.012315 |
| 6 6 7 6 | 15 1 1 1 | 100 168 | (+) 38116 | -0.008393 |
| 6 6 7 6 | 15 1 1 1 | 100 168 | (-) 38116 | 0.012278 |
| 6 6 7 6 | 2 2 1 1 | 87 169 | (-) 38203 | 0.006201 |
| 8 5 1 1 | 1 21 2 2 | 9 49 | (+) 67141 | 0.018527 |
| 8 5 1 1 | 1 21 2 2 | 9 49 | (-) 67141 | -0.021280 |
| 8 5 1 1 | 2 21 2 2 | 10 49 | (+) 67142 | 0.018444 |
| 8 5 1 1 | 2 21 2 2 | 10 49 | (-) 67142 | -0.022855 |
| 8 5 1 1 | 5 21 2 2 | 13 49 | (-) 67145 | 0.006600 |
| 8 5 1 1 | 5 22 3 2 | 21 50 | (-) 67253 | -0.012291 |
| 8 5 1 1 | 6 22 3 2 | 22 50 | (-) 67254 | -0.007958 |
| 8 5 1 1 | 7 22 3 2 | 23 50 | (-) 67255 | 0.007934 |
| 8 5 1 1 | 6 23 3 3 | 22 79 | (-) 70154 | 0.006882 |
| 8 5 1 1 | 6 24 1 3 | 6 80 | (-) 70238 | -0.012291 |
| 8 5 1 1 | 7 24 1 3 | 7 80 | (-) 70239 | -0.007958 |
| 8 5 1 1 | 8 24 1 3 | 8 80 | (-) 70240 | 0.007934 |
| 7 5 2 1 | 13 21 1 2 | 37 49 | (-) 67169 | 0.006882 |
| 7 5 2 1 | 12 22 1 2 | 36 50 | (-) 67268 | -0.008949 |
| 7 5 2 1 | 13 22 1 2 | 37 50 | (-) 67269 | -0.006215 |
| 7 5 2 1 | 14 22 1 2 | 38 50 | (-) 67270 | 0.005847 |
| 6 5 3 1 | 12 22 1 3 | 51 78 | (-) 70083 | 0.008349 |
| 4 5 5 1 | 2 23 2 3 | 64 79 | (-) 70196 | 0.006383 |
| 3 5 6 1 | 11 20 1 2 | 81 48 | (-) 67113 | 0.008349 |
| 3 5 6 1 | 9 22 1 3 | 79 78 | (+) 70111 | 0.018527 |
| 3 5 6 1 | 9 22 1 3 | 79 78 | (-) 70111 | -0.021280 |
| 3 5 6 1 | 10 22 1 3 | 80 78 | (+) 70112 | 0.018444 |
| 3 5 6 1 | 10 22 1 3 | 80 78 | (-) 70112 | -0.022855 |
| 3 5 6 1 | 13 22 1 3 | 83 78 | (-) 70115 | 0.006600 |
| 2 5 7 1 | 9 21 1 2 | 94 49 | (-) 67226 | 0.006383 |
| 2 5 7 1 | 6 23 1 3 | 91 79 | (-) 70223 | -0.008949 |
| 2 5 7 1 | 7 23 1 3 | 92 79 | (-) 70224 | -0.006215 |
| 2 5 7 1 | 8 23 1 3 | 93 79 | (-) 70225 | 0.005847 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.198574
Printed all double excitations greater than 0.004767
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.711345
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.716408 19.494460
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.716408
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.716242 19.489931
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.716242
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.716247 19.490061
Converged root to diff. -0.000005 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -198.659831221441209
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.4901 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.9396 %
Double Excitation Contribution (+/-): 0.3885 % / 96.6719 %
||T1||/||T2|| : 0.1740
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 86 | | 0.117588 |
| 7 6 | 1 1 | 71 | | -0.117588 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | -0.798560 |
| 8 5 6 6 | 2 9 1 1 | 112 119 | (-) 17340 | -0.362941 |
| 8 5 6 6 | 1 10 1 1 | 111 120 | (-) 17485 | -0.362941 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.034291
Printed all double excitations greater than 0.197038
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 91836
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= 0.834386
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7065275253 19.2255919465
2 0.7318944690 19.9158615983
3 0.8297014496 22.5773249241
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.669550272564521
@@ 5 2 -198.644183328843638
@@ 5 3 -198.546376348305586
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.2256 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1624 %
Double Excitation Contribution : 4.8376 %
||T1||/||T2|| : 4.4352
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | -0.489527 |
| 3 7 | 1 1 | 184 | | -0.489527 |
| 5 1 | 1 3 | 57 | | 0.634329 |
| 5 1 | 2 3 | 58 | | 0.228372 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 28 3 3 3 | 84 57 | 11172 | 0.049124 |
| 5 1 1 1 | 25 4 1 3 | 25 58 | 11311 | -0.046392 |
| 5 1 1 1 | 12 4 2 3 | 40 58 | 11326 | -0.046392 |
| 5 1 1 1 | 27 4 3 3 | 83 58 | 11369 | 0.055483 |
| 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.048230 |
| 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | -0.048230 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.195102
Printed all double excitations greater than 0.043989
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.9159 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0565 %
Double Excitation Contribution : 4.9435 %
||T1||/||T2|| : 4.3850
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | -0.686075 |
| 3 7 | 1 1 | 184 | | 0.686075 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 26 3 1 3 | 26 57 | 11114 | -0.048881 |
| 5 1 1 1 | 13 3 2 3 | 41 57 | 11129 | 0.048881 |
| 5 1 1 1 | 25 4 1 3 | 25 58 | 11311 | -0.050174 |
| 5 1 1 1 | 12 4 2 3 | 40 58 | 11326 | 0.050174 |
| 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.068780 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | 0.045815 |
| 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | 0.068780 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | -0.045815 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.194994
Printed all double excitations greater than 0.044468
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.5773 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4550 %
Double Excitation Contribution : 5.5450 %
||T1||/||T2|| : 4.1273
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | 0.452451 |
| 3 7 | 1 1 | 184 | | 0.452451 |
| 5 1 | 1 3 | 57 | | 0.704178 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 26 3 1 3 | 26 57 | 11114 | 0.051799 |
| 5 1 1 1 | 13 3 2 3 | 41 57 | 11129 | 0.051799 |
| 5 1 1 1 | 28 3 3 3 | 84 57 | 11172 | 0.057520 |
| 5 1 1 1 | 27 4 3 3 | 83 58 | 11369 | 0.070898 |
| 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | 0.047663 |
| 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | 0.047663 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.194376
Printed all double excitations greater than 0.047095
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= 0.829701
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.706528 19.225613
2 0.731885 19.915604
3 0.829702 22.577348
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 -198.546375515864327
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.2256 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1637 %
Double Excitation Contribution : 4.8363 %
||T1||/||T2|| : 4.4358
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | -0.489581 |
| 3 7 | 1 1 | 184 | | -0.489581 |
| 5 1 | 1 3 | 57 | | 0.634263 |
| 5 1 | 2 3 | 58 | | 0.228359 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 28 3 3 3 | 84 57 | 11172 | 0.049116 |
| 5 1 1 1 | 25 4 1 3 | 25 58 | 11311 | -0.046386 |
| 5 1 1 1 | 12 4 2 3 | 40 58 | 11326 | -0.046386 |
| 5 1 1 1 | 27 4 3 3 | 83 58 | 11369 | 0.055473 |
| 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.048219 |
| 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | -0.048219 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.195104
Printed all double excitations greater than 0.043983
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.9156 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0565 %
Double Excitation Contribution : 4.9435 %
||T1||/||T2|| : 4.3850
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | -0.686075 |
| 3 7 | 1 1 | 184 | | 0.686075 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 26 3 1 3 | 26 57 | 11114 | -0.048881 |
| 5 1 1 1 | 13 3 2 3 | 41 57 | 11129 | 0.048881 |
| 5 1 1 1 | 25 4 1 3 | 25 58 | 11311 | -0.050174 |
| 5 1 1 1 | 12 4 2 3 | 40 58 | 11326 | 0.050174 |
| 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.068780 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | 0.045815 |
| 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | 0.068780 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | -0.045815 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.194994
Printed all double excitations greater than 0.044468
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.5773 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4567 %
Double Excitation Contribution : 5.5433 %
||T1||/||T2|| : 4.1279
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | 0.452439 |
| 3 7 | 1 1 | 184 | | 0.452439 |
| 5 1 | 1 3 | 57 | | 0.704204 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 26 3 1 3 | 26 57 | 11114 | 0.051787 |
| 5 1 1 1 | 13 3 2 3 | 41 57 | 11129 | 0.051787 |
| 5 1 1 1 | 28 3 3 3 | 84 57 | 11172 | 0.057517 |
| 5 1 1 1 | 27 4 3 3 | 83 58 | 11369 | 0.070894 |
| 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | 0.047646 |
| 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | 0.047646 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.194378
Printed all double excitations greater than 0.047088
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= 0.731885
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.706529 19.225642
2 0.731783 19.912826
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= 0.731783
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.706529 19.225641
2 0.731783 19.912821
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -198.644295063265986
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.2256 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1896 %
Double Excitation Contribution : 4.8104 %
||T1||/||T2|| : 4.4484
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | -0.490687 |
| 3 7 | 1 1 | 184 | | -0.490687 |
| 5 1 | 1 3 | 57 | | 0.632928 |
| 5 1 | 2 3 | 58 | | 0.227980 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 28 3 3 3 | 84 57 | 11172 | 0.048924 |
| 5 1 1 1 | 25 4 1 3 | 25 58 | 11311 | -0.046290 |
| 5 1 1 1 | 12 4 2 3 | 40 58 | 11326 | -0.046290 |
| 5 1 1 1 | 27 4 3 3 | 83 58 | 11369 | 0.055251 |
| 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.048037 |
| 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | -0.048037 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.195130
Printed all double excitations greater than 0.043865
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.9128 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0929 %
Double Excitation Contribution : 4.9071 %
||T1||/||T2|| : 4.4021
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | -0.686211 |
| 3 7 | 1 1 | 184 | | 0.686211 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 26 3 1 3 | 26 57 | 11114 | -0.048692 |
| 5 1 1 1 | 13 3 2 3 | 41 57 | 11129 | 0.048692 |
| 5 1 1 1 | 25 4 1 3 | 25 58 | 11311 | -0.050039 |
| 5 1 1 1 | 12 4 2 3 | 40 58 | 11326 | 0.050039 |
| 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.068402 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | 0.045594 |
| 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | 0.068402 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | -0.045594 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.195031
Printed all double excitations greater than 0.044304
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.706529
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.706532 19.225707
Converged root to diff. -0.000002 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -198.669546053916690
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.2257 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1963 %
Double Excitation Contribution : 4.8037 %
||T1||/||T2|| : 4.4517
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | -0.490943 |
| 3 7 | 1 1 | 184 | | -0.490943 |
| 5 1 | 1 3 | 57 | | 0.632623 |
| 5 1 | 2 3 | 58 | | 0.227884 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 28 3 3 3 | 84 57 | 11172 | 0.048878 |
| 5 1 1 1 | 25 4 1 3 | 25 58 | 11311 | -0.046264 |
| 5 1 1 1 | 12 4 2 3 | 40 58 | 11326 | -0.046264 |
| 5 1 1 1 | 27 4 3 3 | 83 58 | 11369 | 0.055196 |
| 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.047992 |
| 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | -0.047992 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.195137
Printed all double excitations greater than 0.043835
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 183474
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= 0.717781
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5747928091 15.6409079690
2 0.6969222745 18.9642197751
3 0.7187386210 19.5578727628
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.801284988806714
@@ 5 2 -198.679155523417847
@@ 5 3 -198.657339176877258
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6409 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2054 %
Double Excitation Contribution (+/-): 0.1687 % / 0.6260 %
||T1||/||T2|| : 11.1735
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 | | 0.866683 |
| 5 1 | 2 3 | 58 | | 0.475485 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 5571 | 0.005858 |
| 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 5572 | -0.008403 |
| 5 1 1 1 | 2 2 2 2 | 30 29 | (-) 5574 | -0.008822 |
| 5 1 1 1 | 3 2 2 2 | 31 29 | (-) 5575 | -0.003895 |
| 5 1 1 1 | 9 2 2 2 | 37 29 | (-) 5581 | 0.003770 |
| 5 1 1 1 | 27 2 2 2 | 55 29 | (-) 5599 | -0.006132 |
| 5 1 1 1 | 14 2 3 2 | 70 29 | (-) 5614 | -0.006132 |
| 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 5768 | 0.004834 |
| 5 1 1 1 | 27 3 1 2 | 27 30 | (-) 5769 | -0.005140 |
| 5 1 1 1 | 1 3 2 2 | 29 30 | (-) 5771 | -0.006324 |
| 5 1 1 1 | 2 3 1 3 | 2 57 | (-) 11090 | -0.004427 |
| 5 1 1 1 | 4 3 1 3 | 4 57 | (-) 11092 | -0.010167 |
| 5 1 1 1 | 6 3 1 3 | 6 57 | (-) 11094 | 0.005625 |
| 5 1 1 1 | 27 3 1 3 | 27 57 | (-) 11115 | -0.004860 |
| 5 1 1 1 | 14 3 2 3 | 42 57 | (-) 11130 | -0.004860 |
| 5 1 1 1 | 28 3 3 3 | 84 57 | (-) 11172 | 0.013025 |
| 5 1 1 1 | 2 4 1 3 | 2 58 | (-) 11288 | -0.004476 |
| 5 1 1 1 | 3 4 1 3 | 3 58 | (-) 11289 | -0.007708 |
| 5 1 1 1 | 5 4 1 3 | 5 58 | (-) 11291 | 0.005968 |
| 5 1 1 1 | 25 4 1 3 | 25 58 | (-) 11311 | 0.009210 |
| 5 1 1 1 | 27 4 1 3 | 27 58 | (-) 11313 | -0.004437 |
| 5 1 1 1 | 12 4 2 3 | 40 58 | (-) 11326 | 0.009210 |
| 5 1 1 1 | 14 4 2 3 | 42 58 | (-) 11328 | -0.004437 |
| 5 1 1 1 | 27 4 3 3 | 83 58 | (-) 11369 | 0.015946 |
| 5 1 1 1 | 28 4 3 3 | 84 58 | (-) 11370 | 0.009558 |
| 5 1 1 1 | 26 5 3 3 | 82 59 | (-) 11566 | -0.007377 |
| 5 1 1 1 | 27 5 3 3 | 83 59 | (-) 11567 | -0.005339 |
| 5 1 1 1 | 22 7 1 3 | 22 61 | (-) 11902 | -0.004264 |
| 5 1 1 1 | 9 7 2 3 | 37 61 | (-) 11917 | -0.004264 |
| 5 1 1 1 | 23 8 3 3 | 79 62 | (-) 12157 | -0.007972 |
| 5 1 1 1 | 24 8 3 3 | 80 62 | (-) 12158 | -0.005782 |
| 5 1 1 1 | 21 10 3 3 | 77 64 | (-) 12551 | 0.004528 |
| 6 1 2 1 | 1 3 1 3 | 85 57 | (+) 11173 | -0.010400 |
| 6 1 2 1 | 4 3 1 3 | 88 57 | (+) 11176 | 0.004259 |
| 7 1 3 1 | 13 2 1 2 | 112 29 | (-) 5656 | -0.008523 |
| 7 1 3 1 | 14 2 1 2 | 113 29 | (-) 5657 | -0.008394 |
| 7 1 3 1 | 12 4 1 3 | 111 58 | (+) 11397 | 0.007148 |
| 7 1 3 1 | 12 4 1 3 | 111 58 | (-) 11397 | -0.009405 |
| 7 1 3 1 | 13 4 1 3 | 112 58 | (+) 11398 | 0.003608 |
| 7 1 3 1 | 13 4 1 3 | 112 58 | (-) 11398 | -0.006016 |
| 7 1 3 1 | 9 7 1 3 | 108 61 | (+) 11988 | -0.003894 |
| 7 1 3 1 | 9 7 1 3 | 108 61 | (-) 11988 | 0.004489 |
| 7 1 3 1 | 10 7 1 3 | 109 61 | (-) 11989 | 0.003913 |
| 1 1 5 1 | 27 2 1 2 | 141 29 | (-) 5685 | -0.003591 |
| 1 1 5 1 | 15 2 2 2 | 156 29 | (-) 5700 | -0.003591 |
| 1 1 5 1 | 12 4 1 3 | 126 58 | (+) 11412 | 0.007148 |
| 1 1 5 1 | 12 4 1 3 | 126 58 | (-) 11412 | -0.009405 |
| 1 1 5 1 | 13 4 1 3 | 127 58 | (+) 11413 | 0.003608 |
| 1 1 5 1 | 13 4 1 3 | 127 58 | (-) 11413 | -0.006016 |
| 1 1 5 1 | 9 7 1 3 | 123 61 | (+) 12003 | -0.003894 |
| 1 1 5 1 | 9 7 1 3 | 123 61 | (-) 12003 | 0.004489 |
| 1 1 5 1 | 10 7 1 3 | 124 61 | (-) 12004 | 0.003913 |
| 2 1 6 1 | 9 2 1 3 | 177 56 | (+) 11067 | 0.005196 |
| 3 1 7 1 | 14 2 1 3 | 197 56 | (-) 11087 | 0.009222 |
| 5 2 1 2 | 28 4 2 1 | 56 85 | (-) 16688 | -0.004486 |
| 5 2 1 2 | 26 6 2 1 | 54 87 | (-) 17082 | -0.003612 |
| 5 3 1 3 | 13 4 2 1 | 41 100 | (-) 19643 | -0.004486 |
| 5 3 1 3 | 11 6 2 1 | 39 102 | (-) 20037 | -0.003612 |
| 3 5 7 5 | 14 2 1 2 | 197 141 | (-) 27917 | -0.008058 |
| 3 5 7 5 | 15 2 1 2 | 198 141 | (-) 27918 | -0.004408 |
| 3 5 7 5 | 11 5 1 2 | 194 144 | (-) 28508 | 0.003597 |
| 6 6 2 6 | 2 1 1 1 | 86 168 | (-) 33152 | 0.003914 |
| 6 6 2 6 | 5 2 1 1 | 89 169 | (+) 33353 | -0.003727 |
| 1 6 5 6 | 27 3 2 1 | 168 170 | (-) 33630 | -0.003632 |
| 2 6 6 6 | 2 1 1 1 | 170 168 | (-) 33236 | 0.008577 |
| 2 6 6 6 | 3 1 1 1 | 171 168 | (-) 33237 | 0.004666 |
| 2 6 6 6 | 1 2 1 1 | 169 169 | (-) 33433 | 0.012691 |
| 2 6 6 6 | 2 2 1 1 | 170 169 | (-) 33434 | 0.007020 |
| 5 7 1 7 | 15 1 3 1 | 71 183 | (-) 36107 | 0.003914 |
| 5 7 1 7 | 18 2 3 1 | 74 184 | (+) 36308 | -0.003727 |
| 1 7 5 7 | 14 1 2 1 | 155 183 | (-) 36191 | 0.008577 |
| 1 7 5 7 | 15 1 2 1 | 156 183 | (-) 36192 | 0.004666 |
| 1 7 5 7 | 13 2 2 1 | 154 184 | (-) 36388 | 0.012691 |
| 1 7 5 7 | 14 2 2 1 | 155 184 | (-) 36389 | 0.007020 |
| 1 7 5 7 | 12 3 2 1 | 153 185 | (-) 36585 | -0.003632 |
| 2 2 5 1 | 15 1 2 3 | 111 31 | (-) 43497 | -0.007518 |
| 2 2 5 1 | 15 3 2 3 | 111 33 | (-) 43789 | -0.003665 |
| 1 2 6 1 | 1 1 1 3 | 112 31 | (-) 43498 | -0.006425 |
| 6 1 1 2 | 1 1 3 1 | 31 46 | (-) 45607 | -0.007980 |
| 6 1 1 2 | 3 1 3 1 | 33 46 | (-) 45609 | 0.003633 |
| 6 1 1 2 | 1 2 3 1 | 31 47 | (+) 45753 | 0.005347 |
| 6 1 1 2 | 1 2 3 1 | 31 47 | (-) 45753 | -0.005830 |
| 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | -0.005911 |
| 1 1 6 2 | 1 1 1 1 | 112 46 | (-) 45688 | -0.007102 |
| 2 6 5 5 | 15 2 2 2 | 111 97 | (+) 53133 | -0.005343 |
| 2 6 5 5 | 15 3 2 2 | 111 98 | (+) 53279 | -0.007909 |
| 2 6 5 5 | 15 3 2 2 | 111 98 | (-) 53279 | 0.004475 |
| 1 6 6 5 | 1 3 1 2 | 112 98 | (+) 53280 | -0.004601 |
| 2 5 5 6 | 15 2 2 1 | 111 112 | (-) 55323 | -0.005082 |
| 2 5 5 6 | 15 4 2 1 | 111 114 | (-) 55615 | 0.004068 |
| 2 8 5 7 | 15 1 2 1 | 111 139 | (-) 59265 | 0.004068 |
| 4 3 6 1 | 8 1 1 3 | 119 31 | (-) 64821 | -0.007518 |
| 4 3 6 1 | 8 3 1 3 | 119 33 | (-) 65113 | -0.003665 |
| 1 3 7 1 | 1 1 1 3 | 120 31 | (-) 64822 | -0.006425 |
| 7 1 1 3 | 1 1 3 1 | 31 54 | (-) 68091 | -0.007980 |
| 7 1 1 3 | 3 1 3 1 | 33 54 | (-) 68093 | 0.003633 |
| 7 1 1 3 | 1 2 3 1 | 31 55 | (+) 68237 | 0.005347 |
| 7 1 1 3 | 1 2 3 1 | 31 55 | (-) 68237 | -0.005830 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.005911 |
| 1 1 7 3 | 1 1 1 1 | 120 54 | (-) 68180 | -0.007102 |
| 4 7 6 5 | 8 2 1 2 | 119 97 | (+) 74457 | -0.005343 |
| 4 7 6 5 | 8 3 1 2 | 119 98 | (+) 74603 | -0.007909 |
| 4 7 6 5 | 8 3 1 2 | 119 98 | (-) 74603 | 0.004475 |
| 1 7 7 5 | 1 3 1 2 | 120 98 | (+) 74604 | -0.004601 |
| 4 8 6 6 | 8 2 1 1 | 119 112 | (-) 76647 | 0.004068 |
| 4 5 6 7 | 8 2 1 1 | 119 120 | (-) 77815 | -0.005082 |
| 4 5 6 7 | 8 4 1 1 | 119 122 | (-) 78107 | -0.004068 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.199204
Printed all double excitations greater than 0.003566
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.9642 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5333 %
Double Excitation Contribution (+/-): 0.5157 % / 0.9510 %
||T1||/||T2|| : 8.1964
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | 0.687763 |
| 3 7 | 1 1 | 184 | | 0.687763 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 26 3 1 3 | 26 57 | (-) 11114 | 0.025103 |
| 5 1 1 1 | 13 3 2 3 | 41 57 | (-) 11129 | 0.025103 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.198528
Printed all double excitations greater than 0.024221
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.5579 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3508 %
Double Excitation Contribution (+/-): 0.4480 % / 1.2012 %
||T1||/||T2|| : 7.7223
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | -0.695748 |
| 3 7 | 1 1 | 184 | | 0.695748 |
+-----------------------------------------------------------------------------+
| 1 6 5 6 | 13 1 1 1 | 127 168 | (-) 33193 | 0.026568 |
| 6 7 2 7 | 13 1 1 1 | 97 183 | (-) 36133 | -0.026568 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.198344
Printed all double excitations greater than 0.025684
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= 0.718739
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.574792 15.640892
2 0.696925 18.964307
3 0.718742 19.557965
Converged root to diff. -0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -198.657335798030203
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6409 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2054 %
Double Excitation Contribution (+/-): 0.1687 % / 0.6260 %
||T1||/||T2|| : 11.1735
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 | | 0.866683 |
| 5 1 | 2 3 | 58 | | 0.475485 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 5571 | 0.005858 |
| 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 5572 | -0.008403 |
| 5 1 1 1 | 2 2 2 2 | 30 29 | (-) 5574 | -0.008822 |
| 5 1 1 1 | 3 2 2 2 | 31 29 | (-) 5575 | -0.003895 |
| 5 1 1 1 | 9 2 2 2 | 37 29 | (-) 5581 | 0.003770 |
| 5 1 1 1 | 27 2 2 2 | 55 29 | (-) 5599 | -0.006132 |
| 5 1 1 1 | 14 2 3 2 | 70 29 | (-) 5614 | -0.006132 |
| 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 5768 | 0.004834 |
| 5 1 1 1 | 27 3 1 2 | 27 30 | (-) 5769 | -0.005140 |
| 5 1 1 1 | 1 3 2 2 | 29 30 | (-) 5771 | -0.006324 |
| 5 1 1 1 | 2 3 1 3 | 2 57 | (-) 11090 | -0.004427 |
| 5 1 1 1 | 4 3 1 3 | 4 57 | (-) 11092 | -0.010167 |
| 5 1 1 1 | 6 3 1 3 | 6 57 | (-) 11094 | 0.005625 |
| 5 1 1 1 | 27 3 1 3 | 27 57 | (-) 11115 | -0.004860 |
| 5 1 1 1 | 14 3 2 3 | 42 57 | (-) 11130 | -0.004860 |
| 5 1 1 1 | 28 3 3 3 | 84 57 | (-) 11172 | 0.013025 |
| 5 1 1 1 | 2 4 1 3 | 2 58 | (-) 11288 | -0.004476 |
| 5 1 1 1 | 3 4 1 3 | 3 58 | (-) 11289 | -0.007708 |
| 5 1 1 1 | 5 4 1 3 | 5 58 | (-) 11291 | 0.005968 |
| 5 1 1 1 | 25 4 1 3 | 25 58 | (-) 11311 | 0.009210 |
| 5 1 1 1 | 27 4 1 3 | 27 58 | (-) 11313 | -0.004437 |
| 5 1 1 1 | 12 4 2 3 | 40 58 | (-) 11326 | 0.009210 |
| 5 1 1 1 | 14 4 2 3 | 42 58 | (-) 11328 | -0.004437 |
| 5 1 1 1 | 27 4 3 3 | 83 58 | (-) 11369 | 0.015946 |
| 5 1 1 1 | 28 4 3 3 | 84 58 | (-) 11370 | 0.009558 |
| 5 1 1 1 | 26 5 3 3 | 82 59 | (-) 11566 | -0.007377 |
| 5 1 1 1 | 27 5 3 3 | 83 59 | (-) 11567 | -0.005339 |
| 5 1 1 1 | 22 7 1 3 | 22 61 | (-) 11902 | -0.004264 |
| 5 1 1 1 | 9 7 2 3 | 37 61 | (-) 11917 | -0.004264 |
| 5 1 1 1 | 23 8 3 3 | 79 62 | (-) 12157 | -0.007972 |
| 5 1 1 1 | 24 8 3 3 | 80 62 | (-) 12158 | -0.005782 |
| 5 1 1 1 | 21 10 3 3 | 77 64 | (-) 12551 | 0.004528 |
| 6 1 2 1 | 1 3 1 3 | 85 57 | (+) 11173 | -0.010400 |
| 6 1 2 1 | 4 3 1 3 | 88 57 | (+) 11176 | 0.004259 |
| 7 1 3 1 | 13 2 1 2 | 112 29 | (-) 5656 | -0.008523 |
| 7 1 3 1 | 14 2 1 2 | 113 29 | (-) 5657 | -0.008394 |
| 7 1 3 1 | 12 4 1 3 | 111 58 | (+) 11397 | 0.007148 |
| 7 1 3 1 | 12 4 1 3 | 111 58 | (-) 11397 | -0.009405 |
| 7 1 3 1 | 13 4 1 3 | 112 58 | (+) 11398 | 0.003608 |
| 7 1 3 1 | 13 4 1 3 | 112 58 | (-) 11398 | -0.006016 |
| 7 1 3 1 | 9 7 1 3 | 108 61 | (+) 11988 | -0.003894 |
| 7 1 3 1 | 9 7 1 3 | 108 61 | (-) 11988 | 0.004489 |
| 7 1 3 1 | 10 7 1 3 | 109 61 | (-) 11989 | 0.003913 |
| 1 1 5 1 | 27 2 1 2 | 141 29 | (-) 5685 | -0.003591 |
| 1 1 5 1 | 15 2 2 2 | 156 29 | (-) 5700 | -0.003591 |
| 1 1 5 1 | 12 4 1 3 | 126 58 | (+) 11412 | 0.007148 |
| 1 1 5 1 | 12 4 1 3 | 126 58 | (-) 11412 | -0.009405 |
| 1 1 5 1 | 13 4 1 3 | 127 58 | (+) 11413 | 0.003608 |
| 1 1 5 1 | 13 4 1 3 | 127 58 | (-) 11413 | -0.006016 |
| 1 1 5 1 | 9 7 1 3 | 123 61 | (+) 12003 | -0.003894 |
| 1 1 5 1 | 9 7 1 3 | 123 61 | (-) 12003 | 0.004489 |
| 1 1 5 1 | 10 7 1 3 | 124 61 | (-) 12004 | 0.003913 |
| 2 1 6 1 | 9 2 1 3 | 177 56 | (+) 11067 | 0.005196 |
| 3 1 7 1 | 14 2 1 3 | 197 56 | (-) 11087 | 0.009222 |
| 5 2 1 2 | 28 4 2 1 | 56 85 | (-) 16688 | -0.004486 |
| 5 2 1 2 | 26 6 2 1 | 54 87 | (-) 17082 | -0.003612 |
| 5 3 1 3 | 13 4 2 1 | 41 100 | (-) 19643 | -0.004486 |
| 5 3 1 3 | 11 6 2 1 | 39 102 | (-) 20037 | -0.003612 |
| 3 5 7 5 | 14 2 1 2 | 197 141 | (-) 27917 | -0.008058 |
| 3 5 7 5 | 15 2 1 2 | 198 141 | (-) 27918 | -0.004408 |
| 3 5 7 5 | 11 5 1 2 | 194 144 | (-) 28508 | 0.003597 |
| 6 6 2 6 | 2 1 1 1 | 86 168 | (-) 33152 | 0.003914 |
| 6 6 2 6 | 5 2 1 1 | 89 169 | (+) 33353 | -0.003727 |
| 1 6 5 6 | 27 3 2 1 | 168 170 | (-) 33630 | -0.003632 |
| 2 6 6 6 | 2 1 1 1 | 170 168 | (-) 33236 | 0.008577 |
| 2 6 6 6 | 3 1 1 1 | 171 168 | (-) 33237 | 0.004666 |
| 2 6 6 6 | 1 2 1 1 | 169 169 | (-) 33433 | 0.012691 |
| 2 6 6 6 | 2 2 1 1 | 170 169 | (-) 33434 | 0.007020 |
| 5 7 1 7 | 15 1 3 1 | 71 183 | (-) 36107 | 0.003914 |
| 5 7 1 7 | 18 2 3 1 | 74 184 | (+) 36308 | -0.003727 |
| 1 7 5 7 | 14 1 2 1 | 155 183 | (-) 36191 | 0.008577 |
| 1 7 5 7 | 15 1 2 1 | 156 183 | (-) 36192 | 0.004666 |
| 1 7 5 7 | 13 2 2 1 | 154 184 | (-) 36388 | 0.012691 |
| 1 7 5 7 | 14 2 2 1 | 155 184 | (-) 36389 | 0.007020 |
| 1 7 5 7 | 12 3 2 1 | 153 185 | (-) 36585 | -0.003632 |
| 2 2 5 1 | 15 1 2 3 | 111 31 | (-) 43497 | -0.007518 |
| 2 2 5 1 | 15 3 2 3 | 111 33 | (-) 43789 | -0.003665 |
| 1 2 6 1 | 1 1 1 3 | 112 31 | (-) 43498 | -0.006425 |
| 6 1 1 2 | 1 1 3 1 | 31 46 | (-) 45607 | -0.007980 |
| 6 1 1 2 | 3 1 3 1 | 33 46 | (-) 45609 | 0.003633 |
| 6 1 1 2 | 1 2 3 1 | 31 47 | (+) 45753 | 0.005347 |
| 6 1 1 2 | 1 2 3 1 | 31 47 | (-) 45753 | -0.005830 |
| 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | -0.005911 |
| 1 1 6 2 | 1 1 1 1 | 112 46 | (-) 45688 | -0.007102 |
| 2 6 5 5 | 15 2 2 2 | 111 97 | (+) 53133 | -0.005343 |
| 2 6 5 5 | 15 3 2 2 | 111 98 | (+) 53279 | -0.007909 |
| 2 6 5 5 | 15 3 2 2 | 111 98 | (-) 53279 | 0.004475 |
| 1 6 6 5 | 1 3 1 2 | 112 98 | (+) 53280 | -0.004601 |
| 2 5 5 6 | 15 2 2 1 | 111 112 | (-) 55323 | -0.005082 |
| 2 5 5 6 | 15 4 2 1 | 111 114 | (-) 55615 | 0.004068 |
| 2 8 5 7 | 15 1 2 1 | 111 139 | (-) 59265 | 0.004068 |
| 4 3 6 1 | 8 1 1 3 | 119 31 | (-) 64821 | -0.007518 |
| 4 3 6 1 | 8 3 1 3 | 119 33 | (-) 65113 | -0.003665 |
| 1 3 7 1 | 1 1 1 3 | 120 31 | (-) 64822 | -0.006425 |
| 7 1 1 3 | 1 1 3 1 | 31 54 | (-) 68091 | -0.007980 |
| 7 1 1 3 | 3 1 3 1 | 33 54 | (-) 68093 | 0.003633 |
| 7 1 1 3 | 1 2 3 1 | 31 55 | (+) 68237 | 0.005347 |
| 7 1 1 3 | 1 2 3 1 | 31 55 | (-) 68237 | -0.005830 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.005911 |
| 1 1 7 3 | 1 1 1 1 | 120 54 | (-) 68180 | -0.007102 |
| 4 7 6 5 | 8 2 1 2 | 119 97 | (+) 74457 | -0.005343 |
| 4 7 6 5 | 8 3 1 2 | 119 98 | (+) 74603 | -0.007909 |
| 4 7 6 5 | 8 3 1 2 | 119 98 | (-) 74603 | 0.004475 |
| 1 7 7 5 | 1 3 1 2 | 120 98 | (+) 74604 | -0.004601 |
| 4 8 6 6 | 8 2 1 1 | 119 112 | (-) 76647 | 0.004068 |
| 4 5 6 7 | 8 2 1 1 | 119 120 | (-) 77815 | -0.005082 |
| 4 5 6 7 | 8 4 1 1 | 119 122 | (-) 78107 | -0.004068 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.199204
Printed all double excitations greater than 0.003566
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.9643 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5333 %
Double Excitation Contribution (+/-): 0.5157 % / 0.9510 %
||T1||/||T2|| : 8.1964
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | 0.687763 |
| 3 7 | 1 1 | 184 | | 0.687763 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 26 3 1 3 | 26 57 | (-) 11114 | 0.025103 |
| 5 1 1 1 | 13 3 2 3 | 41 57 | (-) 11129 | 0.025103 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.198528
Printed all double excitations greater than 0.024221
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.5580 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3508 %
Double Excitation Contribution (+/-): 0.4480 % / 1.2012 %
||T1||/||T2|| : 7.7223
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | -0.695748 |
| 3 7 | 1 1 | 184 | | 0.695748 |
+-----------------------------------------------------------------------------+
| 1 6 5 6 | 13 1 1 1 | 127 168 | (-) 33193 | 0.026568 |
| 6 7 2 7 | 13 1 1 1 | 97 183 | (-) 36133 | -0.026568 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.198344
Printed all double excitations greater than 0.025684
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= 0.696925
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.574806 15.641253
2 0.696895 18.963469
Converged root to diff. 0.000031 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -198.679183097603726
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6413 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2054 %
Double Excitation Contribution (+/-): 0.1687 % / 0.6260 %
||T1||/||T2|| : 11.1735
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 | | 0.866677 |
| 5 1 | 2 3 | 58 | | 0.475487 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 5571 | 0.005858 |
| 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 5572 | -0.008403 |
| 5 1 1 1 | 2 2 2 2 | 30 29 | (-) 5574 | -0.008822 |
| 5 1 1 1 | 3 2 2 2 | 31 29 | (-) 5575 | -0.003895 |
| 5 1 1 1 | 9 2 2 2 | 37 29 | (-) 5581 | 0.003770 |
| 5 1 1 1 | 27 2 2 2 | 55 29 | (-) 5599 | -0.006132 |
| 5 1 1 1 | 14 2 3 2 | 70 29 | (-) 5614 | -0.006132 |
| 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 5768 | 0.004834 |
| 5 1 1 1 | 27 3 1 2 | 27 30 | (-) 5769 | -0.005140 |
| 5 1 1 1 | 1 3 2 2 | 29 30 | (-) 5771 | -0.006324 |
| 5 1 1 1 | 2 3 1 3 | 2 57 | (-) 11090 | -0.004427 |
| 5 1 1 1 | 4 3 1 3 | 4 57 | (-) 11092 | -0.010167 |
| 5 1 1 1 | 6 3 1 3 | 6 57 | (-) 11094 | 0.005625 |
| 5 1 1 1 | 27 3 1 3 | 27 57 | (-) 11115 | -0.004860 |
| 5 1 1 1 | 14 3 2 3 | 42 57 | (-) 11130 | -0.004860 |
| 5 1 1 1 | 28 3 3 3 | 84 57 | (-) 11172 | 0.013025 |
| 5 1 1 1 | 2 4 1 3 | 2 58 | (-) 11288 | -0.004476 |
| 5 1 1 1 | 3 4 1 3 | 3 58 | (-) 11289 | -0.007708 |
| 5 1 1 1 | 5 4 1 3 | 5 58 | (-) 11291 | 0.005968 |
| 5 1 1 1 | 25 4 1 3 | 25 58 | (-) 11311 | 0.009211 |
| 5 1 1 1 | 27 4 1 3 | 27 58 | (-) 11313 | -0.004437 |
| 5 1 1 1 | 12 4 2 3 | 40 58 | (-) 11326 | 0.009211 |
| 5 1 1 1 | 14 4 2 3 | 42 58 | (-) 11328 | -0.004437 |
| 5 1 1 1 | 27 4 3 3 | 83 58 | (-) 11369 | 0.015946 |
| 5 1 1 1 | 28 4 3 3 | 84 58 | (-) 11370 | 0.009558 |
| 5 1 1 1 | 26 5 3 3 | 82 59 | (-) 11566 | -0.007377 |
| 5 1 1 1 | 27 5 3 3 | 83 59 | (-) 11567 | -0.005339 |
| 5 1 1 1 | 22 7 1 3 | 22 61 | (-) 11902 | -0.004264 |
| 5 1 1 1 | 9 7 2 3 | 37 61 | (-) 11917 | -0.004264 |
| 5 1 1 1 | 23 8 3 3 | 79 62 | (-) 12157 | -0.007971 |
| 5 1 1 1 | 24 8 3 3 | 80 62 | (-) 12158 | -0.005782 |
| 5 1 1 1 | 21 10 3 3 | 77 64 | (-) 12551 | 0.004528 |
| 6 1 2 1 | 1 3 1 3 | 85 57 | (+) 11173 | -0.010400 |
| 6 1 2 1 | 4 3 1 3 | 88 57 | (+) 11176 | 0.004259 |
| 7 1 3 1 | 13 2 1 2 | 112 29 | (-) 5656 | -0.008523 |
| 7 1 3 1 | 14 2 1 2 | 113 29 | (-) 5657 | -0.008394 |
| 7 1 3 1 | 12 4 1 3 | 111 58 | (+) 11397 | 0.007148 |
| 7 1 3 1 | 12 4 1 3 | 111 58 | (-) 11397 | -0.009405 |
| 7 1 3 1 | 13 4 1 3 | 112 58 | (+) 11398 | 0.003608 |
| 7 1 3 1 | 13 4 1 3 | 112 58 | (-) 11398 | -0.006015 |
| 7 1 3 1 | 9 7 1 3 | 108 61 | (+) 11988 | -0.003894 |
| 7 1 3 1 | 9 7 1 3 | 108 61 | (-) 11988 | 0.004489 |
| 7 1 3 1 | 10 7 1 3 | 109 61 | (-) 11989 | 0.003913 |
| 1 1 5 1 | 27 2 1 2 | 141 29 | (-) 5685 | -0.003591 |
| 1 1 5 1 | 15 2 2 2 | 156 29 | (-) 5700 | -0.003591 |
| 1 1 5 1 | 12 4 1 3 | 126 58 | (+) 11412 | 0.007148 |
| 1 1 5 1 | 12 4 1 3 | 126 58 | (-) 11412 | -0.009405 |
| 1 1 5 1 | 13 4 1 3 | 127 58 | (+) 11413 | 0.003608 |
| 1 1 5 1 | 13 4 1 3 | 127 58 | (-) 11413 | -0.006015 |
| 1 1 5 1 | 9 7 1 3 | 123 61 | (+) 12003 | -0.003894 |
| 1 1 5 1 | 9 7 1 3 | 123 61 | (-) 12003 | 0.004489 |
| 1 1 5 1 | 10 7 1 3 | 124 61 | (-) 12004 | 0.003913 |
| 2 1 6 1 | 9 2 1 3 | 177 56 | (+) 11067 | 0.005196 |
| 3 1 7 1 | 14 2 1 3 | 197 56 | (-) 11087 | 0.009222 |
| 5 2 1 2 | 28 4 2 1 | 56 85 | (-) 16688 | -0.004486 |
| 5 2 1 2 | 26 6 2 1 | 54 87 | (-) 17082 | -0.003611 |
| 5 3 1 3 | 13 4 2 1 | 41 100 | (-) 19643 | -0.004486 |
| 5 3 1 3 | 11 6 2 1 | 39 102 | (-) 20037 | -0.003611 |
| 3 5 7 5 | 14 2 1 2 | 197 141 | (-) 27917 | -0.008058 |
| 3 5 7 5 | 15 2 1 2 | 198 141 | (-) 27918 | -0.004408 |
| 3 5 7 5 | 11 5 1 2 | 194 144 | (-) 28508 | 0.003597 |
| 6 6 2 6 | 2 1 1 1 | 86 168 | (-) 33152 | 0.003914 |
| 6 6 2 6 | 5 2 1 1 | 89 169 | (+) 33353 | -0.003727 |
| 1 6 5 6 | 27 3 2 1 | 168 170 | (-) 33630 | -0.003632 |
| 2 6 6 6 | 2 1 1 1 | 170 168 | (-) 33236 | 0.008578 |
| 2 6 6 6 | 3 1 1 1 | 171 168 | (-) 33237 | 0.004665 |
| 2 6 6 6 | 1 2 1 1 | 169 169 | (-) 33433 | 0.012690 |
| 2 6 6 6 | 2 2 1 1 | 170 169 | (-) 33434 | 0.007020 |
| 5 7 1 7 | 15 1 3 1 | 71 183 | (-) 36107 | 0.003914 |
| 5 7 1 7 | 18 2 3 1 | 74 184 | (+) 36308 | -0.003727 |
| 1 7 5 7 | 14 1 2 1 | 155 183 | (-) 36191 | 0.008578 |
| 1 7 5 7 | 15 1 2 1 | 156 183 | (-) 36192 | 0.004665 |
| 1 7 5 7 | 13 2 2 1 | 154 184 | (-) 36388 | 0.012690 |
| 1 7 5 7 | 14 2 2 1 | 155 184 | (-) 36389 | 0.007020 |
| 1 7 5 7 | 12 3 2 1 | 153 185 | (-) 36585 | -0.003632 |
| 2 2 5 1 | 15 1 2 3 | 111 31 | (-) 43497 | -0.007518 |
| 2 2 5 1 | 15 3 2 3 | 111 33 | (-) 43789 | -0.003665 |
| 1 2 6 1 | 1 1 1 3 | 112 31 | (-) 43498 | -0.006425 |
| 6 1 1 2 | 1 1 3 1 | 31 46 | (-) 45607 | -0.007980 |
| 6 1 1 2 | 3 1 3 1 | 33 46 | (-) 45609 | 0.003633 |
| 6 1 1 2 | 1 2 3 1 | 31 47 | (+) 45753 | 0.005346 |
| 6 1 1 2 | 1 2 3 1 | 31 47 | (-) 45753 | -0.005830 |
| 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | -0.005911 |
| 1 1 6 2 | 1 1 1 1 | 112 46 | (-) 45688 | -0.007102 |
| 2 6 5 5 | 15 2 2 2 | 111 97 | (+) 53133 | -0.005343 |
| 2 6 5 5 | 15 3 2 2 | 111 98 | (+) 53279 | -0.007909 |
| 2 6 5 5 | 15 3 2 2 | 111 98 | (-) 53279 | 0.004475 |
| 1 6 6 5 | 1 3 1 2 | 112 98 | (+) 53280 | -0.004601 |
| 2 5 5 6 | 15 2 2 1 | 111 112 | (-) 55323 | -0.005082 |
| 2 5 5 6 | 15 4 2 1 | 111 114 | (-) 55615 | 0.004068 |
| 2 8 5 7 | 15 1 2 1 | 111 139 | (-) 59265 | 0.004068 |
| 4 3 6 1 | 8 1 1 3 | 119 31 | (-) 64821 | -0.007518 |
| 4 3 6 1 | 8 3 1 3 | 119 33 | (-) 65113 | -0.003665 |
| 1 3 7 1 | 1 1 1 3 | 120 31 | (-) 64822 | -0.006425 |
| 7 1 1 3 | 1 1 3 1 | 31 54 | (-) 68091 | -0.007980 |
| 7 1 1 3 | 3 1 3 1 | 33 54 | (-) 68093 | 0.003633 |
| 7 1 1 3 | 1 2 3 1 | 31 55 | (+) 68237 | 0.005346 |
| 7 1 1 3 | 1 2 3 1 | 31 55 | (-) 68237 | -0.005830 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.005911 |
| 1 1 7 3 | 1 1 1 1 | 120 54 | (-) 68180 | -0.007102 |
| 4 7 6 5 | 8 2 1 2 | 119 97 | (+) 74457 | -0.005343 |
| 4 7 6 5 | 8 3 1 2 | 119 98 | (+) 74603 | -0.007909 |
| 4 7 6 5 | 8 3 1 2 | 119 98 | (-) 74603 | 0.004475 |
| 1 7 7 5 | 1 3 1 2 | 120 98 | (+) 74604 | -0.004601 |
| 4 8 6 6 | 8 2 1 1 | 119 112 | (-) 76647 | 0.004068 |
| 4 5 6 7 | 8 2 1 1 | 119 120 | (-) 77815 | -0.005082 |
| 4 5 6 7 | 8 4 1 1 | 119 122 | (-) 78107 | -0.004068 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.199204
Printed all double excitations greater than 0.003566
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.9635 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5351 %
Double Excitation Contribution (+/-): 0.5150 % / 0.9500 %
||T1||/||T2|| : 8.2014
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | 0.687772 |
| 3 7 | 1 1 | 184 | | 0.687772 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 26 3 1 3 | 26 57 | (-) 11114 | 0.025088 |
| 5 1 1 1 | 13 3 2 3 | 41 57 | (-) 11129 | 0.025088 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.198530
Printed all double excitations greater than 0.024207
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.574806
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.574959 15.645429
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.574959
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.574959 15.645427
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -198.801118921763248
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6454 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2082 %
Double Excitation Contribution (+/-): 0.1681 % / 0.6237 %
||T1||/||T2|| : 11.1932
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 | | 0.866744 |
| 5 1 | 2 3 | 58 | | 0.475381 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 5571 | 0.005846 |
| 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 5572 | -0.008383 |
| 5 1 1 1 | 2 2 2 2 | 30 29 | (-) 5574 | -0.008813 |
| 5 1 1 1 | 3 2 2 2 | 31 29 | (-) 5575 | -0.003890 |
| 5 1 1 1 | 9 2 2 2 | 37 29 | (-) 5581 | 0.003768 |
| 5 1 1 1 | 27 2 2 2 | 55 29 | (-) 5599 | -0.006121 |
| 5 1 1 1 | 14 2 3 2 | 70 29 | (-) 5614 | -0.006121 |
| 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 5768 | 0.004825 |
| 5 1 1 1 | 27 3 1 2 | 27 30 | (-) 5769 | -0.005132 |
| 5 1 1 1 | 1 3 2 2 | 29 30 | (-) 5771 | -0.006319 |
| 5 1 1 1 | 2 3 1 3 | 2 57 | (-) 11090 | -0.004423 |
| 5 1 1 1 | 4 3 1 3 | 4 57 | (-) 11092 | -0.010157 |
| 5 1 1 1 | 6 3 1 3 | 6 57 | (-) 11094 | 0.005620 |
| 5 1 1 1 | 27 3 1 3 | 27 57 | (-) 11115 | -0.004852 |
| 5 1 1 1 | 14 3 2 3 | 42 57 | (-) 11130 | -0.004852 |
| 5 1 1 1 | 28 3 3 3 | 84 57 | (-) 11172 | 0.012981 |
| 5 1 1 1 | 2 4 1 3 | 2 58 | (-) 11288 | -0.004474 |
| 5 1 1 1 | 3 4 1 3 | 3 58 | (-) 11289 | -0.007702 |
| 5 1 1 1 | 5 4 1 3 | 5 58 | (-) 11291 | 0.005965 |
| 5 1 1 1 | 25 4 1 3 | 25 58 | (-) 11311 | 0.009174 |
| 5 1 1 1 | 27 4 1 3 | 27 58 | (-) 11313 | -0.004435 |
| 5 1 1 1 | 12 4 2 3 | 40 58 | (-) 11326 | 0.009174 |
| 5 1 1 1 | 14 4 2 3 | 42 58 | (-) 11328 | -0.004435 |
| 5 1 1 1 | 27 4 3 3 | 83 58 | (-) 11369 | 0.015917 |
| 5 1 1 1 | 28 4 3 3 | 84 58 | (-) 11370 | 0.009537 |
| 5 1 1 1 | 26 5 3 3 | 82 59 | (-) 11566 | -0.007364 |
| 5 1 1 1 | 27 5 3 3 | 83 59 | (-) 11567 | -0.005334 |
| 5 1 1 1 | 22 7 1 3 | 22 61 | (-) 11902 | -0.004258 |
| 5 1 1 1 | 9 7 2 3 | 37 61 | (-) 11917 | -0.004258 |
| 5 1 1 1 | 23 8 3 3 | 79 62 | (-) 12157 | -0.007966 |
| 5 1 1 1 | 24 8 3 3 | 80 62 | (-) 12158 | -0.005779 |
| 5 1 1 1 | 21 10 3 3 | 77 64 | (-) 12551 | 0.004527 |
| 6 1 2 1 | 1 3 1 3 | 85 57 | (+) 11173 | -0.010379 |
| 6 1 2 1 | 4 3 1 3 | 88 57 | (+) 11176 | 0.004255 |
| 7 1 3 1 | 13 2 1 2 | 112 29 | (-) 5656 | -0.008509 |
| 7 1 3 1 | 14 2 1 2 | 113 29 | (-) 5657 | -0.008382 |
| 7 1 3 1 | 12 4 1 3 | 111 58 | (+) 11397 | 0.007112 |
| 7 1 3 1 | 12 4 1 3 | 111 58 | (-) 11397 | -0.009361 |
| 7 1 3 1 | 13 4 1 3 | 112 58 | (+) 11398 | 0.003606 |
| 7 1 3 1 | 13 4 1 3 | 112 58 | (-) 11398 | -0.006010 |
| 7 1 3 1 | 9 7 1 3 | 108 61 | (+) 11988 | -0.003886 |
| 7 1 3 1 | 9 7 1 3 | 108 61 | (-) 11988 | 0.004481 |
| 7 1 3 1 | 10 7 1 3 | 109 61 | (-) 11989 | 0.003911 |
| 1 1 5 1 | 27 2 1 2 | 141 29 | (-) 5685 | -0.003587 |
| 1 1 5 1 | 15 2 2 2 | 156 29 | (-) 5700 | -0.003587 |
| 1 1 5 1 | 12 4 1 3 | 126 58 | (+) 11412 | 0.007112 |
| 1 1 5 1 | 12 4 1 3 | 126 58 | (-) 11412 | -0.009361 |
| 1 1 5 1 | 13 4 1 3 | 127 58 | (+) 11413 | 0.003606 |
| 1 1 5 1 | 13 4 1 3 | 127 58 | (-) 11413 | -0.006010 |
| 1 1 5 1 | 9 7 1 3 | 123 61 | (+) 12003 | -0.003886 |
| 1 1 5 1 | 9 7 1 3 | 123 61 | (-) 12003 | 0.004481 |
| 1 1 5 1 | 10 7 1 3 | 124 61 | (-) 12004 | 0.003911 |
| 2 1 6 1 | 9 2 1 3 | 177 56 | (+) 11067 | 0.005197 |
| 3 1 7 1 | 14 2 1 3 | 197 56 | (-) 11087 | 0.009193 |
| 5 2 1 2 | 28 4 2 1 | 56 85 | (-) 16688 | -0.004479 |
| 5 2 1 2 | 26 6 2 1 | 54 87 | (-) 17082 | -0.003612 |
| 5 3 1 3 | 13 4 2 1 | 41 100 | (-) 19643 | -0.004479 |
| 5 3 1 3 | 11 6 2 1 | 39 102 | (-) 20037 | -0.003612 |
| 3 5 7 5 | 14 2 1 2 | 197 141 | (-) 27917 | -0.008048 |
| 3 5 7 5 | 15 2 1 2 | 198 141 | (-) 27918 | -0.004403 |
| 3 5 7 5 | 11 5 1 2 | 194 144 | (-) 28508 | 0.003596 |
| 6 6 2 6 | 2 1 1 1 | 86 168 | (-) 33152 | 0.003897 |
| 6 6 2 6 | 5 2 1 1 | 89 169 | (+) 33353 | -0.003724 |
| 1 6 5 6 | 27 3 2 1 | 168 170 | (-) 33630 | -0.003630 |
| 2 6 6 6 | 2 1 1 1 | 170 168 | (-) 33236 | 0.008550 |
| 2 6 6 6 | 3 1 1 1 | 171 168 | (-) 33237 | 0.004660 |
| 2 6 6 6 | 1 2 1 1 | 169 169 | (-) 33433 | 0.012666 |
| 2 6 6 6 | 2 2 1 1 | 170 169 | (-) 33434 | 0.007008 |
| 5 7 1 7 | 15 1 3 1 | 71 183 | (-) 36107 | 0.003897 |
| 5 7 1 7 | 18 2 3 1 | 74 184 | (+) 36308 | -0.003724 |
| 1 7 5 7 | 14 1 2 1 | 155 183 | (-) 36191 | 0.008550 |
| 1 7 5 7 | 15 1 2 1 | 156 183 | (-) 36192 | 0.004660 |
| 1 7 5 7 | 13 2 2 1 | 154 184 | (-) 36388 | 0.012666 |
| 1 7 5 7 | 14 2 2 1 | 155 184 | (-) 36389 | 0.007008 |
| 1 7 5 7 | 12 3 2 1 | 153 185 | (-) 36585 | -0.003630 |
| 2 2 5 1 | 15 1 2 3 | 111 31 | (-) 43497 | -0.007486 |
| 2 2 5 1 | 15 3 2 3 | 111 33 | (-) 43789 | -0.003664 |
| 1 2 6 1 | 1 1 1 3 | 112 31 | (-) 43498 | -0.006405 |
| 6 1 1 2 | 1 1 3 1 | 31 46 | (-) 45607 | -0.007948 |
| 6 1 1 2 | 3 1 3 1 | 33 46 | (-) 45609 | 0.003628 |
| 6 1 1 2 | 1 2 3 1 | 31 47 | (+) 45753 | 0.005319 |
| 6 1 1 2 | 1 2 3 1 | 31 47 | (-) 45753 | -0.005815 |
| 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | -0.005881 |
| 1 1 6 2 | 1 1 1 1 | 112 46 | (-) 45688 | -0.007069 |
| 2 6 5 5 | 15 2 2 2 | 111 97 | (+) 53133 | -0.005321 |
| 2 6 5 5 | 15 3 2 2 | 111 98 | (+) 53279 | -0.007894 |
| 2 6 5 5 | 15 3 2 2 | 111 98 | (-) 53279 | 0.004467 |
| 1 6 6 5 | 1 3 1 2 | 112 98 | (+) 53280 | -0.004593 |
| 2 5 5 6 | 15 2 2 1 | 111 112 | (-) 55323 | -0.005052 |
| 2 5 5 6 | 15 4 2 1 | 111 114 | (-) 55615 | 0.004047 |
| 2 8 5 7 | 15 1 2 1 | 111 139 | (-) 59265 | 0.004047 |
| 4 3 6 1 | 8 1 1 3 | 119 31 | (-) 64821 | -0.007486 |
| 4 3 6 1 | 8 3 1 3 | 119 33 | (-) 65113 | -0.003664 |
| 1 3 7 1 | 1 1 1 3 | 120 31 | (-) 64822 | -0.006405 |
| 7 1 1 3 | 1 1 3 1 | 31 54 | (-) 68091 | -0.007948 |
| 7 1 1 3 | 3 1 3 1 | 33 54 | (-) 68093 | 0.003628 |
| 7 1 1 3 | 1 2 3 1 | 31 55 | (+) 68237 | 0.005319 |
| 7 1 1 3 | 1 2 3 1 | 31 55 | (-) 68237 | -0.005815 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.005881 |
| 1 1 7 3 | 1 1 1 1 | 120 54 | (-) 68180 | -0.007069 |
| 4 7 6 5 | 8 2 1 2 | 119 97 | (+) 74457 | -0.005321 |
| 4 7 6 5 | 8 3 1 2 | 119 98 | (+) 74603 | -0.007894 |
| 4 7 6 5 | 8 3 1 2 | 119 98 | (-) 74603 | 0.004467 |
| 1 7 7 5 | 1 3 1 2 | 120 98 | (+) 74604 | -0.004593 |
| 4 8 6 6 | 8 2 1 1 | 119 112 | (-) 76647 | 0.004047 |
| 4 5 6 7 | 8 2 1 1 | 119 120 | (-) 77815 | -0.005052 |
| 4 5 6 7 | 8 4 1 1 | 119 122 | (-) 78107 | -0.004047 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.199207
Printed all double excitations greater than 0.003559
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 87016
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= 0.810546
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6077838184 16.5386389991
2 0.6300557986 17.1446904094
3 0.8106996663 22.0602600974
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.768293979485804
@@ 6 2 -198.746021999286398
@@ 6 3 -198.565378131628648
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5386 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2307 %
Double Excitation Contribution : 9.7693 %
||T1||/||T2|| : 3.0391
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 46 | | -0.841786 |
| 5 2 | 2 1 | 47 | | -0.401205 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 3 13 1 3 | 117 43 | 8433 | -0.121728 |
| 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | -0.161682 |
| 2 2 6 1 | 2 12 1 3 | 170 42 | 8288 | -0.087477 |
| 6 5 2 6 | 3 15 1 1 | 87 125 | 24639 | -0.081591 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.189980
Printed all double excitations greater than 0.062512
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1447 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6210 %
Double Excitation Contribution : 5.3790 %
||T1||/||T2|| : 4.1941
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 112 | | 0.947919 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 24 13 2 3 | 52 43 | 8368 | 0.069655 |
| 7 2 3 1 | 5 12 1 3 | 104 42 | 8222 | 0.066033 |
| 5 5 1 6 | 22 15 1 1 | 22 125 | 24574 | 0.051630 |
| 6 5 1 5 | 4 13 1 2 | 4 152 | 50958 | -0.051232 |
| 5 5 2 5 | 4 12 1 2 | 49 151 | 50857 | 0.054482 |
| 5 5 2 5 | 19 12 1 2 | 64 151 | 50872 | 0.047471 |
| 1 5 6 5 | 24 12 1 2 | 135 151 | 50943 | -0.066271 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.194547
Printed all double excitations greater than 0.046385
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.0603 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6444 %
Double Excitation Contribution : 5.3556 %
||T1||/||T2|| : 4.2038
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 113 | | 0.951535 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 25 13 2 3 | 53 43 | 8369 | 0.066598 |
| 7 2 3 1 | 6 12 1 3 | 105 42 | 8223 | 0.062528 |
| 6 5 1 5 | 10 14 3 2 | 40 153 | 51140 | -0.065636 |
| 5 5 2 5 | 10 14 1 2 | 55 153 | 51155 | -0.053474 |
| 2 5 5 5 | 4 13 2 2 | 100 152 | 51054 | 0.054570 |
| 1 5 6 5 | 4 13 1 2 | 115 152 | 51069 | 0.047364 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.194571
Printed all double excitations greater than 0.046284
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= 0.810700
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.607784 16.538633
2 0.630056 17.144699
3 0.810700 22.060269
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -198.565377821609843
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5386 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2307 %
Double Excitation Contribution : 9.7693 %
||T1||/||T2|| : 3.0391
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 46 | | -0.841786 |
| 5 2 | 2 1 | 47 | | -0.401205 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 3 13 1 3 | 117 43 | 8433 | -0.121728 |
| 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | -0.161682 |
| 2 2 6 1 | 2 12 1 3 | 170 42 | 8288 | -0.087477 |
| 6 5 2 6 | 3 15 1 1 | 87 125 | 24639 | -0.081591 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.189980
Printed all double excitations greater than 0.062512
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1447 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6210 %
Double Excitation Contribution : 5.3790 %
||T1||/||T2|| : 4.1941
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 112 | | 0.947919 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 24 13 2 3 | 52 43 | 8368 | 0.069655 |
| 7 2 3 1 | 5 12 1 3 | 104 42 | 8222 | 0.066033 |
| 5 5 1 6 | 22 15 1 1 | 22 125 | 24574 | 0.051630 |
| 6 5 1 5 | 4 13 1 2 | 4 152 | 50958 | -0.051232 |
| 5 5 2 5 | 4 12 1 2 | 49 151 | 50857 | 0.054482 |
| 5 5 2 5 | 19 12 1 2 | 64 151 | 50872 | 0.047471 |
| 1 5 6 5 | 24 12 1 2 | 135 151 | 50943 | -0.066272 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.194547
Printed all double excitations greater than 0.046385
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.0603 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6444 %
Double Excitation Contribution : 5.3556 %
||T1||/||T2|| : 4.2038
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 113 | | 0.951535 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 25 13 2 3 | 53 43 | 8369 | 0.066598 |
| 7 2 3 1 | 6 12 1 3 | 105 42 | 8223 | 0.062528 |
| 6 5 1 5 | 10 14 3 2 | 40 153 | 51140 | -0.065636 |
| 5 5 2 5 | 10 14 1 2 | 55 153 | 51155 | -0.053474 |
| 2 5 5 5 | 4 13 2 2 | 100 152 | 51054 | 0.054570 |
| 1 5 6 5 | 4 13 1 2 | 115 152 | 51069 | 0.047364 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.194571
Printed all double excitations greater than 0.046284
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= 0.630056
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.608091 16.547002
2 0.629860 17.139366
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= 0.629860
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.608091 16.547009
2 0.629860 17.139355
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -198.746218055087894
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5470 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3566 %
Double Excitation Contribution : 9.6434 %
||T1||/||T2|| : 3.0610
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 | 46 | | -0.842104 |
| 5 2 | 2 1 | 47 | | -0.401108 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 3 13 1 3 | 117 43 | 8433 | -0.120938 |
| 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | -0.160184 |
| 2 2 6 1 | 2 12 1 3 | 170 42 | 8288 | -0.086722 |
| 6 5 2 6 | 3 15 1 1 | 87 125 | 24639 | -0.080650 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9614
Printed all single excitations greater than 0.190112
Printed all double excitations greater than 0.062108
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1394 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6845 %
Double Excitation Contribution : 5.3155 %
||T1||/||T2|| : 4.2205
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 112 | | 0.947831 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 24 13 2 3 | 52 43 | 8368 | 0.069299 |
| 7 2 3 1 | 5 12 1 3 | 104 42 | 8222 | 0.065531 |
| 5 5 1 6 | 22 15 1 1 | 22 125 | 24574 | 0.051099 |
| 6 5 1 5 | 4 13 1 2 | 4 152 | 50958 | -0.050541 |
| 5 5 2 5 | 4 12 1 2 | 49 151 | 50857 | 0.053875 |
| 5 5 2 5 | 19 12 1 2 | 64 151 | 50872 | 0.046863 |
| 1 5 6 5 | 24 12 1 2 | 135 151 | 50943 | -0.065540 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9602
Printed all single excitations greater than 0.194612
Printed all double excitations greater than 0.046111
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.608091
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.608125 16.547931
Converged root to diff. -0.000034 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -198.767952495620477
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5479 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3711 %
Double Excitation Contribution : 9.6289 %
||T1||/||T2|| : 3.0636
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 | 46 | | -0.842188 |
| 5 2 | 2 1 | 47 | | -0.401096 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 3 13 1 3 | 117 43 | 8433 | -0.120850 |
| 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | -0.160001 |
| 2 2 6 1 | 2 12 1 3 | 170 42 | 8288 | -0.086636 |
| 6 5 2 6 | 3 15 1 1 | 87 125 | 24639 | -0.080548 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9614
Printed all single excitations greater than 0.190127
Printed all double excitations greater than 0.062061
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 173886
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= 0.805356
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5681785969 15.4609260994
2 0.6168230469 16.7846089194
3 0.8061461140 21.9363516372
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.807899201011708
@@ 6 2 -198.759254750963777
@@ 6 3 -198.569931683895391
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4609 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9191 %
Double Excitation Contribution (+/-): 0.2792 % / 1.8017 %
||T1||/||T2|| : 6.8597
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 | 46 | | 0.881040 |
| 5 2 | 2 1 | 47 | | 0.432556 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 3 13 1 3 | 117 43 | (-) 8433 | 0.055111 |
| 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | 0.060552 |
| 6 5 2 6 | 3 15 1 1 | 87 125 | (-) 24639 | 0.037053 |
| 6 5 2 6 | 15 26 1 1 | 99 136 | (-) 26829 | 0.029526 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.197908
Printed all double excitations greater than 0.028851
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7846 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3143 %
Double Excitation Contribution (+/-): 0.4910 % / 1.1948 %
||T1||/||T2|| : 7.6369
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 112 | | 0.973134 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 24 13 2 3 | 52 43 | (-) 8368 | 0.034514 |
| 7 2 3 1 | 5 12 1 3 | 104 42 | (-) 8222 | 0.034109 |
| 6 1 1 1 | 14 8 1 3 | 14 62 | (+) 37828 | -0.030286 |
| 5 1 2 1 | 20 9 1 3 | 65 63 | (+) 38025 | -0.028596 |
| 6 5 1 5 | 4 13 1 2 | 4 152 | (-) 50958 | 0.026488 |
| 5 5 2 5 | 4 12 1 2 | 49 151 | (-) 50857 | -0.029769 |
| 1 5 6 5 | 24 12 1 2 | 135 151 | (-) 50943 | 0.029420 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.198307
Printed all double excitations greater than 0.025967
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.9364 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1929 %
Double Excitation Contribution (+/-): 0.4898 % / 1.3173 %
||T1||/||T2|| : 7.3714
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 113 | | 0.968268 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 25 13 2 3 | 53 43 | (-) 8369 | 0.033380 |
| 7 2 3 1 | 6 12 1 3 | 105 42 | (-) 8223 | 0.031396 |
| 6 1 1 1 | 15 8 1 3 | 15 62 | (+) 37829 | -0.030347 |
| 6 5 1 5 | 10 14 3 2 | 40 153 | (-) 51140 | 0.031394 |
| 5 5 2 5 | 10 14 1 2 | 55 153 | (-) 51155 | 0.027172 |
| 2 5 5 5 | 4 13 2 2 | 100 152 | (-) 51054 | -0.029383 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.198185
Printed all double excitations greater than 0.026886
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= 0.806146
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.568179 15.460944
2 0.616826 16.784698
3 0.806149 21.936438
Converged root to diff. -0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -198.569928519471517
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4609 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9191 %
Double Excitation Contribution (+/-): 0.2792 % / 1.8017 %
||T1||/||T2|| : 6.8597
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 | 46 | | 0.881041 |
| 5 2 | 2 1 | 47 | | 0.432558 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 3 13 1 3 | 117 43 | (-) 8433 | 0.055111 |
| 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | 0.060552 |
| 6 5 2 6 | 3 15 1 1 | 87 125 | (-) 24639 | 0.037053 |
| 6 5 2 6 | 15 26 1 1 | 99 136 | (-) 26829 | 0.029526 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.197908
Printed all double excitations greater than 0.028851
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7847 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3143 %
Double Excitation Contribution (+/-): 0.4910 % / 1.1948 %
||T1||/||T2|| : 7.6369
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 112 | | 0.973135 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 24 13 2 3 | 52 43 | (-) 8368 | 0.034514 |
| 7 2 3 1 | 5 12 1 3 | 104 42 | (-) 8222 | 0.034109 |
| 6 1 1 1 | 14 8 1 3 | 14 62 | (+) 37828 | -0.030286 |
| 5 1 2 1 | 20 9 1 3 | 65 63 | (+) 38025 | -0.028596 |
| 6 5 1 5 | 4 13 1 2 | 4 152 | (-) 50958 | 0.026488 |
| 5 5 2 5 | 4 12 1 2 | 49 151 | (-) 50857 | -0.029769 |
| 1 5 6 5 | 24 12 1 2 | 135 151 | (-) 50943 | 0.029420 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.198307
Printed all double excitations greater than 0.025967
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.9364 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1929 %
Double Excitation Contribution (+/-): 0.4898 % / 1.3173 %
||T1||/||T2|| : 7.3714
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 113 | | 0.968268 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 25 13 2 3 | 53 43 | (-) 8369 | 0.033380 |
| 7 2 3 1 | 6 12 1 3 | 105 42 | (-) 8223 | 0.031396 |
| 6 1 1 1 | 15 8 1 3 | 15 62 | (+) 37829 | -0.030347 |
| 6 5 1 5 | 10 14 3 2 | 40 153 | (-) 51140 | 0.031394 |
| 5 5 2 5 | 10 14 1 2 | 55 153 | (-) 51155 | 0.027172 |
| 2 5 5 5 | 4 13 2 2 | 100 152 | (-) 51054 | -0.029383 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.198185
Printed all double excitations greater than 0.026886
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= 0.616826
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.568425 15.467625
2 0.616583 16.778066
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= 0.616583
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.568425 15.467621
2 0.616582 16.778041
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -198.759496102293781
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4676 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9468 %
Double Excitation Contribution (+/-): 0.2767 % / 1.7766 %
||T1||/||T2|| : 6.9068
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 | 46 | | 0.881285 |
| 5 2 | 2 1 | 47 | | 0.431997 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 3 13 1 3 | 117 43 | (-) 8433 | 0.054719 |
| 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | 0.059859 |
| 6 5 2 6 | 3 15 1 1 | 87 125 | (-) 24639 | 0.036592 |
| 6 5 2 6 | 15 26 1 1 | 99 136 | (-) 26829 | 0.029120 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.197936
Printed all double excitations greater than 0.028658
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7780 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3373 %
Double Excitation Contribution (+/-): 0.4841 % / 1.1785 %
||T1||/||T2|| : 7.6906
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 112 | | 0.973147 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 24 13 2 3 | 52 43 | (-) 8368 | 0.034331 |
| 7 2 3 1 | 5 12 1 3 | 104 42 | (-) 8222 | 0.033869 |
| 6 1 1 1 | 14 8 1 3 | 14 62 | (+) 37828 | -0.030053 |
| 5 1 2 1 | 20 9 1 3 | 65 63 | (+) 38025 | -0.028442 |
| 6 5 1 5 | 4 13 1 2 | 4 152 | (-) 50958 | 0.026133 |
| 5 5 2 5 | 4 12 1 2 | 49 151 | (-) 50857 | -0.029432 |
| 1 5 6 5 | 24 12 1 2 | 135 151 | (-) 50943 | 0.029058 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.198330
Printed all double excitations greater than 0.025789
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.568425
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.568488 15.469333
Converged root to diff. -0.000063 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -198.807590239503071
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4693 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9536 %
Double Excitation Contribution (+/-): 0.2761 % / 1.7703 %
||T1||/||T2|| : 6.9186
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 | 46 | | 0.881363 |
| 5 2 | 2 1 | 47 | | 0.431894 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 3 13 1 3 | 117 43 | (-) 8433 | 0.054620 |
| 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | 0.059682 |
| 6 5 2 6 | 3 15 1 1 | 87 125 | (-) 24639 | 0.036482 |
| 6 5 2 6 | 15 26 1 1 | 99 136 | (-) 26829 | 0.029024 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.197943
Printed all double excitations greater than 0.028610
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 87016
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= 0.810546
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6077838184 16.5386389991
2 0.6300557986 17.1446904094
3 0.8106996663 22.0602600974
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.768293979485833
@@ 7 2 -198.746021999286455
@@ 7 3 -198.565378131628705
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5386 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2307 %
Double Excitation Contribution : 9.7693 %
||T1||/||T2|| : 3.0391
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 54 | | -0.841786 |
| 5 3 | 2 1 | 55 | | -0.401205 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 11 13 1 3 | 125 43 | 8441 | -0.121728 |
| 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | -0.161682 |
| 2 3 6 1 | 10 12 1 3 | 178 42 | 8296 | -0.087477 |
| 7 5 3 7 | 8 18 1 1 | 107 136 | 26837 | -0.081591 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.189980
Printed all double excitations greater than 0.062512
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1447 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6210 %
Double Excitation Contribution : 5.3790 %
||T1||/||T2|| : 4.1941
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 120 | | 0.947919 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 13 3 3 | 60 43 | 8376 | 0.069655 |
| 7 3 3 1 | 13 12 1 3 | 112 42 | 8230 | 0.066033 |
| 5 5 1 7 | 14 18 2 1 | 42 136 | 26772 | 0.051630 |
| 7 5 1 5 | 4 23 2 2 | 19 162 | 67033 | 0.047471 |
| 7 5 1 5 | 4 23 3 2 | 34 162 | 67048 | 0.054482 |
| 3 5 5 5 | 9 23 2 2 | 105 162 | 67119 | -0.051232 |
| 1 5 7 5 | 1 23 1 2 | 120 162 | 67134 | -0.066271 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.194547
Printed all double excitations greater than 0.046385
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.0603 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6444 %
Double Excitation Contribution : 5.3556 %
||T1||/||T2|| : 4.2038
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 121 | | 0.951535 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 5 13 3 3 | 61 43 | 8377 | 0.066598 |
| 7 3 3 1 | 14 12 1 3 | 113 42 | 8231 | 0.062528 |
| 7 5 1 5 | 10 25 1 2 | 10 164 | 67316 | -0.053474 |
| 7 5 1 5 | 10 25 2 2 | 25 164 | 67331 | -0.065636 |
| 5 5 3 5 | 17 24 1 2 | 70 163 | 67230 | 0.047364 |
| 3 5 5 5 | 4 24 1 2 | 85 163 | 67245 | 0.054570 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.194571
Printed all double excitations greater than 0.046284
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= 0.810700
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.607784 16.538633
2 0.630056 17.144699
3 0.810700 22.060269
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -198.565377821609900
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5386 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2307 %
Double Excitation Contribution : 9.7693 %
||T1||/||T2|| : 3.0391
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 54 | | -0.841786 |
| 5 3 | 2 1 | 55 | | -0.401205 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 11 13 1 3 | 125 43 | 8441 | -0.121728 |
| 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | -0.161682 |
| 2 3 6 1 | 10 12 1 3 | 178 42 | 8296 | -0.087477 |
| 7 5 3 7 | 8 18 1 1 | 107 136 | 26837 | -0.081591 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.189980
Printed all double excitations greater than 0.062512
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1447 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6210 %
Double Excitation Contribution : 5.3790 %
||T1||/||T2|| : 4.1941
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 120 | | 0.947919 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 13 3 3 | 60 43 | 8376 | 0.069655 |
| 7 3 3 1 | 13 12 1 3 | 112 42 | 8230 | 0.066033 |
| 5 5 1 7 | 14 18 2 1 | 42 136 | 26772 | 0.051630 |
| 7 5 1 5 | 4 23 2 2 | 19 162 | 67033 | 0.047471 |
| 7 5 1 5 | 4 23 3 2 | 34 162 | 67048 | 0.054482 |
| 3 5 5 5 | 9 23 2 2 | 105 162 | 67119 | -0.051232 |
| 1 5 7 5 | 1 23 1 2 | 120 162 | 67134 | -0.066272 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.194547
Printed all double excitations greater than 0.046385
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.0603 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6444 %
Double Excitation Contribution : 5.3556 %
||T1||/||T2|| : 4.2038
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 121 | | 0.951535 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 5 13 3 3 | 61 43 | 8377 | 0.066598 |
| 7 3 3 1 | 14 12 1 3 | 113 42 | 8231 | 0.062528 |
| 7 5 1 5 | 10 25 1 2 | 10 164 | 67316 | -0.053474 |
| 7 5 1 5 | 10 25 2 2 | 25 164 | 67331 | -0.065636 |
| 5 5 3 5 | 17 24 1 2 | 70 163 | 67230 | 0.047364 |
| 3 5 5 5 | 4 24 1 2 | 85 163 | 67245 | 0.054570 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.194571
Printed all double excitations greater than 0.046284
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= 0.630056
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.608091 16.547002
2 0.629860 17.139366
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= 0.629860
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.608091 16.547009
2 0.629860 17.139355
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -198.746218055087979
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5470 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3566 %
Double Excitation Contribution : 9.6434 %
||T1||/||T2|| : 3.0610
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 | 54 | | -0.842104 |
| 5 3 | 2 1 | 55 | | -0.401108 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 11 13 1 3 | 125 43 | 8441 | -0.120938 |
| 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | -0.160184 |
| 2 3 6 1 | 10 12 1 3 | 178 42 | 8296 | -0.086722 |
| 7 5 3 7 | 8 18 1 1 | 107 136 | 26837 | -0.080650 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9614
Printed all single excitations greater than 0.190112
Printed all double excitations greater than 0.062108
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1394 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6845 %
Double Excitation Contribution : 5.3155 %
||T1||/||T2|| : 4.2205
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 120 | | 0.947831 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 13 3 3 | 60 43 | 8376 | 0.069299 |
| 7 3 3 1 | 13 12 1 3 | 112 42 | 8230 | 0.065531 |
| 5 5 1 7 | 14 18 2 1 | 42 136 | 26772 | 0.051099 |
| 7 5 1 5 | 4 23 2 2 | 19 162 | 67033 | 0.046863 |
| 7 5 1 5 | 4 23 3 2 | 34 162 | 67048 | 0.053875 |
| 3 5 5 5 | 9 23 2 2 | 105 162 | 67119 | -0.050541 |
| 1 5 7 5 | 1 23 1 2 | 120 162 | 67134 | -0.065540 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9602
Printed all single excitations greater than 0.194612
Printed all double excitations greater than 0.046111
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.608091
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.608125 16.547931
Converged root to diff. -0.000034 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -198.767952495620506
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5479 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3711 %
Double Excitation Contribution : 9.6289 %
||T1||/||T2|| : 3.0636
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 | 54 | | -0.842188 |
| 5 3 | 2 1 | 55 | | -0.401096 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 11 13 1 3 | 125 43 | 8441 | -0.120850 |
| 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | -0.160001 |
| 2 3 6 1 | 10 12 1 3 | 178 42 | 8296 | -0.086636 |
| 7 5 3 7 | 8 18 1 1 | 107 136 | 26837 | -0.080548 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9614
Printed all single excitations greater than 0.190127
Printed all double excitations greater than 0.062061
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 173886
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= 0.805356
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5681785969 15.4609260994
2 0.6168230469 16.7846089194
3 0.8061461140 21.9363516372
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.807899201011736
@@ 7 2 -198.759254750963862
@@ 7 3 -198.569931683895447
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4609 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9191 %
Double Excitation Contribution (+/-): 0.2792 % / 1.8017 %
||T1||/||T2|| : 6.8597
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 | 54 | | 0.881040 |
| 5 3 | 2 1 | 55 | | 0.432556 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 11 13 1 3 | 125 43 | (-) 8441 | 0.055111 |
| 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | 0.060552 |
| 6 5 2 7 | 11 7 1 1 | 95 125 | (-) 24647 | 0.029526 |
| 7 5 3 7 | 8 18 1 1 | 107 136 | (-) 26837 | 0.037053 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.197908
Printed all double excitations greater than 0.028851
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7846 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3143 %
Double Excitation Contribution (+/-): 0.4910 % / 1.1948 %
||T1||/||T2|| : 7.6369
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 120 | | 0.973134 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 13 3 3 | 60 43 | (-) 8376 | 0.034514 |
| 7 3 3 1 | 13 12 1 3 | 112 42 | (-) 8230 | 0.034109 |
| 7 1 1 1 | 5 20 3 3 | 35 74 | (+) 54201 | -0.028596 |
| 1 1 7 1 | 11 18 1 3 | 130 72 | (+) 54004 | -0.030286 |
| 7 5 1 5 | 4 23 3 2 | 34 162 | (-) 67048 | -0.029769 |
| 3 5 5 5 | 9 23 2 2 | 105 162 | (-) 67119 | 0.026488 |
| 1 5 7 5 | 1 23 1 2 | 120 162 | (-) 67134 | 0.029420 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.198307
Printed all double excitations greater than 0.025967
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.9364 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1929 %
Double Excitation Contribution (+/-): 0.4898 % / 1.3173 %
||T1||/||T2|| : 7.3714
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 121 | | 0.968268 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 5 13 3 3 | 61 43 | (-) 8377 | 0.033380 |
| 7 3 3 1 | 14 12 1 3 | 113 42 | (-) 8231 | 0.031396 |
| 1 1 7 1 | 12 18 1 3 | 131 72 | (+) 54005 | -0.030347 |
| 7 5 1 5 | 10 25 1 2 | 10 164 | (-) 67316 | 0.027172 |
| 7 5 1 5 | 10 25 2 2 | 25 164 | (-) 67331 | 0.031394 |
| 3 5 5 5 | 4 24 1 2 | 85 163 | (-) 67245 | -0.029383 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.198185
Printed all double excitations greater than 0.026886
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= 0.806146
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.568179 15.460944
2 0.616826 16.784698
3 0.806149 21.936438
Converged root to diff. -0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -198.569928519471574
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4609 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9191 %
Double Excitation Contribution (+/-): 0.2792 % / 1.8017 %
||T1||/||T2|| : 6.8597
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 | 54 | | 0.881041 |
| 5 3 | 2 1 | 55 | | 0.432558 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 11 13 1 3 | 125 43 | (-) 8441 | 0.055111 |
| 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | 0.060552 |
| 6 5 2 7 | 11 7 1 1 | 95 125 | (-) 24647 | 0.029526 |
| 7 5 3 7 | 8 18 1 1 | 107 136 | (-) 26837 | 0.037053 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.197908
Printed all double excitations greater than 0.028851
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7847 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3143 %
Double Excitation Contribution (+/-): 0.4910 % / 1.1948 %
||T1||/||T2|| : 7.6369
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 120 | | 0.973135 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 13 3 3 | 60 43 | (-) 8376 | 0.034514 |
| 7 3 3 1 | 13 12 1 3 | 112 42 | (-) 8230 | 0.034109 |
| 7 1 1 1 | 5 20 3 3 | 35 74 | (+) 54201 | -0.028596 |
| 1 1 7 1 | 11 18 1 3 | 130 72 | (+) 54004 | -0.030286 |
| 7 5 1 5 | 4 23 3 2 | 34 162 | (-) 67048 | -0.029769 |
| 3 5 5 5 | 9 23 2 2 | 105 162 | (-) 67119 | 0.026488 |
| 1 5 7 5 | 1 23 1 2 | 120 162 | (-) 67134 | 0.029420 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.198307
Printed all double excitations greater than 0.025967
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.9364 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1929 %
Double Excitation Contribution (+/-): 0.4898 % / 1.3173 %
||T1||/||T2|| : 7.3714
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 121 | | 0.968268 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 5 13 3 3 | 61 43 | (-) 8377 | 0.033380 |
| 7 3 3 1 | 14 12 1 3 | 113 42 | (-) 8231 | 0.031396 |
| 1 1 7 1 | 12 18 1 3 | 131 72 | (+) 54005 | -0.030347 |
| 7 5 1 5 | 10 25 1 2 | 10 164 | (-) 67316 | 0.027172 |
| 7 5 1 5 | 10 25 2 2 | 25 164 | (-) 67331 | 0.031394 |
| 3 5 5 5 | 4 24 1 2 | 85 163 | (-) 67245 | -0.029383 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.198185
Printed all double excitations greater than 0.026886
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= 0.616826
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.568425 15.467625
2 0.616583 16.778066
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= 0.616583
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.568425 15.467621
2 0.616582 16.778041
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -198.759496102293809
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4676 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9468 %
Double Excitation Contribution (+/-): 0.2767 % / 1.7766 %
||T1||/||T2|| : 6.9068
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 | 54 | | 0.881285 |
| 5 3 | 2 1 | 55 | | 0.431997 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 11 13 1 3 | 125 43 | (-) 8441 | 0.054719 |
| 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | 0.059859 |
| 6 5 2 7 | 11 7 1 1 | 95 125 | (-) 24647 | 0.029120 |
| 7 5 3 7 | 8 18 1 1 | 107 136 | (-) 26837 | 0.036592 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.197936
Printed all double excitations greater than 0.028658
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7780 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3373 %
Double Excitation Contribution (+/-): 0.4841 % / 1.1785 %
||T1||/||T2|| : 7.6906
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 120 | | 0.973147 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 13 3 3 | 60 43 | (-) 8376 | 0.034331 |
| 7 3 3 1 | 13 12 1 3 | 112 42 | (-) 8230 | 0.033869 |
| 7 1 1 1 | 5 20 3 3 | 35 74 | (+) 54201 | -0.028442 |
| 1 1 7 1 | 11 18 1 3 | 130 72 | (+) 54004 | -0.030053 |
| 7 5 1 5 | 4 23 3 2 | 34 162 | (-) 67048 | -0.029432 |
| 3 5 5 5 | 9 23 2 2 | 105 162 | (-) 67119 | 0.026133 |
| 1 5 7 5 | 1 23 1 2 | 120 162 | (-) 67134 | 0.029058 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.198330
Printed all double excitations greater than 0.025789
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.568425
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.568488 15.469333
Converged root to diff. -0.000063 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -198.807590239503099
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4693 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9536 %
Double Excitation Contribution (+/-): 0.2761 % / 1.7703 %
||T1||/||T2|| : 6.9186
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 | 54 | | 0.881363 |
| 5 3 | 2 1 | 55 | | 0.431894 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 11 13 1 3 | 125 43 | (-) 8441 | 0.054620 |
| 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | 0.059682 |
| 6 5 2 7 | 11 7 1 1 | 95 125 | (-) 24647 | 0.029024 |
| 7 5 3 7 | 8 18 1 1 | 107 136 | (-) 26837 | 0.036482 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.197943
Printed all double excitations greater than 0.028610
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 82232
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= 1.056032
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7321829977 19.9237128624
2 0.7344133448 19.9844036949
3 0.8947069529 24.3462146494
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.643894800189031
@@ 8 2 -198.641664453062873
@@ 8 3 -198.481370845034320
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.9237 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9683 %
Double Excitation Contribution : 5.0317 %
||T1||/||T2|| : 4.3444
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | 0.685745 |
| 3 6 | 1 1 | 71 | | 0.685745 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 25 5 3 1 | 81 29 | 5625 | 0.049319 |
| 6 3 2 2 | 12 5 1 1 | 96 29 | 5640 | 0.049319 |
| 2 3 6 2 | 13 5 1 1 | 181 29 | 5725 | 0.050486 |
| 3 3 7 2 | 13 5 1 1 | 196 29 | 5740 | 0.050486 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.194903
Printed all double excitations greater than 0.044863
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.9844 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8132 %
Double Excitation Contribution : 5.1868 %
||T1||/||T2|| : 4.2755
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | 0.685037 |
| 3 6 | 1 1 | 71 | | -0.685037 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 25 5 3 1 | 81 29 | 5625 | -0.049430 |
| 6 3 2 2 | 12 5 1 1 | 96 29 | 5640 | 0.049430 |
| 2 3 6 2 | 13 5 1 1 | 181 29 | 5725 | -0.050342 |
| 3 3 7 2 | 13 5 1 1 | 196 29 | 5740 | 0.050342 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.194744
Printed all double excitations greater than 0.045549
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.3462 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7136 %
Double Excitation Contribution : 99.2864 %
||T1||/||T2|| : 0.0848
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | 0.047201 |
| 3 6 | 1 1 | 71 | | -0.047201 |
| 6 3 | 1 1 | 40 | | -0.034753 |
| 7 2 | 1 1 | 25 | | 0.034753 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | 0.581442 |
| 1 4 6 2 | 9 1 1 1 | 120 46 | 26490 | 0.266093 |
| 1 4 6 2 | 8 2 1 1 | 119 47 | 26635 | 0.269353 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | -0.581442 |
| 3 1 5 2 | 15 10 2 1 | 111 55 | 49111 | -0.269353 |
| 4 1 6 2 | 1 9 1 1 | 112 54 | 48966 | -0.266093 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.016895
Printed all double excitations greater than 0.199285
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= 0.894707
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.731968 19.917851
2 0.734199 19.978565
3 0.898557 24.450988
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= 0.898557
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.731971 19.917948
2 0.734207 19.978793
3 0.898468 24.448567
Converged root to diff. 0.000089 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -198.477609451937099
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.9179 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0324 %
Double Excitation Contribution : 4.9676 %
||T1||/||T2|| : 4.3738
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | 0.685985 |
| 3 6 | 1 1 | 71 | | 0.685985 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 25 5 3 1 | 81 29 | 5625 | 0.049001 |
| 6 3 2 2 | 12 5 1 1 | 96 29 | 5640 | 0.049001 |
| 2 3 6 2 | 13 5 1 1 | 181 29 | 5725 | 0.050261 |
| 3 3 7 2 | 13 5 1 1 | 196 29 | 5740 | 0.050261 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.194969
Printed all double excitations greater than 0.044576
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.9788 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8937 %
Double Excitation Contribution : 5.1063 %
||T1||/||T2|| : 4.3109
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | 0.685333 |
| 3 6 | 1 1 | 71 | | -0.685333 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 25 5 3 1 | 81 29 | 5625 | -0.049111 |
| 6 3 2 2 | 12 5 1 1 | 96 29 | 5640 | 0.049111 |
| 2 3 6 2 | 13 5 1 1 | 181 29 | 5725 | -0.050120 |
| 3 3 7 2 | 13 5 1 1 | 196 29 | 5740 | 0.050120 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.194827
Printed all double excitations greater than 0.045194
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.4486 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7036 %
Double Excitation Contribution : 99.2964 %
||T1||/||T2|| : 0.0842
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | 0.046241 |
| 3 6 | 1 1 | 71 | | -0.046241 |
| 6 3 | 1 1 | 40 | | -0.035306 |
| 7 2 | 1 1 | 25 | | 0.035306 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | 0.580965 |
| 1 4 6 2 | 9 1 1 1 | 120 46 | 26490 | 0.266663 |
| 1 4 6 2 | 8 2 1 1 | 119 47 | 26635 | 0.269811 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | -0.580965 |
| 3 1 5 2 | 15 10 2 1 | 111 55 | 49111 | -0.269811 |
| 4 1 6 2 | 1 9 1 1 | 112 54 | 48966 | -0.266663 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.016777
Printed all double excitations greater than 0.199295
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= 0.734207
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.731785 19.912872
2 0.734017 19.973618
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= 0.734017
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.731784 19.912862
2 0.734017 19.973608
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -198.642061199381033
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.9129 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0921 %
Double Excitation Contribution : 4.9079 %
||T1||/||T2|| : 4.4017
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | 0.686207 |
| 3 6 | 1 1 | 71 | | 0.686207 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 25 5 3 1 | 81 29 | 5625 | 0.048699 |
| 6 3 2 2 | 12 5 1 1 | 96 29 | 5640 | 0.048699 |
| 2 3 6 2 | 13 5 1 1 | 181 29 | 5725 | 0.050043 |
| 3 3 7 2 | 13 5 1 1 | 196 29 | 5740 | 0.050043 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.195030
Printed all double excitations greater than 0.044308
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.9736 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9654 %
Double Excitation Contribution : 5.0346 %
||T1||/||T2|| : 4.3431
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | 0.685597 |
| 3 6 | 1 1 | 71 | | -0.685597 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 25 5 3 1 | 81 29 | 5625 | -0.048829 |
| 6 3 2 2 | 12 5 1 1 | 96 29 | 5640 | 0.048829 |
| 2 3 6 2 | 13 5 1 1 | 181 29 | 5725 | -0.049921 |
| 3 3 7 2 | 13 5 1 1 | 196 29 | 5740 | 0.049921 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.194900
Printed all double excitations greater than 0.044876
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.731784
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.731780 19.912747
Converged root to diff. 0.000004 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -198.644297773547692
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.9127 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0921 %
Double Excitation Contribution : 4.9079 %
||T1||/||T2|| : 4.4017
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | 0.686207 |
| 3 6 | 1 1 | 71 | | 0.686207 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 25 5 3 1 | 81 29 | 5625 | 0.048699 |
| 6 3 2 2 | 12 5 1 1 | 96 29 | 5640 | 0.048699 |
| 2 3 6 2 | 13 5 1 1 | 181 29 | 5725 | 0.050043 |
| 3 3 7 2 | 13 5 1 1 | 196 29 | 5740 | 0.050043 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.195030
Printed all double excitations greater than 0.044308
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 164364
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= 1.059408
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7192039683 19.5705355070
2 0.7351011903 20.0031209229
3 0.8989145784 24.4607099654
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.656873829578842
@@ 8 2 -198.640976607569996
@@ 8 3 -198.477163219464131
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.5705 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3018 %
Double Excitation Contribution (+/-): 0.4597 % / 1.2385 %
||T1||/||T2|| : 7.6082
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | 0.695563 |
| 3 6 | 1 1 | 71 | | 0.695563 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 25 7 2 2 | 53 15 | (-) 2825 | -0.009539 |
| 5 4 1 1 | 12 7 3 2 | 68 15 | (-) 2840 | -0.009539 |
| 1 4 5 1 | 12 7 2 2 | 153 15 | (-) 2925 | -0.005315 |
| 1 4 5 1 | 27 7 2 2 | 168 15 | (-) 2940 | -0.005315 |
| 5 3 1 2 | 25 5 3 1 | 81 29 | (-) 5625 | 0.024970 |
| 5 3 1 2 | 1 6 2 1 | 29 30 | (+) 5771 | 0.005297 |
| 5 3 1 2 | 16 6 2 1 | 44 30 | (+) 5786 | 0.005297 |
| 6 3 2 2 | 12 5 1 1 | 96 29 | (-) 5640 | 0.024970 |
| 6 3 2 2 | 1 7 1 1 | 85 31 | (-) 6025 | -0.006958 |
| 7 3 3 2 | 1 7 1 1 | 100 31 | (-) 6040 | -0.006958 |
| 1 3 5 2 | 13 5 1 1 | 127 29 | (+) 5671 | 0.007861 |
| 1 3 5 2 | 13 5 1 1 | 127 29 | (-) 5671 | 0.008705 |
| 1 3 5 2 | 1 5 2 1 | 142 29 | (+) 5686 | 0.007861 |
| 1 3 5 2 | 1 5 2 1 | 142 29 | (-) 5686 | 0.008705 |
| 2 3 6 2 | 13 5 1 1 | 181 29 | (-) 5725 | 0.025581 |
| 3 3 7 2 | 13 5 1 1 | 196 29 | (-) 5740 | 0.025581 |
| 5 2 1 3 | 25 12 1 1 | 25 51 | (-) 9925 | -0.006016 |
| 5 2 1 3 | 12 12 2 1 | 40 51 | (-) 9940 | -0.008131 |
| 7 2 3 3 | 10 4 1 1 | 109 43 | (-) 8425 | -0.008131 |
| 1 2 5 3 | 10 4 1 1 | 124 43 | (-) 8440 | -0.006016 |
| 5 7 1 6 | 11 2 3 1 | 67 72 | (-) 14125 | -0.006723 |
| 5 7 1 6 | 26 2 3 1 | 82 72 | (-) 14140 | -0.006723 |
| 3 7 7 6 | 10 15 1 1 | 193 85 | (-) 16825 | 0.011729 |
| 5 6 1 7 | 10 1 1 1 | 10 86 | (-) 16840 | 0.007702 |
| 5 6 1 7 | 28 1 2 1 | 56 86 | (+) 16886 | 0.015981 |
| 5 6 1 7 | 1 1 3 1 | 57 86 | (+) 16887 | 0.006760 |
| 5 6 1 7 | 12 2 1 1 | 12 87 | (-) 17040 | -0.006158 |
| 5 6 1 7 | 11 9 1 1 | 11 94 | (+) 18425 | 0.006653 |
| 5 6 1 7 | 11 9 1 1 | 11 94 | (-) 18425 | 0.007325 |
| 5 6 1 7 | 26 9 1 1 | 26 94 | (+) 18440 | 0.007313 |
| 5 6 1 7 | 26 9 1 1 | 26 94 | (-) 18440 | 0.008887 |
| 6 6 2 7 | 11 1 1 1 | 95 86 | (-) 16925 | 0.008887 |
| 7 6 3 7 | 11 1 1 1 | 110 86 | (+) 16940 | 0.006653 |
| 7 6 3 7 | 11 1 1 1 | 110 86 | (-) 16940 | 0.007325 |
| 7 6 3 7 | 10 8 1 1 | 109 93 | (-) 18325 | 0.007702 |
| 7 6 3 7 | 12 9 1 1 | 111 94 | (-) 18525 | -0.006158 |
| 1 6 5 7 | 10 8 1 1 | 124 93 | (-) 18340 | 0.011729 |
| 1 6 5 7 | 12 9 1 1 | 126 94 | (-) 18540 | -0.008452 |
| 3 6 7 7 | 12 1 1 1 | 195 86 | (-) 17025 | -0.008452 |
| 6 4 1 2 | 1 1 3 1 | 31 46 | (+) 26401 | -0.021920 |
| 6 4 1 2 | 1 2 3 1 | 31 47 | (+) 26547 | -0.021122 |
| 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | -0.015219 |
| 1 4 6 2 | 9 1 1 1 | 120 46 | (-) 26490 | -0.009074 |
| 1 4 6 2 | 8 2 1 1 | 119 47 | (-) 26635 | -0.009562 |
| 6 7 1 5 | 2 2 3 2 | 32 97 | (-) 33848 | -0.005929 |
| 5 7 2 5 | 1 2 1 2 | 46 97 | (-) 33862 | -0.005264 |
| 5 7 2 5 | 9 2 1 2 | 54 97 | (+) 33870 | 0.005685 |
| 2 7 5 5 | 15 2 2 2 | 111 97 | (-) 33927 | -0.005438 |
| 1 7 6 5 | 8 2 1 2 | 119 97 | (-) 33935 | 0.007299 |
| 5 8 2 6 | 1 2 1 1 | 46 112 | (-) 36052 | -0.005598 |
| 5 8 2 6 | 9 2 1 1 | 54 112 | (-) 36060 | -0.006959 |
| 5 8 2 6 | 11 2 1 1 | 56 112 | (-) 36062 | 0.005725 |
| 1 8 6 6 | 11 2 1 1 | 122 112 | (+) 36128 | 0.007471 |
| 1 8 6 6 | 11 2 1 1 | 122 112 | (-) 36128 | -0.005435 |
| 7 1 1 2 | 1 9 3 1 | 31 54 | (+) 48885 | -0.021920 |
| 7 1 1 2 | 1 10 3 1 | 31 55 | (+) 49031 | -0.021122 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | -0.015219 |
| 3 1 5 2 | 15 10 2 1 | 111 55 | (-) 49111 | -0.009562 |
| 4 1 6 2 | 1 9 1 1 | 112 54 | (-) 48966 | -0.009074 |
| 7 6 1 5 | 2 2 3 2 | 32 97 | (-) 55164 | -0.005929 |
| 8 6 2 5 | 1 2 1 2 | 46 97 | (+) 55178 | 0.005685 |
| 5 6 3 5 | 20 2 1 2 | 73 97 | (-) 55205 | -0.005264 |
| 3 6 5 5 | 15 2 2 2 | 111 97 | (-) 55243 | 0.007299 |
| 1 6 7 5 | 20 2 1 2 | 139 97 | (-) 55271 | -0.005438 |
| 8 5 2 6 | 1 10 1 1 | 46 120 | (-) 58536 | -0.006959 |
| 8 5 2 6 | 3 10 1 1 | 48 120 | (-) 58538 | -0.005725 |
| 5 5 3 6 | 20 10 1 1 | 73 120 | (-) 58563 | -0.005598 |
| 4 5 6 6 | 3 10 1 1 | 114 120 | (-) 58604 | 0.005435 |
| 8 5 1 5 | 2 28 3 1 | 18 139 | (-) 76250 | 0.006880 |
| 7 5 2 5 | 6 1 1 2 | 30 140 | (-) 76362 | 0.009753 |
| 7 5 2 5 | 8 1 1 2 | 32 140 | (-) 76364 | 0.006241 |
| 6 5 3 5 | 6 28 1 1 | 45 139 | (+) 76277 | -0.007964 |
| 6 5 3 5 | 6 28 1 1 | 45 139 | (-) 76277 | 0.011936 |
| 6 5 3 5 | 7 28 1 1 | 46 139 | (+) 76278 | -0.007311 |
| 6 5 3 5 | 7 28 1 1 | 46 139 | (-) 76278 | 0.008044 |
| 6 5 3 5 | 10 28 1 1 | 49 139 | (-) 76281 | 0.005482 |
| 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | 0.021329 |
| 4 5 5 5 | 5 1 1 2 | 59 140 | (-) 76391 | 0.008231 |
| 3 5 6 5 | 2 28 1 1 | 72 139 | (-) 76304 | -0.018537 |
| 3 5 6 5 | 3 28 1 1 | 73 139 | (+) 76305 | -0.007313 |
| 3 5 6 5 | 4 28 1 1 | 74 139 | (-) 76306 | 0.008469 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | (+) 76405 | -0.015981 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | 0.018535 |
| 3 5 6 5 | 4 1 1 2 | 74 140 | (+) 76406 | -0.006760 |
| 3 5 6 5 | 4 1 1 2 | 74 140 | (-) 76406 | 0.006684 |
| 3 5 6 5 | 11 4 1 2 | 81 143 | (+) 76713 | 0.008099 |
| 2 5 7 5 | 2 28 1 1 | 87 139 | (-) 76319 | -0.016483 |
| 2 5 7 5 | 4 28 1 1 | 89 139 | (-) 76321 | 0.007345 |
| 8 6 1 6 | 1 2 1 1 | 1 169 | (+) 79233 | -0.007311 |
| 8 6 1 6 | 1 2 1 1 | 1 169 | (-) 79233 | 0.008044 |
| 8 6 1 6 | 4 2 1 1 | 4 169 | (-) 79236 | 0.005482 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | 0.018535 |
| 8 6 1 6 | 6 3 2 1 | 14 170 | (-) 79346 | 0.006684 |
| 8 6 1 6 | 5 6 3 1 | 21 173 | (+) 79653 | 0.008099 |
| 7 6 2 6 | 3 2 1 1 | 27 169 | (-) 79259 | -0.016483 |
| 7 6 2 6 | 5 2 1 1 | 29 169 | (-) 79261 | 0.007345 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | 0.021329 |
| 7 6 2 6 | 5 3 1 1 | 29 170 | (-) 79361 | 0.008231 |
| 6 6 3 6 | 3 2 1 1 | 42 169 | (-) 79274 | -0.018537 |
| 6 6 3 6 | 5 2 1 1 | 44 169 | (-) 79276 | 0.008469 |
| 3 6 6 6 | 3 1 1 1 | 73 168 | (-) 79205 | 0.006880 |
| 3 6 6 6 | 15 2 1 1 | 85 169 | (-) 79317 | 0.009753 |
| 2 6 7 6 | 15 1 1 1 | 100 168 | (+) 79232 | -0.007964 |
| 2 6 7 6 | 15 1 1 1 | 100 168 | (-) 79232 | 0.011936 |
| 2 6 7 6 | 2 2 1 1 | 87 169 | (-) 79319 | 0.006241 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.198294
Printed all double excitations greater than 0.005213
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.0031 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2314 %
Double Excitation Contribution (+/-): 0.5061 % / 1.2625 %
||T1||/||T2|| : 7.4526
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | 0.697141 |
| 3 6 | 1 1 | 71 | | -0.697141 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 25 7 2 2 | 53 15 | (-) 2825 | 0.009443 |
| 5 4 1 1 | 12 7 3 2 | 68 15 | (-) 2840 | -0.009443 |
| 5 3 1 2 | 25 5 3 1 | 81 29 | (-) 5625 | -0.025149 |
| 5 3 1 2 | 1 6 2 1 | 29 30 | (+) 5771 | -0.005878 |
| 5 3 1 2 | 1 6 2 1 | 29 30 | (-) 5771 | -0.005447 |
| 5 3 1 2 | 16 6 2 1 | 44 30 | (+) 5786 | 0.005878 |
| 5 3 1 2 | 16 6 2 1 | 44 30 | (-) 5786 | 0.005447 |
| 6 3 2 2 | 12 5 1 1 | 96 29 | (-) 5640 | 0.025149 |
| 6 3 2 2 | 1 7 1 1 | 85 31 | (-) 6025 | 0.006954 |
| 7 3 3 2 | 1 7 1 1 | 100 31 | (-) 6040 | -0.006954 |
| 1 3 5 2 | 13 5 1 1 | 127 29 | (+) 5671 | -0.008457 |
| 1 3 5 2 | 13 5 1 1 | 127 29 | (-) 5671 | -0.009619 |
| 1 3 5 2 | 1 5 2 1 | 142 29 | (+) 5686 | 0.008457 |
| 1 3 5 2 | 1 5 2 1 | 142 29 | (-) 5686 | 0.009619 |
| 2 3 6 2 | 13 5 1 1 | 181 29 | (-) 5725 | -0.025756 |
| 3 3 7 2 | 13 5 1 1 | 196 29 | (-) 5740 | 0.025756 |
| 5 2 1 3 | 25 12 1 1 | 25 51 | (-) 9925 | 0.006135 |
| 5 2 1 3 | 12 12 2 1 | 40 51 | (-) 9940 | -0.008385 |
| 7 2 3 3 | 10 4 1 1 | 109 43 | (-) 8425 | 0.008385 |
| 1 2 5 3 | 10 4 1 1 | 124 43 | (-) 8440 | -0.006135 |
| 5 7 1 6 | 11 2 3 1 | 67 72 | (-) 14125 | 0.007151 |
| 5 7 1 6 | 26 2 3 1 | 82 72 | (-) 14140 | -0.007151 |
| 3 7 7 6 | 10 15 1 1 | 193 85 | (-) 16825 | -0.014404 |
| 5 6 1 7 | 10 1 1 1 | 10 86 | (-) 16840 | 0.009262 |
| 5 6 1 7 | 28 1 2 1 | 56 86 | (+) 16886 | 0.016889 |
| 5 6 1 7 | 1 1 3 1 | 57 86 | (+) 16887 | 0.007477 |
| 5 6 1 7 | 12 2 1 1 | 12 87 | (-) 17040 | -0.005887 |
| 5 6 1 7 | 11 9 1 1 | 11 94 | (+) 18425 | -0.007274 |
| 5 6 1 7 | 11 9 1 1 | 11 94 | (-) 18425 | -0.007305 |
| 5 6 1 7 | 26 9 1 1 | 26 94 | (+) 18440 | 0.007443 |
| 5 6 1 7 | 26 9 1 1 | 26 94 | (-) 18440 | 0.009041 |
| 6 6 2 7 | 11 1 1 1 | 95 86 | (-) 16925 | -0.009041 |
| 7 6 3 7 | 11 1 1 1 | 110 86 | (+) 16940 | 0.007274 |
| 7 6 3 7 | 11 1 1 1 | 110 86 | (-) 16940 | 0.007305 |
| 7 6 3 7 | 10 8 1 1 | 109 93 | (-) 18325 | -0.009262 |
| 7 6 3 7 | 12 9 1 1 | 111 94 | (-) 18525 | 0.005887 |
| 1 6 5 7 | 10 8 1 1 | 124 93 | (-) 18340 | 0.014404 |
| 1 6 5 7 | 12 9 1 1 | 126 94 | (-) 18540 | -0.008704 |
| 3 6 7 7 | 12 1 1 1 | 195 86 | (-) 17025 | 0.008704 |
| 6 4 1 2 | 1 1 3 1 | 31 46 | (+) 26401 | 0.021955 |
| 6 4 1 2 | 1 2 3 1 | 31 47 | (+) 26547 | 0.021103 |
| 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | -0.006118 |
| 6 7 1 5 | 2 2 3 2 | 32 97 | (-) 33848 | -0.006142 |
| 5 7 2 5 | 1 2 1 2 | 46 97 | (-) 33862 | -0.005343 |
| 5 7 2 5 | 9 2 1 2 | 54 97 | (+) 33870 | 0.005779 |
| 5 7 2 5 | 11 2 1 2 | 56 97 | (-) 33872 | 0.005343 |
| 1 7 6 5 | 8 2 1 2 | 119 97 | (-) 33935 | 0.007743 |
| 5 8 2 6 | 1 2 1 1 | 46 112 | (-) 36052 | 0.005726 |
| 5 8 2 6 | 9 2 1 1 | 54 112 | (-) 36060 | 0.006098 |
| 5 8 2 6 | 11 2 1 1 | 56 112 | (-) 36062 | -0.005726 |
| 1 8 6 6 | 8 2 1 1 | 119 112 | (+) 36125 | 0.010823 |
| 1 8 6 6 | 8 2 1 1 | 119 112 | (-) 36125 | -0.005966 |
| 1 8 6 6 | 9 2 1 1 | 120 112 | (+) 36126 | 0.010362 |
| 1 8 6 6 | 9 2 1 1 | 120 112 | (-) 36126 | -0.008871 |
| 1 8 6 6 | 8 3 1 1 | 119 113 | (+) 36271 | -0.006628 |
| 1 8 6 6 | 8 3 1 1 | 119 113 | (-) 36271 | 0.006281 |
| 1 8 6 6 | 9 3 1 1 | 120 113 | (+) 36272 | -0.005694 |
| 7 1 1 2 | 1 9 3 1 | 31 54 | (+) 48885 | -0.021955 |
| 7 1 1 2 | 1 10 3 1 | 31 55 | (+) 49031 | -0.021103 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | 0.006118 |
| 7 6 1 5 | 2 2 3 2 | 32 97 | (-) 55164 | 0.006142 |
| 8 6 2 5 | 1 2 1 2 | 46 97 | (+) 55178 | -0.005779 |
| 8 6 2 5 | 3 2 1 2 | 48 97 | (-) 55180 | 0.005343 |
| 5 6 3 5 | 20 2 1 2 | 73 97 | (-) 55205 | 0.005343 |
| 3 6 5 5 | 15 2 2 2 | 111 97 | (-) 55243 | -0.007743 |
| 8 5 2 6 | 1 10 1 1 | 46 120 | (-) 58536 | -0.006098 |
| 8 5 2 6 | 3 10 1 1 | 48 120 | (-) 58538 | -0.005726 |
| 5 5 3 6 | 20 10 1 1 | 73 120 | (-) 58563 | -0.005726 |
| 3 5 5 6 | 15 10 2 1 | 111 120 | (-) 58601 | 0.005966 |
| 3 5 5 6 | 15 11 2 1 | 111 121 | (-) 58747 | -0.006281 |
| 4 5 6 6 | 1 10 1 1 | 112 120 | (-) 58602 | 0.008871 |
| 8 5 1 5 | 2 28 3 1 | 18 139 | (-) 76250 | -0.006950 |
| 7 5 2 5 | 6 1 1 2 | 30 140 | (-) 76362 | -0.009901 |
| 7 5 2 5 | 8 1 1 2 | 32 140 | (-) 76364 | -0.006361 |
| 6 5 3 5 | 6 28 1 1 | 45 139 | (+) 76277 | 0.007938 |
| 6 5 3 5 | 6 28 1 1 | 45 139 | (-) 76277 | -0.012178 |
| 6 5 3 5 | 7 28 1 1 | 46 139 | (+) 76278 | 0.007275 |
| 6 5 3 5 | 7 28 1 1 | 46 139 | (-) 76278 | -0.007968 |
| 6 5 3 5 | 10 28 1 1 | 49 139 | (-) 76281 | -0.005480 |
| 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | -0.021794 |
| 4 5 5 5 | 5 1 1 2 | 59 140 | (-) 76391 | -0.008325 |
| 3 5 6 5 | 2 28 1 1 | 72 139 | (-) 76304 | 0.021586 |
| 3 5 6 5 | 3 28 1 1 | 73 139 | (+) 76305 | 0.007443 |
| 3 5 6 5 | 4 28 1 1 | 74 139 | (-) 76306 | -0.008726 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | (+) 76405 | 0.016889 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | -0.019073 |
| 3 5 6 5 | 4 1 1 2 | 74 140 | (+) 76406 | 0.007477 |
| 3 5 6 5 | 4 1 1 2 | 74 140 | (-) 76406 | -0.006410 |
| 3 5 6 5 | 11 4 1 2 | 81 143 | (+) 76713 | -0.008224 |
| 2 5 7 5 | 2 28 1 1 | 87 139 | (-) 76319 | 0.016444 |
| 2 5 7 5 | 4 28 1 1 | 89 139 | (-) 76321 | -0.007341 |
| 8 6 1 6 | 1 2 1 1 | 1 169 | (+) 79233 | -0.007275 |
| 8 6 1 6 | 1 2 1 1 | 1 169 | (-) 79233 | 0.007968 |
| 8 6 1 6 | 4 2 1 1 | 4 169 | (-) 79236 | 0.005480 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | 0.019073 |
| 8 6 1 6 | 6 3 2 1 | 14 170 | (-) 79346 | 0.006410 |
| 8 6 1 6 | 5 6 3 1 | 21 173 | (+) 79653 | 0.008224 |
| 7 6 2 6 | 3 2 1 1 | 27 169 | (-) 79259 | -0.016444 |
| 7 6 2 6 | 5 2 1 1 | 29 169 | (-) 79261 | 0.007341 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | 0.021794 |
| 7 6 2 6 | 5 3 1 1 | 29 170 | (-) 79361 | 0.008325 |
| 6 6 3 6 | 3 2 1 1 | 42 169 | (-) 79274 | -0.021586 |
| 6 6 3 6 | 5 2 1 1 | 44 169 | (-) 79276 | 0.008726 |
| 3 6 6 6 | 3 1 1 1 | 73 168 | (-) 79205 | 0.006950 |
| 3 6 6 6 | 15 2 1 1 | 85 169 | (-) 79317 | 0.009901 |
| 2 6 7 6 | 15 1 1 1 | 100 168 | (+) 79232 | -0.007938 |
| 2 6 7 6 | 15 1 1 1 | 100 168 | (-) 79232 | 0.012178 |
| 2 6 7 6 | 2 2 1 1 | 87 169 | (-) 79319 | 0.006361 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9928
Printed all single excitations greater than 0.198224
Printed all double excitations greater than 0.005320
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.4607 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.4687 %
Double Excitation Contribution (+/-): 0.3550 % / 97.1763 %
||T1||/||T2|| : 0.1591
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | 0.078834 |
| 3 6 | 1 1 | 71 | | 0.078834 |
| 6 3 | 1 1 | 40 | | -0.074433 |
| 7 2 | 1 1 | 25 | | -0.074433 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | 0.575536 |
| 1 4 6 2 | 9 1 1 1 | 120 46 | (-) 26490 | 0.261892 |
| 1 4 6 2 | 8 2 1 1 | 119 47 | (-) 26635 | 0.266064 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | 0.575536 |
| 3 1 5 2 | 15 10 2 1 | 111 55 | (-) 49111 | 0.266064 |
| 4 1 6 2 | 1 9 1 1 | 112 54 | (-) 48966 | 0.261892 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.031424
Printed all double excitations greater than 0.197516
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= 0.898915
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.718967 19.564076
2 0.734883 19.997172
3 0.902725 24.564401
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= 0.902725
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.718981 19.564480
2 0.734898 19.997598
3 0.902638 24.562019
Converged root to diff. 0.000088 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -198.473440163829650
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.5645 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3262 %
Double Excitation Contribution (+/-): 0.4539 % / 1.2199 %
||T1||/||T2|| : 7.6646
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | 0.695657 |
| 3 6 | 1 1 | 71 | | 0.695657 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 25 7 2 2 | 53 15 | (-) 2825 | -0.009516 |
| 5 4 1 1 | 12 7 3 2 | 68 15 | (-) 2840 | -0.009516 |
| 1 4 5 1 | 12 7 2 2 | 153 15 | (-) 2925 | -0.005311 |
| 1 4 5 1 | 27 7 2 2 | 168 15 | (-) 2940 | -0.005311 |
| 5 3 1 2 | 25 5 3 1 | 81 29 | (-) 5625 | 0.024808 |
| 5 3 1 2 | 1 6 2 1 | 29 30 | (+) 5771 | 0.005255 |
| 5 3 1 2 | 16 6 2 1 | 44 30 | (+) 5786 | 0.005255 |
| 6 3 2 2 | 12 5 1 1 | 96 29 | (-) 5640 | 0.024808 |
| 6 3 2 2 | 1 7 1 1 | 85 31 | (-) 6025 | -0.006956 |
| 7 3 3 2 | 1 7 1 1 | 100 31 | (-) 6040 | -0.006956 |
| 1 3 5 2 | 13 5 1 1 | 127 29 | (+) 5671 | 0.007768 |
| 1 3 5 2 | 13 5 1 1 | 127 29 | (-) 5671 | 0.008616 |
| 1 3 5 2 | 1 5 2 1 | 142 29 | (+) 5686 | 0.007768 |
| 1 3 5 2 | 1 5 2 1 | 142 29 | (-) 5686 | 0.008616 |
| 2 3 6 2 | 13 5 1 1 | 181 29 | (-) 5725 | 0.025467 |
| 3 3 7 2 | 13 5 1 1 | 196 29 | (-) 5740 | 0.025467 |
| 5 2 1 3 | 25 12 1 1 | 25 51 | (-) 9925 | -0.005969 |
| 5 2 1 3 | 12 12 2 1 | 40 51 | (-) 9940 | -0.008082 |
| 7 2 3 3 | 10 4 1 1 | 109 43 | (-) 8425 | -0.008082 |
| 1 2 5 3 | 10 4 1 1 | 124 43 | (-) 8440 | -0.005969 |
| 5 7 1 6 | 11 2 3 1 | 67 72 | (-) 14125 | -0.006684 |
| 5 7 1 6 | 26 2 3 1 | 82 72 | (-) 14140 | -0.006684 |
| 3 7 7 6 | 10 15 1 1 | 193 85 | (-) 16825 | 0.011595 |
| 5 6 1 7 | 10 1 1 1 | 10 86 | (-) 16840 | 0.007587 |
| 5 6 1 7 | 28 1 2 1 | 56 86 | (+) 16886 | 0.015729 |
| 5 6 1 7 | 1 1 3 1 | 57 86 | (+) 16887 | 0.006740 |
| 5 6 1 7 | 12 2 1 1 | 12 87 | (-) 17040 | -0.006153 |
| 5 6 1 7 | 11 9 1 1 | 11 94 | (+) 18425 | 0.006625 |
| 5 6 1 7 | 11 9 1 1 | 11 94 | (-) 18425 | 0.007294 |
| 5 6 1 7 | 26 9 1 1 | 26 94 | (+) 18440 | 0.007298 |
| 5 6 1 7 | 26 9 1 1 | 26 94 | (-) 18440 | 0.008855 |
| 6 6 2 7 | 11 1 1 1 | 95 86 | (-) 16925 | 0.008855 |
| 7 6 3 7 | 11 1 1 1 | 110 86 | (+) 16940 | 0.006625 |
| 7 6 3 7 | 11 1 1 1 | 110 86 | (-) 16940 | 0.007294 |
| 7 6 3 7 | 10 8 1 1 | 109 93 | (-) 18325 | 0.007587 |
| 7 6 3 7 | 12 9 1 1 | 111 94 | (-) 18525 | -0.006153 |
| 1 6 5 7 | 10 8 1 1 | 124 93 | (-) 18340 | 0.011595 |
| 1 6 5 7 | 12 9 1 1 | 126 94 | (-) 18540 | -0.008441 |
| 3 6 7 7 | 12 1 1 1 | 195 86 | (-) 17025 | -0.008441 |
| 6 4 1 2 | 1 1 3 1 | 31 46 | (+) 26401 | -0.021764 |
| 6 4 1 2 | 1 2 3 1 | 31 47 | (+) 26547 | -0.021018 |
| 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | -0.014855 |
| 1 4 6 2 | 9 1 1 1 | 120 46 | (-) 26490 | -0.008895 |
| 1 4 6 2 | 8 2 1 1 | 119 47 | (-) 26635 | -0.009377 |
| 6 7 1 5 | 2 2 3 2 | 32 97 | (-) 33848 | -0.005914 |
| 5 7 2 5 | 1 2 1 2 | 46 97 | (-) 33862 | -0.005247 |
| 5 7 2 5 | 9 2 1 2 | 54 97 | (+) 33870 | 0.005645 |
| 2 7 5 5 | 15 2 2 2 | 111 97 | (-) 33927 | -0.005424 |
| 1 7 6 5 | 8 2 1 2 | 119 97 | (-) 33935 | 0.007252 |
| 5 8 2 6 | 1 2 1 1 | 46 112 | (-) 36052 | -0.005572 |
| 5 8 2 6 | 9 2 1 1 | 54 112 | (-) 36060 | -0.006874 |
| 5 8 2 6 | 11 2 1 1 | 56 112 | (-) 36062 | 0.005696 |
| 1 8 6 6 | 11 2 1 1 | 122 112 | (+) 36128 | 0.007437 |
| 1 8 6 6 | 11 2 1 1 | 122 112 | (-) 36128 | -0.005414 |
| 7 1 1 2 | 1 9 3 1 | 31 54 | (+) 48885 | -0.021764 |
| 7 1 1 2 | 1 10 3 1 | 31 55 | (+) 49031 | -0.021018 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | -0.014855 |
| 3 1 5 2 | 15 10 2 1 | 111 55 | (-) 49111 | -0.009377 |
| 4 1 6 2 | 1 9 1 1 | 112 54 | (-) 48966 | -0.008895 |
| 7 6 1 5 | 2 2 3 2 | 32 97 | (-) 55164 | -0.005914 |
| 8 6 2 5 | 1 2 1 2 | 46 97 | (+) 55178 | 0.005645 |
| 5 6 3 5 | 20 2 1 2 | 73 97 | (-) 55205 | -0.005247 |
| 3 6 5 5 | 15 2 2 2 | 111 97 | (-) 55243 | 0.007252 |
| 1 6 7 5 | 20 2 1 2 | 139 97 | (-) 55271 | -0.005424 |
| 8 5 2 6 | 1 10 1 1 | 46 120 | (-) 58536 | -0.006874 |
| 8 5 2 6 | 3 10 1 1 | 48 120 | (-) 58538 | -0.005696 |
| 5 5 3 6 | 20 10 1 1 | 73 120 | (-) 58563 | -0.005572 |
| 4 5 6 6 | 3 10 1 1 | 114 120 | (-) 58604 | 0.005414 |
| 8 5 1 5 | 2 28 3 1 | 18 139 | (-) 76250 | 0.006844 |
| 7 5 2 5 | 6 1 1 2 | 30 140 | (-) 76362 | 0.009728 |
| 7 5 2 5 | 8 1 1 2 | 32 140 | (-) 76364 | 0.006221 |
| 6 5 3 5 | 6 28 1 1 | 45 139 | (+) 76277 | -0.007859 |
| 6 5 3 5 | 6 28 1 1 | 45 139 | (-) 76277 | 0.011811 |
| 6 5 3 5 | 7 28 1 1 | 46 139 | (+) 76278 | -0.007259 |
| 6 5 3 5 | 7 28 1 1 | 46 139 | (-) 76278 | 0.007986 |
| 6 5 3 5 | 10 28 1 1 | 49 139 | (-) 76281 | 0.005476 |
| 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | 0.021094 |
| 4 5 5 5 | 5 1 1 2 | 59 140 | (-) 76391 | 0.008217 |
| 3 5 6 5 | 2 28 1 1 | 72 139 | (-) 76304 | -0.018330 |
| 3 5 6 5 | 3 28 1 1 | 73 139 | (+) 76305 | -0.007298 |
| 3 5 6 5 | 4 28 1 1 | 74 139 | (-) 76306 | 0.008456 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | (+) 76405 | -0.015729 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | 0.018309 |
| 3 5 6 5 | 4 1 1 2 | 74 140 | (+) 76406 | -0.006740 |
| 3 5 6 5 | 4 1 1 2 | 74 140 | (-) 76406 | 0.006673 |
| 3 5 6 5 | 11 4 1 2 | 81 143 | (+) 76713 | 0.008086 |
| 2 5 7 5 | 2 28 1 1 | 87 139 | (-) 76319 | -0.016282 |
| 2 5 7 5 | 4 28 1 1 | 89 139 | (-) 76321 | 0.007333 |
| 8 6 1 6 | 1 2 1 1 | 1 169 | (+) 79233 | -0.007259 |
| 8 6 1 6 | 1 2 1 1 | 1 169 | (-) 79233 | 0.007986 |
| 8 6 1 6 | 4 2 1 1 | 4 169 | (-) 79236 | 0.005476 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | 0.018309 |
| 8 6 1 6 | 6 3 2 1 | 14 170 | (-) 79346 | 0.006673 |
| 8 6 1 6 | 5 6 3 1 | 21 173 | (+) 79653 | 0.008086 |
| 7 6 2 6 | 3 2 1 1 | 27 169 | (-) 79259 | -0.016282 |
| 7 6 2 6 | 5 2 1 1 | 29 169 | (-) 79261 | 0.007333 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | 0.021094 |
| 7 6 2 6 | 5 3 1 1 | 29 170 | (-) 79361 | 0.008217 |
| 6 6 3 6 | 3 2 1 1 | 42 169 | (-) 79274 | -0.018330 |
| 6 6 3 6 | 5 2 1 1 | 44 169 | (-) 79276 | 0.008456 |
| 3 6 6 6 | 3 1 1 1 | 73 168 | (-) 79205 | 0.006844 |
| 3 6 6 6 | 15 2 1 1 | 85 169 | (-) 79317 | 0.009728 |
| 2 6 7 6 | 15 1 1 1 | 100 168 | (+) 79232 | -0.007859 |
| 2 6 7 6 | 15 1 1 1 | 100 168 | (-) 79232 | 0.011811 |
| 2 6 7 6 | 2 2 1 1 | 87 169 | (-) 79319 | 0.006221 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.198319
Printed all double excitations greater than 0.005175
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.9976 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2571 %
Double Excitation Contribution (+/-): 0.4981 % / 1.2448 %
||T1||/||T2|| : 7.5084
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | 0.697241 |
| 3 6 | 1 1 | 71 | | -0.697241 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 25 7 2 2 | 53 15 | (-) 2825 | 0.009424 |
| 5 4 1 1 | 12 7 3 2 | 68 15 | (-) 2840 | -0.009424 |
| 5 3 1 2 | 25 5 3 1 | 81 29 | (-) 5625 | -0.024976 |
| 5 3 1 2 | 1 6 2 1 | 29 30 | (+) 5771 | -0.005837 |
| 5 3 1 2 | 1 6 2 1 | 29 30 | (-) 5771 | -0.005407 |
| 5 3 1 2 | 16 6 2 1 | 44 30 | (+) 5786 | 0.005837 |
| 5 3 1 2 | 16 6 2 1 | 44 30 | (-) 5786 | 0.005407 |
| 6 3 2 2 | 12 5 1 1 | 96 29 | (-) 5640 | 0.024976 |
| 6 3 2 2 | 1 7 1 1 | 85 31 | (-) 6025 | 0.006952 |
| 7 3 3 2 | 1 7 1 1 | 100 31 | (-) 6040 | -0.006952 |
| 1 3 5 2 | 13 5 1 1 | 127 29 | (+) 5671 | -0.008366 |
| 1 3 5 2 | 13 5 1 1 | 127 29 | (-) 5671 | -0.009525 |
| 1 3 5 2 | 1 5 2 1 | 142 29 | (+) 5686 | 0.008366 |
| 1 3 5 2 | 1 5 2 1 | 142 29 | (-) 5686 | 0.009525 |
| 2 3 6 2 | 13 5 1 1 | 181 29 | (-) 5725 | -0.025632 |
| 3 3 7 2 | 13 5 1 1 | 196 29 | (-) 5740 | 0.025632 |
| 5 2 1 3 | 25 12 1 1 | 25 51 | (-) 9925 | 0.006088 |
| 5 2 1 3 | 12 12 2 1 | 40 51 | (-) 9940 | -0.008337 |
| 7 2 3 3 | 10 4 1 1 | 109 43 | (-) 8425 | 0.008337 |
| 1 2 5 3 | 10 4 1 1 | 124 43 | (-) 8440 | -0.006088 |
| 5 7 1 6 | 11 2 3 1 | 67 72 | (-) 14125 | 0.007108 |
| 5 7 1 6 | 26 2 3 1 | 82 72 | (-) 14140 | -0.007108 |
| 3 7 7 6 | 10 15 1 1 | 193 85 | (-) 16825 | -0.014264 |
| 5 6 1 7 | 10 1 1 1 | 10 86 | (-) 16840 | 0.009140 |
| 5 6 1 7 | 28 1 2 1 | 56 86 | (+) 16886 | 0.016621 |
| 5 6 1 7 | 1 1 3 1 | 57 86 | (+) 16887 | 0.007453 |
| 5 6 1 7 | 12 2 1 1 | 12 87 | (-) 17040 | -0.005881 |
| 5 6 1 7 | 11 9 1 1 | 11 94 | (+) 18425 | -0.007241 |
| 5 6 1 7 | 11 9 1 1 | 11 94 | (-) 18425 | -0.007275 |
| 5 6 1 7 | 26 9 1 1 | 26 94 | (+) 18440 | 0.007427 |
| 5 6 1 7 | 26 9 1 1 | 26 94 | (-) 18440 | 0.009007 |
| 6 6 2 7 | 11 1 1 1 | 95 86 | (-) 16925 | -0.009007 |
| 7 6 3 7 | 11 1 1 1 | 110 86 | (+) 16940 | 0.007241 |
| 7 6 3 7 | 11 1 1 1 | 110 86 | (-) 16940 | 0.007275 |
| 7 6 3 7 | 10 8 1 1 | 109 93 | (-) 18325 | -0.009140 |
| 7 6 3 7 | 12 9 1 1 | 111 94 | (-) 18525 | 0.005881 |
| 1 6 5 7 | 10 8 1 1 | 124 93 | (-) 18340 | 0.014264 |
| 1 6 5 7 | 12 9 1 1 | 126 94 | (-) 18540 | -0.008693 |
| 3 6 7 7 | 12 1 1 1 | 195 86 | (-) 17025 | 0.008693 |
| 6 4 1 2 | 1 1 3 1 | 31 46 | (+) 26401 | 0.021793 |
| 6 4 1 2 | 1 2 3 1 | 31 47 | (+) 26547 | 0.020992 |
| 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | -0.005894 |
| 6 7 1 5 | 2 2 3 2 | 32 97 | (-) 33848 | -0.006128 |
| 5 7 2 5 | 1 2 1 2 | 46 97 | (-) 33862 | -0.005326 |
| 5 7 2 5 | 9 2 1 2 | 54 97 | (+) 33870 | 0.005736 |
| 5 7 2 5 | 11 2 1 2 | 56 97 | (-) 33872 | 0.005326 |
| 1 7 6 5 | 8 2 1 2 | 119 97 | (-) 33935 | 0.007686 |
| 5 8 2 6 | 1 2 1 1 | 46 112 | (-) 36052 | 0.005704 |
| 5 8 2 6 | 9 2 1 1 | 54 112 | (-) 36060 | 0.006010 |
| 5 8 2 6 | 11 2 1 1 | 56 112 | (-) 36062 | -0.005704 |
| 1 8 6 6 | 8 2 1 1 | 119 112 | (+) 36125 | 0.010408 |
| 1 8 6 6 | 8 2 1 1 | 119 112 | (-) 36125 | -0.005760 |
| 1 8 6 6 | 9 2 1 1 | 120 112 | (+) 36126 | 0.010093 |
| 1 8 6 6 | 9 2 1 1 | 120 112 | (-) 36126 | -0.008711 |
| 1 8 6 6 | 8 3 1 1 | 119 113 | (+) 36271 | -0.006462 |
| 1 8 6 6 | 8 3 1 1 | 119 113 | (-) 36271 | 0.006163 |
| 1 8 6 6 | 9 3 1 1 | 120 113 | (+) 36272 | -0.005590 |
| 7 1 1 2 | 1 9 3 1 | 31 54 | (+) 48885 | -0.021793 |
| 7 1 1 2 | 1 10 3 1 | 31 55 | (+) 49031 | -0.020992 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | 0.005894 |
| 7 6 1 5 | 2 2 3 2 | 32 97 | (-) 55164 | 0.006128 |
| 8 6 2 5 | 1 2 1 2 | 46 97 | (+) 55178 | -0.005736 |
| 8 6 2 5 | 3 2 1 2 | 48 97 | (-) 55180 | 0.005326 |
| 5 6 3 5 | 20 2 1 2 | 73 97 | (-) 55205 | 0.005326 |
| 3 6 5 5 | 15 2 2 2 | 111 97 | (-) 55243 | -0.007686 |
| 8 5 2 6 | 1 10 1 1 | 46 120 | (-) 58536 | -0.006010 |
| 8 5 2 6 | 3 10 1 1 | 48 120 | (-) 58538 | -0.005704 |
| 5 5 3 6 | 20 10 1 1 | 73 120 | (-) 58563 | -0.005704 |
| 3 5 5 6 | 15 10 2 1 | 111 120 | (-) 58601 | 0.005760 |
| 3 5 5 6 | 15 11 2 1 | 111 121 | (-) 58747 | -0.006163 |
| 4 5 6 6 | 1 10 1 1 | 112 120 | (-) 58602 | 0.008711 |
| 8 5 1 5 | 2 28 3 1 | 18 139 | (-) 76250 | -0.006913 |
| 7 5 2 5 | 6 1 1 2 | 30 140 | (-) 76362 | -0.009870 |
| 7 5 2 5 | 8 1 1 2 | 32 140 | (-) 76364 | -0.006338 |
| 6 5 3 5 | 6 28 1 1 | 45 139 | (+) 76277 | 0.007829 |
| 6 5 3 5 | 6 28 1 1 | 45 139 | (-) 76277 | -0.012047 |
| 6 5 3 5 | 7 28 1 1 | 46 139 | (+) 76278 | 0.007225 |
| 6 5 3 5 | 7 28 1 1 | 46 139 | (-) 76278 | -0.007909 |
| 6 5 3 5 | 10 28 1 1 | 49 139 | (-) 76281 | -0.005473 |
| 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | -0.021552 |
| 4 5 5 5 | 5 1 1 2 | 59 140 | (-) 76391 | -0.008311 |
| 3 5 6 5 | 2 28 1 1 | 72 139 | (-) 76304 | 0.021368 |
| 3 5 6 5 | 3 28 1 1 | 73 139 | (+) 76305 | 0.007427 |
| 3 5 6 5 | 4 28 1 1 | 74 139 | (-) 76306 | -0.008712 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | (+) 76405 | 0.016621 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | -0.018841 |
| 3 5 6 5 | 4 1 1 2 | 74 140 | (+) 76406 | 0.007453 |
| 3 5 6 5 | 4 1 1 2 | 74 140 | (-) 76406 | -0.006399 |
| 3 5 6 5 | 11 4 1 2 | 81 143 | (+) 76713 | -0.008210 |
| 2 5 7 5 | 2 28 1 1 | 87 139 | (-) 76319 | 0.016244 |
| 2 5 7 5 | 4 28 1 1 | 89 139 | (-) 76321 | -0.007329 |
| 8 6 1 6 | 1 2 1 1 | 1 169 | (+) 79233 | -0.007225 |
| 8 6 1 6 | 1 2 1 1 | 1 169 | (-) 79233 | 0.007909 |
| 8 6 1 6 | 4 2 1 1 | 4 169 | (-) 79236 | 0.005473 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | 0.018841 |
| 8 6 1 6 | 6 3 2 1 | 14 170 | (-) 79346 | 0.006399 |
| 8 6 1 6 | 5 6 3 1 | 21 173 | (+) 79653 | 0.008210 |
| 7 6 2 6 | 3 2 1 1 | 27 169 | (-) 79259 | -0.016244 |
| 7 6 2 6 | 5 2 1 1 | 29 169 | (-) 79261 | 0.007329 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | 0.021552 |
| 7 6 2 6 | 5 3 1 1 | 29 170 | (-) 79361 | 0.008311 |
| 6 6 3 6 | 3 2 1 1 | 42 169 | (-) 79274 | -0.021368 |
| 6 6 3 6 | 5 2 1 1 | 44 169 | (-) 79276 | 0.008712 |
| 3 6 6 6 | 3 1 1 1 | 73 168 | (-) 79205 | 0.006913 |
| 3 6 6 6 | 15 2 1 1 | 85 169 | (-) 79317 | 0.009870 |
| 2 6 7 6 | 15 1 1 1 | 100 168 | (+) 79232 | -0.007829 |
| 2 6 7 6 | 15 1 1 1 | 100 168 | (-) 79232 | 0.012047 |
| 2 6 7 6 | 2 2 1 1 | 87 169 | (-) 79319 | 0.006338 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9928
Printed all single excitations greater than 0.198249
Printed all double excitations greater than 0.005281
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.5620 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.4625 %
Double Excitation Contribution (+/-): 0.3530 % / 97.1845 %
||T1||/||T2|| : 0.1589
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | 0.077355 |
| 3 6 | 1 1 | 71 | | 0.077355 |
| 6 3 | 1 1 | 40 | | -0.075729 |
| 7 2 | 1 1 | 25 | | -0.075729 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | 0.575098 |
| 1 4 6 2 | 9 1 1 1 | 120 46 | (-) 26490 | 0.262456 |
| 1 4 6 2 | 8 2 1 1 | 119 47 | (-) 26635 | 0.266518 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | 0.575098 |
| 3 1 5 2 | 15 10 2 1 | 111 55 | (-) 49111 | 0.266518 |
| 4 1 6 2 | 1 9 1 1 | 112 54 | (-) 48966 | 0.262456 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.031385
Printed all double excitations greater than 0.197522
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= 0.734898
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.718761 19.558490
2 0.734692 19.991980
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= 0.734692
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.718761 19.558470
2 0.734691 19.991959
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -198.641386784602815
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.5585 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3484 %
Double Excitation Contribution (+/-): 0.4485 % / 1.2031 %
||T1||/||T2|| : 7.7166
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | 0.695737 |
| 3 6 | 1 1 | 71 | | 0.695737 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 25 7 2 2 | 53 15 | (-) 2825 | -0.009494 |
| 5 4 1 1 | 12 7 3 2 | 68 15 | (-) 2840 | -0.009494 |
| 1 4 5 1 | 12 7 2 2 | 153 15 | (-) 2925 | -0.005308 |
| 1 4 5 1 | 27 7 2 2 | 168 15 | (-) 2940 | -0.005308 |
| 5 3 1 2 | 25 5 3 1 | 81 29 | (-) 5625 | 0.024657 |
| 5 3 1 2 | 1 6 2 1 | 29 30 | (+) 5771 | 0.005212 |
| 5 3 1 2 | 16 6 2 1 | 44 30 | (+) 5786 | 0.005212 |
| 6 3 2 2 | 12 5 1 1 | 96 29 | (-) 5640 | 0.024657 |
| 6 3 2 2 | 1 7 1 1 | 85 31 | (-) 6025 | -0.006954 |
| 7 3 3 2 | 1 7 1 1 | 100 31 | (-) 6040 | -0.006954 |
| 1 3 5 2 | 13 5 1 1 | 127 29 | (+) 5671 | 0.007680 |
| 1 3 5 2 | 13 5 1 1 | 127 29 | (-) 5671 | 0.008528 |
| 1 3 5 2 | 1 5 2 1 | 142 29 | (+) 5686 | 0.007680 |
| 1 3 5 2 | 1 5 2 1 | 142 29 | (-) 5686 | 0.008528 |
| 2 3 6 2 | 13 5 1 1 | 181 29 | (-) 5725 | 0.025357 |
| 3 3 7 2 | 13 5 1 1 | 196 29 | (-) 5740 | 0.025357 |
| 5 2 1 3 | 25 12 1 1 | 25 51 | (-) 9925 | -0.005924 |
| 5 2 1 3 | 12 12 2 1 | 40 51 | (-) 9940 | -0.008035 |
| 7 2 3 3 | 10 4 1 1 | 109 43 | (-) 8425 | -0.008035 |
| 1 2 5 3 | 10 4 1 1 | 124 43 | (-) 8440 | -0.005924 |
| 5 7 1 6 | 11 2 3 1 | 67 72 | (-) 14125 | -0.006647 |
| 5 7 1 6 | 26 2 3 1 | 82 72 | (-) 14140 | -0.006647 |
| 3 7 7 6 | 10 15 1 1 | 193 85 | (-) 16825 | 0.011472 |
| 5 6 1 7 | 10 1 1 1 | 10 86 | (-) 16840 | 0.007482 |
| 5 6 1 7 | 28 1 2 1 | 56 86 | (+) 16886 | 0.015503 |
| 5 6 1 7 | 1 1 3 1 | 57 86 | (+) 16887 | 0.006722 |
| 5 6 1 7 | 12 2 1 1 | 12 87 | (-) 17040 | -0.006149 |
| 5 6 1 7 | 11 9 1 1 | 11 94 | (+) 18425 | 0.006597 |
| 5 6 1 7 | 11 9 1 1 | 11 94 | (-) 18425 | 0.007263 |
| 5 6 1 7 | 26 9 1 1 | 26 94 | (+) 18440 | 0.007282 |
| 5 6 1 7 | 26 9 1 1 | 26 94 | (-) 18440 | 0.008823 |
| 6 6 2 7 | 11 1 1 1 | 95 86 | (-) 16925 | 0.008823 |
| 7 6 3 7 | 11 1 1 1 | 110 86 | (+) 16940 | 0.006597 |
| 7 6 3 7 | 11 1 1 1 | 110 86 | (-) 16940 | 0.007263 |
| 7 6 3 7 | 10 8 1 1 | 109 93 | (-) 18325 | 0.007482 |
| 7 6 3 7 | 12 9 1 1 | 111 94 | (-) 18525 | -0.006149 |
| 1 6 5 7 | 10 8 1 1 | 124 93 | (-) 18340 | 0.011472 |
| 1 6 5 7 | 12 9 1 1 | 126 94 | (-) 18540 | -0.008432 |
| 3 6 7 7 | 12 1 1 1 | 195 86 | (-) 17025 | -0.008432 |
| 6 4 1 2 | 1 1 3 1 | 31 46 | (+) 26401 | -0.021620 |
| 6 4 1 2 | 1 2 3 1 | 31 47 | (+) 26547 | -0.020919 |
| 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | -0.014545 |
| 1 4 6 2 | 9 1 1 1 | 120 46 | (-) 26490 | -0.008752 |
| 1 4 6 2 | 8 2 1 1 | 119 47 | (-) 26635 | -0.009225 |
| 6 7 1 5 | 2 2 3 2 | 32 97 | (-) 33848 | -0.005901 |
| 5 7 2 5 | 1 2 1 2 | 46 97 | (-) 33862 | -0.005231 |
| 5 7 2 5 | 9 2 1 2 | 54 97 | (+) 33870 | 0.005605 |
| 2 7 5 5 | 15 2 2 2 | 111 97 | (-) 33927 | -0.005410 |
| 1 7 6 5 | 8 2 1 2 | 119 97 | (-) 33935 | 0.007208 |
| 5 8 2 6 | 1 2 1 1 | 46 112 | (-) 36052 | -0.005548 |
| 5 8 2 6 | 9 2 1 1 | 54 112 | (-) 36060 | -0.006789 |
| 5 8 2 6 | 11 2 1 1 | 56 112 | (-) 36062 | 0.005669 |
| 1 8 6 6 | 11 2 1 1 | 122 112 | (+) 36128 | 0.007403 |
| 1 8 6 6 | 11 2 1 1 | 122 112 | (-) 36128 | -0.005394 |
| 7 1 1 2 | 1 9 3 1 | 31 54 | (+) 48885 | -0.021620 |
| 7 1 1 2 | 1 10 3 1 | 31 55 | (+) 49031 | -0.020919 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | -0.014545 |
| 3 1 5 2 | 15 10 2 1 | 111 55 | (-) 49111 | -0.009225 |
| 4 1 6 2 | 1 9 1 1 | 112 54 | (-) 48966 | -0.008752 |
| 7 6 1 5 | 2 2 3 2 | 32 97 | (-) 55164 | -0.005901 |
| 8 6 2 5 | 1 2 1 2 | 46 97 | (+) 55178 | 0.005605 |
| 5 6 3 5 | 20 2 1 2 | 73 97 | (-) 55205 | -0.005231 |
| 3 6 5 5 | 15 2 2 2 | 111 97 | (-) 55243 | 0.007208 |
| 1 6 7 5 | 20 2 1 2 | 139 97 | (-) 55271 | -0.005410 |
| 8 5 2 6 | 1 10 1 1 | 46 120 | (-) 58536 | -0.006789 |
| 8 5 2 6 | 3 10 1 1 | 48 120 | (-) 58538 | -0.005669 |
| 5 5 3 6 | 20 10 1 1 | 73 120 | (-) 58563 | -0.005548 |
| 4 5 6 6 | 3 10 1 1 | 114 120 | (-) 58604 | 0.005394 |
| 8 5 1 5 | 2 28 3 1 | 18 139 | (-) 76250 | 0.006808 |
| 7 5 2 5 | 6 1 1 2 | 30 140 | (-) 76362 | 0.009701 |
| 7 5 2 5 | 8 1 1 2 | 32 140 | (-) 76364 | 0.006201 |
| 6 5 3 5 | 6 28 1 1 | 45 139 | (+) 76277 | -0.007764 |
| 6 5 3 5 | 6 28 1 1 | 45 139 | (-) 76277 | 0.011697 |
| 6 5 3 5 | 7 28 1 1 | 46 139 | (+) 76278 | -0.007211 |
| 6 5 3 5 | 7 28 1 1 | 46 139 | (-) 76278 | 0.007931 |
| 6 5 3 5 | 10 28 1 1 | 49 139 | (-) 76281 | 0.005469 |
| 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | 0.020884 |
| 4 5 5 5 | 5 1 1 2 | 59 140 | (-) 76391 | 0.008205 |
| 3 5 6 5 | 2 28 1 1 | 72 139 | (-) 76304 | -0.018142 |
| 3 5 6 5 | 3 28 1 1 | 73 139 | (+) 76305 | -0.007282 |
| 3 5 6 5 | 4 28 1 1 | 74 139 | (-) 76306 | 0.008445 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | (+) 76405 | -0.015503 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | 0.018105 |
| 3 5 6 5 | 4 1 1 2 | 74 140 | (+) 76406 | -0.006722 |
| 3 5 6 5 | 4 1 1 2 | 74 140 | (-) 76406 | 0.006663 |
| 3 5 6 5 | 11 4 1 2 | 81 143 | (+) 76713 | 0.008072 |
| 2 5 7 5 | 2 28 1 1 | 87 139 | (-) 76319 | -0.016102 |
| 2 5 7 5 | 4 28 1 1 | 89 139 | (-) 76321 | 0.007321 |
| 8 6 1 6 | 1 2 1 1 | 1 169 | (+) 79233 | -0.007211 |
| 8 6 1 6 | 1 2 1 1 | 1 169 | (-) 79233 | 0.007931 |
| 8 6 1 6 | 4 2 1 1 | 4 169 | (-) 79236 | 0.005469 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | 0.018105 |
| 8 6 1 6 | 6 3 2 1 | 14 170 | (-) 79346 | 0.006663 |
| 8 6 1 6 | 5 6 3 1 | 21 173 | (+) 79653 | 0.008072 |
| 7 6 2 6 | 3 2 1 1 | 27 169 | (-) 79259 | -0.016102 |
| 7 6 2 6 | 5 2 1 1 | 29 169 | (-) 79261 | 0.007321 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | 0.020884 |
| 7 6 2 6 | 5 3 1 1 | 29 170 | (-) 79361 | 0.008205 |
| 6 6 3 6 | 3 2 1 1 | 42 169 | (-) 79274 | -0.018142 |
| 6 6 3 6 | 5 2 1 1 | 44 169 | (-) 79276 | 0.008445 |
| 3 6 6 6 | 3 1 1 1 | 73 168 | (-) 79205 | 0.006808 |
| 3 6 6 6 | 15 2 1 1 | 85 169 | (-) 79317 | 0.009701 |
| 2 6 7 6 | 15 1 1 1 | 100 168 | (+) 79232 | -0.007764 |
| 2 6 7 6 | 15 1 1 1 | 100 168 | (-) 79232 | 0.011697 |
| 2 6 7 6 | 2 2 1 1 | 87 169 | (-) 79319 | 0.006201 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.198341
Printed all double excitations greater than 0.005141
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.9920 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2803 %
Double Excitation Contribution (+/-): 0.4911 % / 1.2286 %
||T1||/||T2|| : 7.5598
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | 0.697331 |
| 3 6 | 1 1 | 71 | | -0.697331 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 25 7 2 2 | 53 15 | (-) 2825 | 0.009405 |
| 5 4 1 1 | 12 7 3 2 | 68 15 | (-) 2840 | -0.009405 |
| 5 3 1 2 | 25 5 3 1 | 81 29 | (-) 5625 | -0.024820 |
| 5 3 1 2 | 1 6 2 1 | 29 30 | (+) 5771 | -0.005798 |
| 5 3 1 2 | 1 6 2 1 | 29 30 | (-) 5771 | -0.005371 |
| 5 3 1 2 | 16 6 2 1 | 44 30 | (+) 5786 | 0.005798 |
| 5 3 1 2 | 16 6 2 1 | 44 30 | (-) 5786 | 0.005371 |
| 6 3 2 2 | 12 5 1 1 | 96 29 | (-) 5640 | 0.024820 |
| 6 3 2 2 | 1 7 1 1 | 85 31 | (-) 6025 | 0.006951 |
| 7 3 3 2 | 1 7 1 1 | 100 31 | (-) 6040 | -0.006951 |
| 1 3 5 2 | 13 5 1 1 | 127 29 | (+) 5671 | -0.008281 |
| 1 3 5 2 | 13 5 1 1 | 127 29 | (-) 5671 | -0.009439 |
| 1 3 5 2 | 1 5 2 1 | 142 29 | (+) 5686 | 0.008281 |
| 1 3 5 2 | 1 5 2 1 | 142 29 | (-) 5686 | 0.009439 |
| 2 3 6 2 | 13 5 1 1 | 181 29 | (-) 5725 | -0.025519 |
| 3 3 7 2 | 13 5 1 1 | 196 29 | (-) 5740 | 0.025519 |
| 5 2 1 3 | 25 12 1 1 | 25 51 | (-) 9925 | 0.006045 |
| 5 2 1 3 | 12 12 2 1 | 40 51 | (-) 9940 | -0.008292 |
| 7 2 3 3 | 10 4 1 1 | 109 43 | (-) 8425 | 0.008292 |
| 1 2 5 3 | 10 4 1 1 | 124 43 | (-) 8440 | -0.006045 |
| 5 7 1 6 | 11 2 3 1 | 67 72 | (-) 14125 | 0.007069 |
| 5 7 1 6 | 26 2 3 1 | 82 72 | (-) 14140 | -0.007069 |
| 3 7 7 6 | 10 15 1 1 | 193 85 | (-) 16825 | -0.014135 |
| 5 6 1 7 | 10 1 1 1 | 10 86 | (-) 16840 | 0.009027 |
| 5 6 1 7 | 28 1 2 1 | 56 86 | (+) 16886 | 0.016380 |
| 5 6 1 7 | 1 1 3 1 | 57 86 | (+) 16887 | 0.007430 |
| 5 6 1 7 | 12 2 1 1 | 12 87 | (-) 17040 | -0.005875 |
| 5 6 1 7 | 11 9 1 1 | 11 94 | (+) 18425 | -0.007211 |
| 5 6 1 7 | 11 9 1 1 | 11 94 | (-) 18425 | -0.007247 |
| 5 6 1 7 | 26 9 1 1 | 26 94 | (+) 18440 | 0.007412 |
| 5 6 1 7 | 26 9 1 1 | 26 94 | (-) 18440 | 0.008975 |
| 6 6 2 7 | 11 1 1 1 | 95 86 | (-) 16925 | -0.008975 |
| 7 6 3 7 | 11 1 1 1 | 110 86 | (+) 16940 | 0.007211 |
| 7 6 3 7 | 11 1 1 1 | 110 86 | (-) 16940 | 0.007247 |
| 7 6 3 7 | 10 8 1 1 | 109 93 | (-) 18325 | -0.009027 |
| 7 6 3 7 | 12 9 1 1 | 111 94 | (-) 18525 | 0.005875 |
| 1 6 5 7 | 10 8 1 1 | 124 93 | (-) 18340 | 0.014135 |
| 1 6 5 7 | 12 9 1 1 | 126 94 | (-) 18540 | -0.008682 |
| 3 6 7 7 | 12 1 1 1 | 195 86 | (-) 17025 | 0.008682 |
| 6 4 1 2 | 1 1 3 1 | 31 46 | (+) 26401 | 0.021645 |
| 6 4 1 2 | 1 2 3 1 | 31 47 | (+) 26547 | 0.020891 |
| 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | -0.005713 |
| 6 7 1 5 | 2 2 3 2 | 32 97 | (-) 33848 | -0.006114 |
| 5 7 2 5 | 1 2 1 2 | 46 97 | (-) 33862 | -0.005310 |
| 5 7 2 5 | 9 2 1 2 | 54 97 | (+) 33870 | 0.005695 |
| 5 7 2 5 | 11 2 1 2 | 56 97 | (-) 33872 | 0.005310 |
| 1 7 6 5 | 8 2 1 2 | 119 97 | (-) 33935 | 0.007632 |
| 5 8 2 6 | 1 2 1 1 | 46 112 | (-) 36052 | 0.005682 |
| 5 8 2 6 | 9 2 1 1 | 54 112 | (-) 36060 | 0.005931 |
| 5 8 2 6 | 11 2 1 1 | 56 112 | (-) 36062 | -0.005682 |
| 1 8 6 6 | 8 2 1 1 | 119 112 | (+) 36125 | 0.010063 |
| 1 8 6 6 | 8 2 1 1 | 119 112 | (-) 36125 | -0.005535 |
| 1 8 6 6 | 9 2 1 1 | 120 112 | (+) 36126 | 0.009865 |
| 1 8 6 6 | 9 2 1 1 | 120 112 | (-) 36126 | -0.008537 |
| 1 8 6 6 | 8 3 1 1 | 119 113 | (+) 36271 | -0.006323 |
| 1 8 6 6 | 8 3 1 1 | 119 113 | (-) 36271 | 0.006054 |
| 1 8 6 6 | 9 3 1 1 | 120 113 | (+) 36272 | -0.005501 |
| 7 1 1 2 | 1 9 3 1 | 31 54 | (+) 48885 | -0.021645 |
| 7 1 1 2 | 1 10 3 1 | 31 55 | (+) 49031 | -0.020891 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | 0.005713 |
| 7 6 1 5 | 2 2 3 2 | 32 97 | (-) 55164 | 0.006114 |
| 8 6 2 5 | 1 2 1 2 | 46 97 | (+) 55178 | -0.005695 |
| 8 6 2 5 | 3 2 1 2 | 48 97 | (-) 55180 | 0.005310 |
| 5 6 3 5 | 20 2 1 2 | 73 97 | (-) 55205 | 0.005310 |
| 3 6 5 5 | 15 2 2 2 | 111 97 | (-) 55243 | -0.007632 |
| 8 5 2 6 | 1 10 1 1 | 46 120 | (-) 58536 | -0.005931 |
| 8 5 2 6 | 3 10 1 1 | 48 120 | (-) 58538 | -0.005682 |
| 5 5 3 6 | 20 10 1 1 | 73 120 | (-) 58563 | -0.005682 |
| 3 5 5 6 | 15 10 2 1 | 111 120 | (-) 58601 | 0.005535 |
| 3 5 5 6 | 15 11 2 1 | 111 121 | (-) 58747 | -0.006054 |
| 4 5 6 6 | 1 10 1 1 | 112 120 | (-) 58602 | 0.008537 |
| 8 5 1 5 | 2 28 3 1 | 18 139 | (-) 76250 | -0.006880 |
| 7 5 2 5 | 6 1 1 2 | 30 140 | (-) 76362 | -0.009843 |
| 7 5 2 5 | 8 1 1 2 | 32 140 | (-) 76364 | -0.006318 |
| 6 5 3 5 | 6 28 1 1 | 45 139 | (+) 76277 | 0.007729 |
| 6 5 3 5 | 6 28 1 1 | 45 139 | (-) 76277 | -0.011927 |
| 6 5 3 5 | 7 28 1 1 | 46 139 | (+) 76278 | 0.007175 |
| 6 5 3 5 | 7 28 1 1 | 46 139 | (-) 76278 | -0.007854 |
| 6 5 3 5 | 10 28 1 1 | 49 139 | (-) 76281 | -0.005467 |
| 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | -0.021333 |
| 4 5 5 5 | 5 1 1 2 | 59 140 | (-) 76391 | -0.008298 |
| 3 5 6 5 | 2 28 1 1 | 72 139 | (-) 76304 | 0.021168 |
| 3 5 6 5 | 3 28 1 1 | 73 139 | (+) 76305 | 0.007412 |
| 3 5 6 5 | 4 28 1 1 | 74 139 | (-) 76306 | -0.008698 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | (+) 76405 | 0.016380 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | -0.018630 |
| 3 5 6 5 | 4 1 1 2 | 74 140 | (+) 76406 | 0.007430 |
| 3 5 6 5 | 4 1 1 2 | 74 140 | (-) 76406 | -0.006388 |
| 3 5 6 5 | 11 4 1 2 | 81 143 | (+) 76713 | -0.008196 |
| 2 5 7 5 | 2 28 1 1 | 87 139 | (-) 76319 | 0.016060 |
| 2 5 7 5 | 4 28 1 1 | 89 139 | (-) 76321 | -0.007317 |
| 8 6 1 6 | 1 2 1 1 | 1 169 | (+) 79233 | -0.007175 |
| 8 6 1 6 | 1 2 1 1 | 1 169 | (-) 79233 | 0.007854 |
| 8 6 1 6 | 4 2 1 1 | 4 169 | (-) 79236 | 0.005467 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | 0.018630 |
| 8 6 1 6 | 6 3 2 1 | 14 170 | (-) 79346 | 0.006388 |
| 8 6 1 6 | 5 6 3 1 | 21 173 | (+) 79653 | 0.008196 |
| 7 6 2 6 | 3 2 1 1 | 27 169 | (-) 79259 | -0.016060 |
| 7 6 2 6 | 5 2 1 1 | 29 169 | (-) 79261 | 0.007317 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | 0.021333 |
| 7 6 2 6 | 5 3 1 1 | 29 170 | (-) 79361 | 0.008298 |
| 6 6 3 6 | 3 2 1 1 | 42 169 | (-) 79274 | -0.021168 |
| 6 6 3 6 | 5 2 1 1 | 44 169 | (-) 79276 | 0.008698 |
| 3 6 6 6 | 3 1 1 1 | 73 168 | (-) 79205 | 0.006880 |
| 3 6 6 6 | 15 2 1 1 | 85 169 | (-) 79317 | 0.009843 |
| 2 6 7 6 | 15 1 1 1 | 100 168 | (+) 79232 | -0.007729 |
| 2 6 7 6 | 15 1 1 1 | 100 168 | (-) 79232 | 0.011927 |
| 2 6 7 6 | 2 2 1 1 | 87 169 | (-) 79319 | 0.006318 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9928
Printed all single excitations greater than 0.198273
Printed all double excitations greater than 0.005245
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.718761
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.718741 19.557947
Converged root to diff. 0.000019 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -198.657336457321236
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.5579 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3500 %
Double Excitation Contribution (+/-): 0.4481 % / 1.2019 %
||T1||/||T2|| : 7.7205
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | 0.695746 |
| 3 6 | 1 1 | 71 | | 0.695746 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 25 7 2 2 | 53 15 | (-) 2825 | -0.009492 |
| 5 4 1 1 | 12 7 3 2 | 68 15 | (-) 2840 | -0.009492 |
| 1 4 5 1 | 12 7 2 2 | 153 15 | (-) 2925 | -0.005307 |
| 1 4 5 1 | 27 7 2 2 | 168 15 | (-) 2940 | -0.005307 |
| 5 3 1 2 | 25 5 3 1 | 81 29 | (-) 5625 | 0.024646 |
| 5 3 1 2 | 1 6 2 1 | 29 30 | (+) 5771 | 0.005209 |
| 5 3 1 2 | 16 6 2 1 | 44 30 | (+) 5786 | 0.005209 |
| 6 3 2 2 | 12 5 1 1 | 96 29 | (-) 5640 | 0.024646 |
| 6 3 2 2 | 1 7 1 1 | 85 31 | (-) 6025 | -0.006954 |
| 7 3 3 2 | 1 7 1 1 | 100 31 | (-) 6040 | -0.006954 |
| 1 3 5 2 | 13 5 1 1 | 127 29 | (+) 5671 | 0.007673 |
| 1 3 5 2 | 13 5 1 1 | 127 29 | (-) 5671 | 0.008521 |
| 1 3 5 2 | 1 5 2 1 | 142 29 | (+) 5686 | 0.007673 |
| 1 3 5 2 | 1 5 2 1 | 142 29 | (-) 5686 | 0.008521 |
| 2 3 6 2 | 13 5 1 1 | 181 29 | (-) 5725 | 0.025349 |
| 3 3 7 2 | 13 5 1 1 | 196 29 | (-) 5740 | 0.025349 |
| 5 2 1 3 | 25 12 1 1 | 25 51 | (-) 9925 | -0.005920 |
| 5 2 1 3 | 12 12 2 1 | 40 51 | (-) 9940 | -0.008030 |
| 7 2 3 3 | 10 4 1 1 | 109 43 | (-) 8425 | -0.008030 |
| 1 2 5 3 | 10 4 1 1 | 124 43 | (-) 8440 | -0.005920 |
| 5 7 1 6 | 11 2 3 1 | 67 72 | (-) 14125 | -0.006644 |
| 5 7 1 6 | 26 2 3 1 | 82 72 | (-) 14140 | -0.006644 |
| 3 7 7 6 | 10 15 1 1 | 193 85 | (-) 16825 | 0.011461 |
| 5 6 1 7 | 10 1 1 1 | 10 86 | (-) 16840 | 0.007473 |
| 5 6 1 7 | 28 1 2 1 | 56 86 | (+) 16886 | 0.015484 |
| 5 6 1 7 | 1 1 3 1 | 57 86 | (+) 16887 | 0.006720 |
| 5 6 1 7 | 12 2 1 1 | 12 87 | (-) 17040 | -0.006148 |
| 5 6 1 7 | 11 9 1 1 | 11 94 | (+) 18425 | 0.006594 |
| 5 6 1 7 | 11 9 1 1 | 11 94 | (-) 18425 | 0.007261 |
| 5 6 1 7 | 26 9 1 1 | 26 94 | (+) 18440 | 0.007280 |
| 5 6 1 7 | 26 9 1 1 | 26 94 | (-) 18440 | 0.008820 |
| 6 6 2 7 | 11 1 1 1 | 95 86 | (-) 16925 | 0.008820 |
| 7 6 3 7 | 11 1 1 1 | 110 86 | (+) 16940 | 0.006594 |
| 7 6 3 7 | 11 1 1 1 | 110 86 | (-) 16940 | 0.007261 |
| 7 6 3 7 | 10 8 1 1 | 109 93 | (-) 18325 | 0.007473 |
| 7 6 3 7 | 12 9 1 1 | 111 94 | (-) 18525 | -0.006148 |
| 1 6 5 7 | 10 8 1 1 | 124 93 | (-) 18340 | 0.011461 |
| 1 6 5 7 | 12 9 1 1 | 126 94 | (-) 18540 | -0.008430 |
| 3 6 7 7 | 12 1 1 1 | 195 86 | (-) 17025 | -0.008430 |
| 6 4 1 2 | 1 1 3 1 | 31 46 | (+) 26401 | -0.021609 |
| 6 4 1 2 | 1 2 3 1 | 31 47 | (+) 26547 | -0.020911 |
| 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | -0.014534 |
| 1 4 6 2 | 9 1 1 1 | 120 46 | (-) 26490 | -0.008747 |
| 1 4 6 2 | 8 2 1 1 | 119 47 | (-) 26635 | -0.009220 |
| 6 7 1 5 | 2 2 3 2 | 32 97 | (-) 33848 | -0.005899 |
| 5 7 2 5 | 1 2 1 2 | 46 97 | (-) 33862 | -0.005230 |
| 5 7 2 5 | 9 2 1 2 | 54 97 | (+) 33870 | 0.005601 |
| 2 7 5 5 | 15 2 2 2 | 111 97 | (-) 33927 | -0.005409 |
| 1 7 6 5 | 8 2 1 2 | 119 97 | (-) 33935 | 0.007206 |
| 5 8 2 6 | 1 2 1 1 | 46 112 | (-) 36052 | -0.005546 |
| 5 8 2 6 | 9 2 1 1 | 54 112 | (-) 36060 | -0.006786 |
| 5 8 2 6 | 11 2 1 1 | 56 112 | (-) 36062 | 0.005666 |
| 1 8 6 6 | 11 2 1 1 | 122 112 | (+) 36128 | 0.007400 |
| 1 8 6 6 | 11 2 1 1 | 122 112 | (-) 36128 | -0.005392 |
| 7 1 1 2 | 1 9 3 1 | 31 54 | (+) 48885 | -0.021609 |
| 7 1 1 2 | 1 10 3 1 | 31 55 | (+) 49031 | -0.020911 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | -0.014534 |
| 3 1 5 2 | 15 10 2 1 | 111 55 | (-) 49111 | -0.009220 |
| 4 1 6 2 | 1 9 1 1 | 112 54 | (-) 48966 | -0.008747 |
| 7 6 1 5 | 2 2 3 2 | 32 97 | (-) 55164 | -0.005899 |
| 8 6 2 5 | 1 2 1 2 | 46 97 | (+) 55178 | 0.005601 |
| 5 6 3 5 | 20 2 1 2 | 73 97 | (-) 55205 | -0.005230 |
| 3 6 5 5 | 15 2 2 2 | 111 97 | (-) 55243 | 0.007206 |
| 1 6 7 5 | 20 2 1 2 | 139 97 | (-) 55271 | -0.005409 |
| 8 5 2 6 | 1 10 1 1 | 46 120 | (-) 58536 | -0.006786 |
| 8 5 2 6 | 3 10 1 1 | 48 120 | (-) 58538 | -0.005666 |
| 5 5 3 6 | 20 10 1 1 | 73 120 | (-) 58563 | -0.005546 |
| 4 5 6 6 | 3 10 1 1 | 114 120 | (-) 58604 | 0.005392 |
| 8 5 1 5 | 2 28 3 1 | 18 139 | (-) 76250 | 0.006806 |
| 7 5 2 5 | 6 1 1 2 | 30 140 | (-) 76362 | 0.009699 |
| 7 5 2 5 | 8 1 1 2 | 32 140 | (-) 76364 | 0.006199 |
| 6 5 3 5 | 6 28 1 1 | 45 139 | (+) 76277 | -0.007756 |
| 6 5 3 5 | 6 28 1 1 | 45 139 | (-) 76277 | 0.011687 |
| 6 5 3 5 | 7 28 1 1 | 46 139 | (+) 76278 | -0.007206 |
| 6 5 3 5 | 7 28 1 1 | 46 139 | (-) 76278 | 0.007925 |
| 6 5 3 5 | 10 28 1 1 | 49 139 | (-) 76281 | 0.005468 |
| 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | 0.020867 |
| 4 5 5 5 | 5 1 1 2 | 59 140 | (-) 76391 | 0.008204 |
| 3 5 6 5 | 2 28 1 1 | 72 139 | (-) 76304 | -0.018125 |
| 3 5 6 5 | 3 28 1 1 | 73 139 | (+) 76305 | -0.007280 |
| 3 5 6 5 | 4 28 1 1 | 74 139 | (-) 76306 | 0.008443 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | (+) 76405 | -0.015484 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | 0.018089 |
| 3 5 6 5 | 4 1 1 2 | 74 140 | (+) 76406 | -0.006720 |
| 3 5 6 5 | 4 1 1 2 | 74 140 | (-) 76406 | 0.006662 |
| 3 5 6 5 | 11 4 1 2 | 81 143 | (+) 76713 | 0.008071 |
| 2 5 7 5 | 2 28 1 1 | 87 139 | (-) 76319 | -0.016085 |
| 2 5 7 5 | 4 28 1 1 | 89 139 | (-) 76321 | 0.007320 |
| 8 6 1 6 | 1 2 1 1 | 1 169 | (+) 79233 | -0.007206 |
| 8 6 1 6 | 1 2 1 1 | 1 169 | (-) 79233 | 0.007925 |
| 8 6 1 6 | 4 2 1 1 | 4 169 | (-) 79236 | 0.005468 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | 0.018089 |
| 8 6 1 6 | 6 3 2 1 | 14 170 | (-) 79346 | 0.006662 |
| 8 6 1 6 | 5 6 3 1 | 21 173 | (+) 79653 | 0.008071 |
| 7 6 2 6 | 3 2 1 1 | 27 169 | (-) 79259 | -0.016085 |
| 7 6 2 6 | 5 2 1 1 | 29 169 | (-) 79261 | 0.007320 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | 0.020867 |
| 7 6 2 6 | 5 3 1 1 | 29 170 | (-) 79361 | 0.008204 |
| 6 6 3 6 | 3 2 1 1 | 42 169 | (-) 79274 | -0.018125 |
| 6 6 3 6 | 5 2 1 1 | 44 169 | (-) 79276 | 0.008443 |
| 3 6 6 6 | 3 1 1 1 | 73 168 | (-) 79205 | 0.006806 |
| 3 6 6 6 | 15 2 1 1 | 85 169 | (-) 79317 | 0.009699 |
| 2 6 7 6 | 15 1 1 1 | 100 168 | (+) 79232 | -0.007756 |
| 2 6 7 6 | 15 1 1 1 | 100 168 | (-) 79232 | 0.011687 |
| 2 6 7 6 | 2 2 1 1 | 87 169 | (-) 79319 | 0.006199 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.198343
Printed all double excitations greater than 0.005138
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -198.7363054449
Total MP2 energy: -199.3562570561
Total CC2 energy: -199.3607356043
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.8660723 | 23.56703 | 190080.903 | 96.38 |
| ^1Ag | 2 | 0.9105007 | 24.77598 | 199831.794 | 95.25 |
| ^1Ag | 3 | 0.9498741 | 25.84739 | 208473.269 | 96.43 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.8220366 | 22.36875 | 180416.184 | 98.95 |
| ^3Ag | 2 | 0.8506671 | 23.14783 | 186699.845 | 98.71 |
| ^3Ag | 3 | 0.9226911 | 25.10770 | 202507.280 | 98.77 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.3635851 | 9.89365 | 79797.713 | 97.03 |
| ^1B3u | 2 | 0.7129141 | 19.39938 | 156466.556 | 95.61 |
| ^1B3u | 3 | 0.8888974 | 24.18813 | 195090.428 | 94.41 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.3075816 | 8.36972 | 67506.350 | 99.06 |
| ^3B3u | 2 | 0.6979064 | 18.99100 | 153172.751 | 98.47 |
| ^3B3u | 3 | 0.8688076 | 23.64146 | 190681.217 | 97.96 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.3635851 | 9.89365 | 79797.713 | 97.03 |
| ^1B2u | 2 | 0.7129141 | 19.39938 | 156466.556 | 95.61 |
| ^1B2u | 3 | 0.8888974 | 24.18813 | 195090.428 | 94.41 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.3075816 | 8.36972 | 67506.350 | 99.06 |
| ^3B2u | 2 | 0.6979064 | 18.99100 | 153172.751 | 98.47 |
| ^3B2u | 3 | 0.8688076 | 23.64146 | 190681.217 | 97.96 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.8660725 | 23.56703 | 190080.935 | 95.99 |
| ^1B1g | 2 | 0.8661777 | 23.56989 | 190104.031 | 96.19 |
| ^1B1g | 3 | 0.9846732 | 26.79432 | 216110.791 | 94.38 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.8506673 | 23.14784 | 186699.896 | 98.71 |
| ^3B1g | 2 | 0.8666961 | 23.58400 | 190217.800 | 98.55 |
| ^3B1g | 3 | 0.9777548 | 26.60606 | 214592.376 | 97.80 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.6996245 | 19.03775 | 153549.835 | 96.19 |
| ^1B1u | 2 | 0.7231559 | 19.67807 | 158714.378 | 96.02 |
| ^1B1u | 3 | 0.8260857 | 22.47894 | 181304.860 | 96.02 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.5835936 | 15.88039 | 128083.993 | 99.40 |
| ^3B1u | 2 | 0.6904099 | 18.78701 | 151527.461 | 98.76 |
| ^3B1u | 3 | 0.7110098 | 19.34756 | 156048.613 | 98.62 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.6175276 | 16.80378 | 135531.641 | 95.83 |
| ^1B2g | 2 | 0.6266981 | 17.05332 | 137544.334 | 95.81 |
| ^1B2g | 3 | 0.8018373 | 21.81910 | 175982.951 | 95.88 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.5764347 | 15.68559 | 126512.799 | 98.82 |
| ^3B2g | 2 | 0.6085866 | 16.56048 | 133569.311 | 98.56 |
| ^3B2g | 3 | 0.7983288 | 21.72363 | 175212.913 | 98.52 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.6175276 | 16.80378 | 135531.641 | 95.83 |
| ^1B3g | 2 | 0.6266981 | 17.05332 | 137544.334 | 95.81 |
| ^1B3g | 3 | 0.8018373 | 21.81910 | 175982.951 | 95.88 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.5764347 | 15.68559 | 126512.799 | 98.82 |
| ^3B3g | 2 | 0.6085866 | 16.56048 | 133569.311 | 98.56 |
| ^3B3g | 3 | 0.7983288 | 21.72363 | 175212.913 | 98.52 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.7231561 | 19.67808 | 158714.421 | 96.03 |
| ^1Au | 2 | 0.7256055 | 19.74473 | 159251.990 | 96.16 |
| ^1Au | 3 | 1.1277999 | 30.68900 | 247523.460 | 94.38 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.7110109 | 19.34759 | 156048.850 | 98.62 |
| ^3Au | 2 | 0.7261077 | 19.75839 | 159362.210 | 98.52 |
| ^3Au | 3 | 1.1207166 | 30.49625 | 245968.862 | 97.85 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -198.4946632755
2 ^1Ag -198.4502349505
3 ^1Ag -198.4108614925
1 ^3Ag -198.5386989790
2 ^3Ag -198.5100685111
3 ^3Ag -198.4380445387
1 ^1B3u -198.9971504683
2 ^1B3u -198.6478215149
3 ^1B3u -198.4718382008
1 ^3B3u -199.0531540395
2 ^3B3u -198.6628291933
3 ^3B3u -198.4919280470
1 ^1B2u -198.9971504683
2 ^1B2u -198.6478215149
3 ^1B2u -198.4718382008
1 ^3B2u -199.0531540395
2 ^3B2u -198.6628291933
3 ^3B2u -198.4919280470
1 ^1B1g -198.4946631327
2 ^1B1g -198.4945578981
3 ^1B1g -198.3760623784
1 ^3B1g -198.5100682777
2 ^3B1g -198.4940395287
3 ^3B1g -198.3829807857
1 ^1B1u -198.6611110700
2 ^1B1u -198.6375796820
3 ^1B1u -198.5346498716
1 ^3B1u -198.7771419873
2 ^3B1u -198.6703256850
3 ^3B1u -198.6497257989
1 ^1B2g -198.7432080069
2 ^1B2g -198.7340375007
3 ^1B2g -198.5588982725
1 ^3B2g -198.7843008722
2 ^3B2g -198.7521490379
3 ^3B2g -198.5624068235
1 ^1B3g -198.7432080069
2 ^1B3g -198.7340375007
3 ^1B3g -198.5588982725
1 ^3B3g -198.7843008722
2 ^3B3g -198.7521490379
3 ^3B3g -198.5624068235
1 ^1Au -198.6375794873
2 ^1Au -198.6351301413
3 ^1Au -198.2329357253
1 ^3Au -198.6497247194
2 ^3Au -198.6346279402
3 ^3Au -198.2400189968
Total SCF energy: -198.7363054449
Total RSTAR energy: -199.3607356043
Total CCSD energy: -199.3592397833
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.8709813 | 23.70061 | 191158.292 | 93.87 |
| ^1Ag | 2 | 0.9143087 | 24.87960 | 200667.559 | 77.32 |
| ^1Ag | 3 | 0.9331508 | 25.39232 | 204802.919 | 9.69 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.8251323 | 22.45299 | 181095.608 | 99.08 |
| ^3Ag | 2 | 0.8568905 | 23.31718 | 188065.731 | 98.89 |
| ^3Ag | 3 | 0.9246850 | 25.16196 | 202944.898 | 98.86 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.3632783 | 9.88531 | 79730.368 | 96.49 |
| ^1B3u | 2 | 0.7227360 | 19.66665 | 158622.209 | 95.73 |
| ^1B3u | 3 | 0.8997707 | 24.48401 | 197476.846 | 94.11 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.3051999 | 8.30491 | 66983.632 | 98.97 |
| ^3B3u | 2 | 0.7061684 | 19.21582 | 154986.039 | 98.63 |
| ^3B3u | 3 | 0.8780616 | 23.89327 | 192712.243 | 98.01 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.3632783 | 9.88531 | 79730.368 | 96.49 |
| ^1B2u | 2 | 0.7227360 | 19.66665 | 158622.209 | 95.73 |
| ^1B2u | 3 | 0.8997707 | 24.48401 | 197476.846 | 94.11 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.3051999 | 8.30491 | 66983.632 | 98.97 |
| ^3B2u | 2 | 0.7061684 | 19.21582 | 154986.039 | 98.63 |
| ^3B2u | 3 | 0.8780616 | 23.89327 | 192712.243 | 98.01 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.8709812 | 23.70061 | 191158.284 | 92.36 |
| ^1B1g | 2 | 0.8741782 | 23.78760 | 191859.929 | 96.46 |
| ^1B1g | 3 | 0.9331514 | 25.39234 | 204803.058 | 6.52 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.8568911 | 23.31719 | 188065.856 | 98.89 |
| ^3B1g | 2 | 0.8693344 | 23.65579 | 190796.852 | 95.90 |
| ^3B1g | 3 | 0.9097318 | 24.75506 | 199663.053 | 40.14 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.7062475 | 19.21797 | 155003.411 | 96.16 |
| ^1B1u | 2 | 0.7310719 | 19.89348 | 160451.729 | 96.20 |
| ^1B1u | 3 | 0.8343862 | 22.70480 | 183126.599 | 95.84 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.5742207 | 15.62534 | 126026.886 | 99.31 |
| ^3B1u | 2 | 0.6952005 | 18.91737 | 152578.869 | 98.89 |
| ^3B1u | 3 | 0.7177808 | 19.53181 | 157534.674 | 98.77 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.6141607 | 16.71216 | 134792.700 | 93.41 |
| ^1B2g | 2 | 0.6302544 | 17.15009 | 138324.851 | 95.82 |
| ^1B2g | 3 | 0.8105457 | 22.05607 | 177894.218 | 96.03 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.5719154 | 15.56261 | 125520.914 | 98.53 |
| ^3B2g | 2 | 0.6160351 | 16.76317 | 135204.079 | 98.73 |
| ^3B2g | 3 | 0.8053562 | 21.91486 | 176755.245 | 98.66 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.6141607 | 16.71216 | 134792.700 | 93.41 |
| ^1B3g | 2 | 0.6302544 | 17.15009 | 138324.851 | 95.82 |
| ^1B3g | 3 | 0.8105457 | 22.05607 | 177894.218 | 96.03 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.5719154 | 15.56261 | 125520.914 | 98.53 |
| ^3B3g | 2 | 0.6160351 | 16.76317 | 135204.079 | 98.73 |
| ^3B3g | 3 | 0.8053562 | 21.91486 | 176755.245 | 98.66 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.7310722 | 19.89349 | 160451.794 | 96.20 |
| ^1Au | 2 | 0.7335032 | 19.95964 | 160985.347 | 96.28 |
| ^1Au | 3 | 1.0560316 | 28.73608 | 231772.135 | 1.86 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.7177811 | 19.53182 | 157534.743 | 98.77 |
| ^3Au | 2 | 0.7338974 | 19.97036 | 161071.855 | 98.70 |
| ^3Au | 3 | 1.0594076 | 28.82795 | 232513.080 | 9.50 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -198.4882585083
2 ^1Ag -198.4449311002
3 ^1Ag -198.4260890161
1 ^3Ag -198.5341074709
2 ^3Ag -198.5023492558
3 ^3Ag -198.4345547823
1 ^1B3u -198.9959614926
2 ^1B3u -198.6365038151
3 ^1B3u -198.4594690608
1 ^3B3u -199.0540398961
2 ^3B3u -198.6530714254
3 ^3B3u -198.4811781874
1 ^1B2u -198.9959614926
2 ^1B2u -198.6365038151
3 ^1B2u -198.4594690608
1 ^3B2u -199.0540398961
2 ^3B2u -198.6530714254
3 ^3B2u -198.4811781874
1 ^1B1g -198.4882585487
2 ^1B1g -198.4850616187
3 ^1B1g -198.4260883797
1 ^3B1g -198.5023486853
2 ^3B1g -198.4899053538
3 ^3B1g -198.4495079672
1 ^1B1u -198.6529922709
2 ^1B1u -198.6281679064
3 ^1B1u -198.5248535977
1 ^3B1u -198.7850190368
2 ^3B1u -198.6640392969
3 ^3B1u -198.6414589895
1 ^1B2g -198.7450790482
2 ^1B2g -198.7289853803
3 ^1B2g -198.5486940780
1 ^3B2g -198.7873244146
2 ^3B2g -198.7432046643
3 ^3B2g -198.5538836236
1 ^1B3g -198.7450790482
2 ^1B3g -198.7289853803
3 ^1B3g -198.5486940780
1 ^3B3g -198.7873244146
2 ^3B3g -198.7432046643
3 ^3B3g -198.5538836236
1 ^1Au -198.6281676111
2 ^1Au -198.6257365661
3 ^1Au -198.3032082244
1 ^3Au -198.6414586743
2 ^3Au -198.6253424045
3 ^3Au -198.2998322296
Total SCF energy: -198.7363054449
Total RSTAR energy: -199.3592397833
Total CC3 energy: -199.3760777979
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.7480470 | 20.35539 | 164177.331 | 1.74 |
| ^1Ag | 2 | 0.7679991 | 20.89832 | 168556.309 | 3.26 |
| ^1Ag | 3 | 0.8756690 | 23.82816 | 192187.121 | 95.12 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.8272649 | 22.51102 | 181563.654 | 98.83 |
| ^3Ag | 2 | 0.8581817 | 23.35231 | 188349.116 | 98.58 |
| ^3Ag | 3 | 0.9232487 | 25.12287 | 202629.659 | 98.51 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.3623971 | 9.86133 | 79536.975 | 95.80 |
| ^1B3u | 2 | 0.7212844 | 19.62715 | 158303.635 | 94.23 |
| ^1B3u | 3 | 0.8955965 | 24.37042 | 196560.705 | 91.29 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.3049276 | 8.29750 | 66923.878 | 98.77 |
| ^3B3u | 2 | 0.7052818 | 19.19169 | 154791.464 | 98.13 |
| ^3B3u | 3 | 0.8746048 | 23.79921 | 191953.559 | 97.00 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.3623971 | 9.86133 | 79536.975 | 95.80 |
| ^1B2u | 2 | 0.7212844 | 19.62715 | 158303.635 | 94.23 |
| ^1B2u | 3 | 0.8955965 | 24.37042 | 196560.705 | 91.29 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.3049276 | 8.29750 | 66923.878 | 98.77 |
| ^3B2u | 2 | 0.7052818 | 19.19169 | 154791.464 | 98.13 |
| ^3B2u | 3 | 0.8746048 | 23.79921 | 191953.559 | 97.00 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.7480470 | 20.35540 | 164177.347 | 1.14 |
| ^1B1g | 2 | 0.8750835 | 23.81223 | 192058.617 | 95.46 |
| ^1B1g | 3 | 0.8756691 | 23.82817 | 192187.144 | 94.15 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.7162466 | 19.49006 | 157197.952 | 2.94 |
| ^3B1g | 2 | 0.8581860 | 23.35243 | 188350.049 | 98.58 |
| ^3B1g | 3 | 0.8761464 | 23.84116 | 192291.904 | 98.20 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.7065317 | 19.22571 | 155065.793 | 95.20 |
| ^1B1u | 2 | 0.7317827 | 19.91282 | 160607.744 | 95.09 |
| ^1B1u | 3 | 0.8297023 | 22.57735 | 182098.601 | 94.46 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.5749589 | 15.64543 | 126188.886 | 99.21 |
| ^3B1u | 2 | 0.6968947 | 18.96347 | 152950.706 | 98.54 |
| ^3B1u | 3 | 0.7187420 | 19.55796 | 157745.634 | 98.35 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.6081253 | 16.54793 | 133468.075 | 90.37 |
| ^1B2g | 2 | 0.6298597 | 17.13936 | 138238.234 | 94.68 |
| ^1B2g | 3 | 0.8107000 | 22.06027 | 177928.077 | 94.64 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.5684876 | 15.46933 | 124768.596 | 97.95 |
| ^3B2g | 2 | 0.6165817 | 16.77804 | 135324.039 | 98.34 |
| ^3B2g | 3 | 0.8061493 | 21.93644 | 176929.314 | 98.19 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.6081253 | 16.54793 | 133468.075 | 90.37 |
| ^1B3g | 2 | 0.6298597 | 17.13936 | 138238.234 | 94.68 |
| ^1B3g | 3 | 0.8107000 | 22.06027 | 177928.077 | 94.64 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.5684876 | 15.46933 | 124768.596 | 97.95 |
| ^3B3g | 2 | 0.6165817 | 16.77804 | 135324.039 | 98.34 |
| ^3B3g | 3 | 0.8061493 | 21.93644 | 176929.314 | 98.19 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.7317800 | 19.91275 | 160607.150 | 95.09 |
| ^1Au | 2 | 0.7340166 | 19.97361 | 161098.021 | 94.97 |
| ^1Au | 3 | 0.8984683 | 24.44857 | 197191.007 | 0.70 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.7187413 | 19.55795 | 157745.489 | 98.35 |
| ^3Au | 2 | 0.7346910 | 19.99196 | 161246.038 | 98.28 |
| ^3Au | 3 | 0.9026376 | 24.56202 | 198106.060 | 2.46 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -198.6280308283
2 ^1Ag -198.6080787359
3 ^1Ag -198.5004088341
1 ^3Ag -198.5488129118
2 ^3Ag -198.5178960714
3 ^3Ag -198.4528291306
1 ^1B3u -199.0136806737
2 ^1B3u -198.6547933585
3 ^1B3u -198.4804813189
1 ^3B3u -199.0711501698
2 ^3B3u -198.6707959870
3 ^3B3u -198.5014730219
1 ^1B2u -199.0136806737
2 ^1B2u -198.6547933585
3 ^1B2u -198.4804813189
1 ^3B2u -199.0711501698
2 ^3B2u -198.6707959870
3 ^3B2u -198.5014730219
1 ^1B1g -198.6280307580
2 ^1B1g -198.5009943404
3 ^1B1g -198.5004087284
1 ^3B1g -198.6598312214
2 ^3B1g -198.5178918226
3 ^3B1g -198.4999314109
1 ^1B1u -198.6695460539
2 ^1B1u -198.6442950633
3 ^1B1u -198.5463755159
1 ^3B1u -198.8011189218
2 ^3B1u -198.6791830976
3 ^3B1u -198.6573357980
1 ^1B2g -198.7679524956
2 ^1B2g -198.7462180551
3 ^1B2g -198.5653778216
1 ^3B2g -198.8075902395
2 ^3B2g -198.7594961023
3 ^3B2g -198.5699285195
1 ^1B3g -198.7679524956
2 ^1B3g -198.7462180551
3 ^1B3g -198.5653778216
1 ^3B3g -198.8075902395
2 ^3B3g -198.7594961023
3 ^3B3g -198.5699285195
1 ^1Au -198.6442977735
2 ^1Au -198.6420611994
3 ^1Au -198.4776094519
1 ^3Au -198.6573364573
2 ^3Au -198.6413867846
3 ^3Au -198.4734401638
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 139202.448 34949.689
Date and time (Linux) : Thu Jan 23 05:44:03 2020
Host name : nazare014.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 38 hours 40 minutes 6 seconds
Total wall time used in DALTON: 9 hours 42 minutes 31 seconds
Date and time (Linux) : Thu Jan 23 05:44:03 2020
Host name : nazare014.cluster
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