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BSE-PES/Data/diatomics/F2/QZ-FC/f2_f2-20.out
Pierre-Francois Loos 6ff9ad3d11 revision
2020-03-20 00:05:50 +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 20:05:09 2020
Host name : nazare063.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/F2/QZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
2 0
*CCEXCI
.NCCEXCI
3 3 3 3 3 3 3 3
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 2.000
*******************************************************************
*********** 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 1.00000000 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 1.0000000000
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.0000000000
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: 1.058354 0.000000
Max interatomic separation is 1.0584 Angstrom ( 2.0000 Bohr)
between atoms 2 and 1, "F _2" and "F _1".
Min YX interatomic separation is 1.0584 Angstrom ( 2.0000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F _2 F _1 1.058354
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 10.640189 0.000000 1.000000 0.000000
IC 10.640189 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 47497.18 MHz ( 1.584335 cm-1)
@ Nuclear repulsion energy : 40.500000000000 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 2.16 seconds
Total CPU time used in HERMIT: 2.35 seconds
Total wall time used in HERMIT: 0.60 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
-26.398767 -2.018553 -0.749297
Huckel EHT eigenvalues for symmetry : 2
-0.863517
Huckel EHT eigenvalues for symmetry : 3
-0.863517
Huckel EHT eigenvalues for symmetry : 5
-26.399299 -1.359688 -0.444796
Huckel EHT eigenvalues for symmetry : 6
-0.596483
Huckel EHT eigenvalues for symmetry : 7
-0.596483
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Jan 22 20:05:10 2020
Host name : nazare063.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
-Implicit frozen core calculation
-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 0.25 seconds
WALL time used in FORMSUP is 0.19 seconds
@ 1 -198.279576827 3.68D+00 -1.98D+02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.992975
@ MULPOP F _1 0.00; F _2 0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -198.616263362 8.33D-01 -3.37D-01 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.988445
@ MULPOP F _1 0.00; F _2 0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -198.637911625 1.96D-01 -2.16D-02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.994554
@ MULPOP F _1 0.00; F _2 0.00;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -198.639767288 5.58D-02 -1.86D-03 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.992478
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 5 -198.639909809 7.14D-03 -1.43D-04 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.992976
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 6 -198.639912348 8.39D-04 -2.54D-06 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.992924
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 7 -198.639912391 9.65D-05 -4.31D-08 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.992927
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 8 -198.639912392 1.01D-05 -6.26D-10 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.992927
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 9 -198.639912392 9.89D-07 -6.14D-12 3 1 1 0 2 1 1 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -198.639912392127 9.89D-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 -26.38751337 -2.08250576 -0.90256983 0.46218321 0.61916261
1.35816070 1.88947380 2.03738338 2.68910995 4.12234176
4.87796772 5.05907172 5.17114029 5.25303059 6.98705999
10.88579253 11.03917275 11.79873572 11.80163751 14.64812046
14.85499918 15.21160007 15.56278126
2 B3u -0.94582749 0.53825077 1.60271217 2.07504549 4.21188802
4.28035880 5.11963625 5.77825128 11.30076960 11.61228943
14.39148958 14.83637714 15.07739673 16.30501228 31.42141182
33.86264662
3 B2u -0.94582749 0.53825077 1.60271217 2.07504549 4.21188802
4.28035880 5.11963625 5.77825128 11.30076960 11.61228943
14.39148958 14.83637714 15.07739673 16.30501228 31.42141182
33.86264662
4 B1g 1.35816070 4.12234176 5.17114029 11.03917275 11.79873572
14.85499918 15.21160007 31.14157924
5 B1u -26.38670211 -1.36893234 0.38189004 0.72859069 0.98542369
1.85378547 1.94050676 2.48240241 4.08347739 4.63970882
5.34569015 5.44110596 5.65872185 6.92354689 8.51600383
11.51152618 11.98930005 12.68045514 13.92997941 15.09563263
15.11834538 15.50518163
6 B2g -0.55481448 0.68099458 2.17182796 2.58914443 4.75472909
5.17815878 5.61396771 7.15268116 12.54512127 13.91712479
14.37693016 15.28871375 15.86295772 17.66898631 31.66318832
34.47450557
7 B3g -0.55481448 0.68099458 2.17182796 2.58914443 4.75472909
5.17815878 5.61396771 7.15268116 12.54512127 13.91712479
14.37693016 15.28871375 15.86295772 17.66898631 31.66318832
34.47450557
8 Au 1.85378547 5.34569015 5.65872185 11.98930005 13.92997941
15.09563263 15.70452669 31.46968638
E(LUMO) : 0.38189004 au (symmetry 5)
- E(HOMO) : -0.55481448 au (symmetry 6)
------------------------------------------
gap : 0.93670453 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.558 0.265
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -198.639912392127
@ Nuclear repulsion: 40.500000000000
@ Electronic energy: -239.139912392127
@ Final gradient norm: 0.000000989147
Date and time (Linux) : Wed Jan 22 20:05:10 2020
Host name : nazare063.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 -0.0089 0.0034 0.0872 -0.0146 0.0000 0.1791
2 F :s 0.0059 0.6165 0.2441 0.0663 -0.0288 0.0000 1.0129
3 F :s -0.0001 0.0070 -0.0254 -0.8690 0.2046 0.0000 -1.8642
4 F :s -0.0018 -0.0298 0.0304 0.0686 -0.0125 -0.0000 1.8628
5 F :s -0.0021 -0.0819 0.1834 3.0487 -0.3575 -0.0000 3.0535
6 F :pz -0.0085 -0.2228 0.6560 -0.1429 -0.1618 -0.0000 -0.1312
7 F :pz 0.0043 -0.0128 -0.0031 0.1242 0.4921 0.0000 -0.6316
8 F :pz 0.0047 0.0469 -0.0138 -0.6037 -2.3504 0.0000 2.8644
9 F :pz 0.0019 0.0439 -0.0577 0.2429 1.5132 0.0000 -0.8783
10 F :dxx -0.0006 0.0004 0.0012 -0.0314 0.0045 -0.0046 -0.0635
11 F :dyy -0.0006 0.0004 0.0012 -0.0314 0.0045 0.0046 -0.0635
12 F :dzz -0.0001 0.0032 -0.0033 -0.0325 0.0077 0.0000 -0.0528
13 F :dxx 0.0009 -0.0035 0.0015 -0.0585 0.0070 -0.0258 -0.1410
14 F :dyy 0.0009 -0.0035 0.0015 -0.0585 0.0070 0.0258 -0.1410
15 F :dzz -0.0010 0.0097 -0.0137 -0.0669 0.0457 -0.0000 -0.1471
16 F :dxx -0.0000 0.0006 -0.0102 -0.5748 0.1542 -0.3224 -1.2029
17 F :dyy -0.0000 0.0006 -0.0102 -0.5748 0.1542 0.3224 -1.2029
18 F :dzz 0.0002 0.0114 -0.0287 -0.5781 0.1175 0.0000 -0.7730
19 F :fxxz -0.0001 0.0004 -0.0005 0.0035 0.0125 0.0008 -0.0123
20 F :fyyz -0.0001 0.0004 -0.0005 0.0035 0.0125 -0.0008 -0.0123
21 F :fzzz -0.0001 -0.0011 0.0014 0.0033 0.0100 -0.0000 -0.0114
22 F :fxxz -0.0001 -0.0016 -0.0030 0.0579 0.2503 0.0031 -0.3061
23 F :fyyz -0.0001 -0.0016 -0.0030 0.0579 0.2503 -0.0031 -0.3061
24 F :fzzz -0.0002 -0.0064 0.0026 0.0634 0.2461 -0.0000 -0.3138
25 F :g500 -0.0001 0.0003 -0.0001 -0.0104 0.0016 0.0065 -0.0193
26 F :g500 -0.0003 0.0006 -0.0002 -0.0207 0.0033 0.0000 -0.0385
27 F :g500 -0.0001 0.0002 -0.0001 -0.0213 0.0063 0.0066 -0.0504
28 F :g500 -0.0001 0.0003 -0.0001 -0.0104 0.0016 -0.0065 -0.0193
29 F :g500 -0.0001 0.0002 -0.0001 -0.0213 0.0063 -0.0066 -0.0504
30 F :g500 0.0001 0.0007 -0.0006 -0.0105 0.0020 0.0000 -0.0217
Orbital 8 9 10 11 12 13
1 F :s 0.1442 -0.0414 0.0000 -0.2003 -0.3548 -0.0000
2 F :s 0.8715 -0.2478 0.0000 -0.6367 -0.6584 -0.0000
3 F :s -1.3334 0.5934 0.0000 2.6528 5.0258 0.0000
4 F :s 1.7918 -2.2648 -0.0000 -3.9519 -8.7003 -0.0000
5 F :s 1.8040 0.2883 -0.0000 -1.7493 -2.3098 -0.0000
6 F :pz 0.4553 0.2786 -0.0000 0.3530 -0.1198 -0.0000
7 F :pz 1.0533 1.7196 0.0000 0.2929 0.0594 -0.0000
8 F :pz -4.9150 -5.9773 0.0000 -2.7302 0.6436 0.0000
9 F :pz 0.8873 0.0989 0.0000 0.4974 -0.1728 -0.0000
10 F :dxx -0.0440 0.0185 0.0114 0.0455 0.1704 0.0722
11 F :dyy -0.0440 0.0185 -0.0114 0.0455 0.1704 -0.0722
12 F :dzz -0.0500 0.0026 -0.0000 0.1490 0.1155 0.0000
13 F :dxx -0.0892 0.0097 -0.0013 0.1690 0.3757 0.0175
14 F :dyy -0.0892 0.0097 0.0013 0.1690 0.3757 -0.0175
15 F :dzz -0.0888 0.1313 -0.0000 0.3325 0.3967 -0.0000
16 F :dxx -0.5653 -0.1429 -0.1036 0.9772 1.1417 -0.2121
17 F :dyy -0.5653 -0.1429 0.1036 0.9772 1.1417 0.2121
18 F :dzz -0.9731 0.9138 0.0000 0.4287 1.5653 0.0000
19 F :fxxz 0.0249 0.0166 0.0260 0.0298 -0.0184 -0.0082
20 F :fyyz 0.0249 0.0166 -0.0260 0.0298 -0.0184 0.0082
21 F :fzzz 0.0216 0.0222 0.0000 0.0153 -0.0123 -0.0000
22 F :fxxz 0.5115 0.7254 -0.3139 0.3760 -0.0519 0.0639
23 F :fyyz 0.5115 0.7254 0.3139 0.3760 -0.0519 -0.0639
24 F :fzzz 0.5308 0.7050 -0.0000 0.3121 -0.1207 -0.0000
25 F :g500 -0.0179 0.0138 0.0094 0.0084 0.0657 0.0465
26 F :g500 -0.0357 0.0276 0.0000 0.0168 0.1315 0.0000
27 F :g500 -0.0249 -0.0009 0.0091 0.0941 0.0937 0.0561
28 F :g500 -0.0179 0.0138 -0.0094 0.0084 0.0657 -0.0465
29 F :g500 -0.0249 -0.0009 -0.0091 0.0941 0.0937 -0.0561
30 F :g500 -0.0136 -0.0123 0.0000 0.0658 0.0330 0.0000
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :px 0.6709 0.2907 0.1742 -0.7072 -0.0000 0.3042 0.5554
2 F :px -0.0024 -0.4900 -0.0706 -1.6175 0.0000 -0.1777 -1.2650
3 F :px -0.0018 2.3289 0.3883 6.9205 0.0000 1.0749 6.8055
4 F :px -0.0497 -1.0411 -0.1189 -0.6600 0.0000 -0.1932 -0.6520
5 F :dxz -0.0042 -0.0026 0.0113 0.0032 0.0000 0.0825 -0.0320
6 F :dxz -0.0091 -0.0071 0.0657 0.0049 -0.0000 0.0344 -0.0412
7 F :dxz -0.0171 -0.0153 0.6529 0.0984 0.0000 -0.3592 0.1196
8 F :fxxx -0.0002 -0.0127 -0.0002 -0.0323 0.0137 -0.0189 -0.0702
9 F :fxyy -0.0002 -0.0127 -0.0002 -0.0323 -0.0410 -0.0189 -0.0702
10 F :fxzz 0.0018 -0.0102 -0.0036 -0.0313 -0.0000 -0.0037 -0.0734
11 F :fxxx -0.0012 -0.2444 -0.0340 -0.7574 -0.1434 -0.1209 -1.0487
12 F :fxyy -0.0012 -0.2444 -0.0340 -0.7574 0.4301 -0.1209 -1.0487
13 F :fxzz 0.0047 -0.2422 -0.0185 -0.7632 -0.0000 -0.4331 -0.9213
14 F :g500 -0.0004 0.0007 -0.0139 0.0008 0.0029 0.0603 -0.0169
15 F :g500 -0.0004 0.0007 -0.0139 0.0008 -0.0086 0.0603 -0.0169
16 F :g500 -0.0014 -0.0010 -0.0108 -0.0007 0.0000 0.0511 -0.0207
Orbital 8 9 10 11
1 F :px 0.0047 -0.0000 -0.8507 5.2262
2 F :px 0.1785 0.0000 0.3443 -2.4939
3 F :px -0.4648 0.0000 1.3912 -5.6318
4 F :px -0.0116 0.0000 0.1275 -1.0748
5 F :dxz -0.1281 0.0000 0.0163 -0.0043
6 F :dxz 0.0299 -0.0000 0.1801 -0.0516
7 F :dxz 0.4571 -0.0000 -0.1082 -0.0192
8 F :fxxx -0.0048 -0.0009 -0.0630 0.0202
9 F :fxyy -0.0048 0.0027 -0.0630 0.0202
10 F :fxzz 0.0369 0.0000 0.1285 0.1243
11 F :fxxx 0.1892 -0.0113 -0.1402 0.5584
12 F :fxyy 0.1892 0.0340 -0.1402 0.5584
13 F :fxzz -0.2892 -0.0000 -0.2053 0.5003
14 F :g500 -0.0778 -0.1395 0.1371 0.0260
15 F :g500 -0.0778 0.4186 0.1371 0.0260
16 F :g500 -0.1044 0.0000 -0.1846 -0.0085
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :py 0.6709 0.2907 0.1742 -0.7072 -0.0000 0.3042 0.5554
2 F :py -0.0024 -0.4900 -0.0706 -1.6175 0.0000 -0.1777 -1.2650
3 F :py -0.0018 2.3289 0.3883 6.9205 0.0000 1.0749 6.8055
4 F :py -0.0497 -1.0411 -0.1189 -0.6600 -0.0000 -0.1932 -0.6520
5 F :dyz -0.0042 -0.0026 0.0113 0.0032 0.0000 0.0825 -0.0320
6 F :dyz -0.0091 -0.0071 0.0657 0.0049 -0.0000 0.0344 -0.0412
7 F :dyz -0.0171 -0.0153 0.6529 0.0984 0.0000 -0.3592 0.1196
8 F :fxxy -0.0002 -0.0127 -0.0002 -0.0323 -0.0410 -0.0189 -0.0702
9 F :fyyy -0.0002 -0.0127 -0.0002 -0.0323 0.0137 -0.0189 -0.0702
10 F :fyzz 0.0018 -0.0102 -0.0036 -0.0313 -0.0000 -0.0037 -0.0734
11 F :fxxy -0.0012 -0.2444 -0.0340 -0.7574 0.4301 -0.1209 -1.0487
12 F :fyyy -0.0012 -0.2444 -0.0340 -0.7574 -0.1434 -0.1209 -1.0487
13 F :fyzz 0.0047 -0.2422 -0.0185 -0.7632 -0.0000 -0.4331 -0.9213
14 F :g500 -0.0004 0.0007 -0.0139 0.0008 -0.0086 0.0603 -0.0169
15 F :g500 -0.0004 0.0007 -0.0139 0.0008 0.0029 0.0603 -0.0169
16 F :g500 -0.0014 -0.0010 -0.0108 -0.0007 0.0000 0.0511 -0.0207
Orbital 8 9 10 11
1 F :py 0.0047 -0.0000 -0.8507 5.2262
2 F :py 0.1785 0.0000 0.3443 -2.4939
3 F :py -0.4648 0.0000 1.3912 -5.6318
4 F :py -0.0116 0.0000 0.1275 -1.0748
5 F :dyz -0.1281 0.0000 0.0163 -0.0043
6 F :dyz 0.0299 -0.0000 0.1801 -0.0516
7 F :dyz 0.4571 -0.0000 -0.1082 -0.0192
8 F :fxxy -0.0048 0.0027 -0.0630 0.0202
9 F :fyyy -0.0048 -0.0009 -0.0630 0.0202
10 F :fyzz 0.0369 0.0000 0.1285 0.1243
11 F :fxxy 0.1892 0.0340 -0.1402 0.5584
12 F :fyyy 0.1892 -0.0113 -0.1402 0.5584
13 F :fyzz -0.2892 -0.0000 -0.2053 0.5003
14 F :g500 -0.0778 0.4186 0.1371 0.0260
15 F :g500 -0.0778 -0.1395 0.1371 0.0260
16 F :g500 -0.1044 0.0000 -0.1846 -0.0085
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :dxy 0.0091 -0.0227 0.1445 -0.0086 0.0000 -0.1790 -0.0408
2 F :dxy 0.0516 0.0026 0.0350 -0.1864 -0.0000 3.9346 0.8039
3 F :dxy 0.6448 0.2071 -0.4242 0.0205 -0.0000 0.1031 -0.0113
4 F :fxyz -0.0015 -0.0520 -0.0164 -0.0714 0.0000 -0.1592 0.7986
5 F :fxyz -0.0062 0.6279 0.1279 0.1097 -0.0000 0.0581 -0.3132
6 F :g500 -0.0130 -0.0188 0.0930 -0.0553 -0.2032 -0.5026 -0.1094
7 F :g500 -0.0130 -0.0188 0.0930 -0.0553 0.2032 -0.5026 -0.1094
8 F :g500 -0.0131 -0.0183 0.1122 0.4400 0.0000 -0.4700 -0.0634
Orbital 8
1 F :dxy -3.7814
2 F :dxy 15.3105
3 F :dxy -0.4244
5 F :fxyz 0.0111
6 F :g500 -1.6342
7 F :g500 -1.6342
8 F :g500 -1.6356
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :s 0.7085 -0.0036 0.0061 0.0355 -0.0986 -0.0000 0.0900
2 F :s 0.0061 0.6824 -0.2734 0.3392 -0.0984 -0.0000 0.4382
3 F :s 0.0003 0.0053 0.1954 -0.0832 1.4868 0.0000 0.0618
4 F :s -0.0020 0.0173 -0.4394 -0.7626 1.2863 0.0000 -3.1425
5 F :s -0.0023 0.0485 -4.0058 -0.2265 -15.2693 -0.0000 -2.7062
6 F :pz -0.0086 0.2048 0.2472 -0.7662 -0.1394 -0.0000 0.7317
7 F :pz 0.0053 -0.0020 0.0027 -0.0158 0.0146 -0.0000 -0.3189
8 F :pz 0.0029 -0.0365 0.5471 0.5318 0.3449 0.0000 4.0867
9 F :pz 0.0020 -0.0298 2.3627 1.0708 4.2602 0.0000 1.7062
10 F :dxx -0.0005 0.0024 0.0006 -0.0041 0.0422 -0.0016 -0.0097
11 F :dyy -0.0005 0.0024 0.0006 -0.0041 0.0422 0.0016 -0.0097
12 F :dzz -0.0002 0.0001 -0.0131 -0.0269 0.0302 0.0000 -0.0802
13 F :dxx 0.0008 0.0005 -0.0010 -0.0150 0.0996 -0.0405 -0.0457
14 F :dyy 0.0008 0.0005 -0.0010 -0.0150 0.0996 0.0405 -0.0457
15 F :dzz -0.0004 -0.0023 0.0788 0.0499 0.1450 0.0000 0.2492
16 F :dxx 0.0002 0.0061 0.1655 -0.0699 1.3294 -0.4513 -0.0280
17 F :dyy 0.0002 0.0061 0.1655 -0.0699 1.3294 0.4513 -0.0280
18 F :dzz 0.0004 -0.0014 -0.2818 -0.6507 0.9779 0.0000 -2.3110
22 F :fxxz -0.0000 0.0015 -0.0036 -0.0070 -0.0177 0.0029 -0.1427
23 F :fyyz -0.0000 0.0015 -0.0036 -0.0070 -0.0177 -0.0029 -0.1427
24 F :fzzz 0.0000 0.0024 0.0667 0.0739 0.0427 -0.0000 0.1554
25 F :g500 -0.0001 0.0004 0.0027 0.0001 0.0162 0.0095 0.0038
26 F :g500 -0.0002 0.0008 0.0055 0.0002 0.0325 0.0000 0.0077
27 F :g500 -0.0001 0.0006 -0.0026 -0.0084 0.0268 0.0074 -0.0239
28 F :g500 -0.0001 0.0004 0.0027 0.0001 0.0162 -0.0095 0.0038
29 F :g500 -0.0001 0.0006 -0.0026 -0.0084 0.0268 -0.0074 -0.0239
30 F :g500 -0.0000 0.0001 -0.0112 -0.0156 0.0065 0.0000 -0.0545
Orbital 8 9 10 11 12
1 F :s 0.2204 0.0882 -0.0019 0.0000 -0.3909
2 F :s 1.2993 0.3662 0.0292 0.0000 -0.8426
3 F :s -3.1604 0.6169 -2.2202 -0.0000 6.9863
4 F :s 2.0484 -10.2618 2.8620 -0.0000 -10.1780
5 F :s 15.0820 -4.0707 5.2450 0.0000 -10.8767
6 F :pz -0.0405 -0.0368 0.5438 0.0000 0.1333
7 F :pz 0.0428 -6.1552 -2.8473 -0.0000 -0.0676
8 F :pz -1.4057 31.5302 9.5460 0.0000 1.7636
9 F :pz -3.3351 1.6347 -1.7675 -0.0000 1.8787
10 F :dxx -0.0842 0.0009 -0.0214 -0.0801 0.1701
11 F :dyy -0.0842 0.0009 -0.0214 0.0801 0.1701
12 F :dzz -0.0543 -0.1311 0.0381 -0.0000 0.1805
13 F :dxx -0.2260 -0.0841 -0.0811 -0.0048 0.5259
14 F :dyy -0.2260 -0.0841 -0.0811 0.0048 0.5259
15 F :dzz -0.2932 0.6874 -0.4857 0.0000 0.5802
16 F :dxx -2.3326 -0.2779 -1.1696 0.2838 2.4868
17 F :dyy -2.3326 -0.2779 -1.1696 -0.2838 2.4868
18 F :dzz -1.2031 -5.6682 -0.6669 -0.0000 1.7159
19 F :fxxz 0.0020 -0.0458 -0.0507 -0.0028 -0.0141
20 F :fyyz 0.0020 -0.0458 -0.0507 0.0028 -0.0141
21 F :fzzz 0.0065 -0.0543 -0.0286 -0.0000 -0.0144
22 F :fxxz 0.0745 -2.3348 -1.0325 0.0590 -0.1645
23 F :fyyz 0.0745 -2.3348 -1.0325 -0.0590 -0.1645
24 F :fzzz -0.0535 -1.8559 -1.6384 -0.0000 -0.0545
25 F :g500 -0.0332 0.0136 -0.0243 -0.0517 0.0662
26 F :g500 -0.0664 0.0271 -0.0485 -0.0000 0.1324
27 F :g500 -0.0549 -0.0261 0.0014 -0.0448 0.1336
28 F :g500 -0.0332 0.0136 -0.0243 0.0517 0.0662
29 F :g500 -0.0549 -0.0261 0.0014 0.0448 0.1336
30 F :g500 -0.0133 -0.1125 0.0491 -0.0000 0.0639
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :px 0.7682 -0.3170 -0.5958 -0.2090 0.0000 -0.4691 0.4590
2 F :px -0.0020 0.5679 -1.3399 -1.7663 -0.0000 1.1956 -1.5329
3 F :px 0.0060 -2.6363 5.7219 7.2698 0.0000 -6.2928 6.9502
4 F :px 0.0675 1.9580 -1.3514 -0.2363 -0.0000 1.0914 -0.2036
5 F :dxz 0.0006 0.0007 0.0074 0.0059 0.0000 0.0571 0.1050
6 F :dxz 0.0019 0.0092 0.0248 -0.0559 -0.0000 0.1206 0.1192
7 F :dxz 0.0007 -0.0604 0.8621 -1.7618 -0.0000 -0.7641 -1.8426
8 F :fxxx 0.0003 0.0122 -0.0272 -0.0167 0.0135 0.0684 -0.0286
9 F :fxyy 0.0003 0.0122 -0.0272 -0.0167 -0.0406 0.0684 -0.0286
10 F :fxzz 0.0004 0.0113 -0.0202 -0.0335 -0.0000 0.0476 -0.0720
11 F :fxxx 0.0011 0.2683 -0.6166 -0.7367 -0.1589 0.9205 -0.9254
12 F :fxyy 0.0011 0.2683 -0.6166 -0.7367 0.4768 0.9205 -0.9254
13 F :fxzz 0.0014 0.2844 -0.7047 -0.6204 -0.0000 1.1880 -0.2698
14 F :g500 -0.0001 0.0019 -0.0119 0.0248 -0.0014 0.0407 0.0759
15 F :g500 -0.0001 0.0019 -0.0119 0.0248 0.0041 0.0407 0.0759
16 F :g500 0.0002 -0.0012 0.0006 0.0112 0.0000 0.0127 0.0375
Orbital 8 9 10 11
1 F :px 0.0724 0.0000 -1.4437 5.0661
2 F :px 0.5122 -0.0000 0.8280 -2.2365
3 F :px -2.3151 -0.0000 0.9851 -6.0196
4 F :px -0.2143 0.0000 0.0539 -0.9461
5 F :dxz 0.1489 0.0000 -0.0640 -0.0749
6 F :dxz -0.1171 -0.0000 2.4305 0.8675
7 F :dxz 1.5319 -0.0000 0.8196 0.0748
8 F :fxxx -0.0184 0.0120 -0.0271 0.0337
9 F :fxyy -0.0184 -0.0361 -0.0271 0.0337
10 F :fxzz 0.0519 0.0000 -0.0133 0.0246
11 F :fxxx 0.2853 0.0074 -0.0894 0.5884
12 F :fxyy 0.2853 -0.0223 -0.0894 0.5884
13 F :fxzz -0.8888 0.0000 -0.5565 0.5832
14 F :g500 0.0808 -0.1496 -0.4267 -0.1409
15 F :g500 0.0808 0.4489 -0.4267 -0.1409
16 F :g500 0.0785 0.0000 -0.0823 -0.0642
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :py 0.7682 -0.3170 -0.5958 -0.2090 0.0000 -0.4691 0.4590
2 F :py -0.0020 0.5679 -1.3399 -1.7663 -0.0000 1.1956 -1.5329
3 F :py 0.0060 -2.6363 5.7219 7.2698 0.0000 -6.2928 6.9502
4 F :py 0.0675 1.9580 -1.3514 -0.2363 -0.0000 1.0914 -0.2036
5 F :dyz 0.0006 0.0007 0.0074 0.0059 0.0000 0.0571 0.1050
6 F :dyz 0.0019 0.0092 0.0248 -0.0559 -0.0000 0.1206 0.1192
7 F :dyz 0.0007 -0.0604 0.8621 -1.7618 -0.0000 -0.7641 -1.8426
8 F :fxxy 0.0003 0.0122 -0.0272 -0.0167 -0.0406 0.0684 -0.0286
9 F :fyyy 0.0003 0.0122 -0.0272 -0.0167 0.0135 0.0684 -0.0286
10 F :fyzz 0.0004 0.0113 -0.0202 -0.0335 -0.0000 0.0476 -0.0720
11 F :fxxy 0.0011 0.2683 -0.6166 -0.7367 0.4768 0.9205 -0.9254
12 F :fyyy 0.0011 0.2683 -0.6166 -0.7367 -0.1589 0.9205 -0.9254
13 F :fyzz 0.0014 0.2844 -0.7047 -0.6204 -0.0000 1.1880 -0.2698
14 F :g500 -0.0001 0.0019 -0.0119 0.0248 0.0041 0.0407 0.0759
15 F :g500 -0.0001 0.0019 -0.0119 0.0248 -0.0014 0.0407 0.0759
16 F :g500 0.0002 -0.0012 0.0006 0.0112 0.0000 0.0127 0.0375
Orbital 8 9 10 11
1 F :py 0.0724 0.0000 -1.4437 5.0661
2 F :py 0.5122 -0.0000 0.8280 -2.2365
3 F :py -2.3151 -0.0000 0.9851 -6.0196
4 F :py -0.2143 0.0000 0.0539 -0.9461
5 F :dyz 0.1489 0.0000 -0.0640 -0.0749
6 F :dyz -0.1171 -0.0000 2.4305 0.8675
7 F :dyz 1.5319 -0.0000 0.8196 0.0748
8 F :fxxy -0.0184 -0.0361 -0.0271 0.0337
9 F :fyyy -0.0184 0.0120 -0.0271 0.0337
10 F :fyzz 0.0519 0.0000 -0.0133 0.0246
11 F :fxxy 0.2853 -0.0223 -0.0894 0.5884
12 F :fyyy 0.2853 0.0074 -0.0894 0.5884
13 F :fyzz -0.8888 0.0000 -0.5565 0.5832
14 F :g500 0.0808 0.4489 -0.4267 -0.1409
15 F :g500 0.0808 -0.1496 -0.4267 -0.1409
16 F :g500 0.0785 0.0000 -0.0823 -0.0642
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :dxy 0.0033 -0.1602 0.0276 0.0000 0.0385 -0.2084 0.0271
2 F :dxy 0.0811 -0.0096 -0.0005 -0.0000 -1.1566 3.9632 -0.3183
3 F :dxy 0.9027 0.5676 -0.4789 -0.0000 -0.1643 0.1203 0.2066
4 F :fxyz 0.0019 -0.0056 -0.0736 0.0000 0.2113 0.1188 0.8124
5 F :fxyz -0.0058 0.1180 0.9962 -0.0000 0.1766 0.0198 -0.6441
6 F :g500 -0.0190 -0.1033 0.0188 -0.2050 0.2244 -0.4770 0.0038
7 F :g500 -0.0190 -0.1033 0.0188 0.2050 0.2244 -0.4770 0.0038
8 F :g500 -0.0149 -0.0896 0.0278 0.0000 -0.3415 -0.6597 0.2547
Orbital 8
1 F :dxy -3.7972
2 F :dxy 15.3517
3 F :dxy -0.4892
5 F :fxyz -0.0108
6 F :g500 -1.6345
7 F :g500 -1.6345
8 F :g500 -1.6275
Total CPU time used in SIRIUS : 0.61 seconds
Total wall time used in SIRIUS : 0.28 seconds
Date and time (Linux) : Wed Jan 22 20:05:10 2020
Host name : nazare063.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.3875
Freezing HF-orbital 71 of symmetry 5 and with orbital energy -26.3867
In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 142
Number of t2 amplitudes : 54733
Total number of amplitudes in ccsd : 54875
Iter. 1: Coupled cluster MP2 energy : -199.1769736076433617
Iter. 1: Coupled cluster CC2 energy : -199.1769426366240623
Iter. 2: Coupled cluster CC2 energy : -199.1799046808312141
Iter. 3: Coupled cluster CC2 energy : -199.1801840078588270
Iter. 4: Coupled cluster CC2 energy : -199.1801178100497509
Iter. 5: Coupled cluster CC2 energy : -199.1801196483711180
Iter. 6: Coupled cluster CC2 energy : -199.1801209469708738
Iter. 7: Coupled cluster CC2 energy : -199.1801211028302987
Iter. 8: Coupled cluster CC2 energy : -199.1801210778622817
Iter. 9: Coupled cluster CC2 energy : -199.1801210795968586
CC2 energy converged to within 0.10D-07 is -199.180121079597
Final 2-norm of the CC vector function: 2.92998239D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.6399123921
Total MP2 energy: -199.1769736076
Total CC2 energy: -199.1801210796
+--------------------------------------------+
! 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: 54875
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.128
Start vector guessed from diagonal
... selected element no.113
Start vector guessed from diagonal
... selected element no. 28
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8371008449 22.7786727141
2 0.8914279298 24.2569878926
3 0.9832007902 26.7542544576
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.343020234657786
@@ 1 2 -198.288693149823217
@@ 1 3 -198.196920289400708
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.7787 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7722 %
Double Excitation Contribution : 3.2278 %
||T1||/||T2|| : 5.4754
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 | 113 | | -0.689823 |
| 7 7 | 1 1 | 128 | | 0.689823 |
+-----------------------------------------------------------------------------+
| 6 2 6 2 | 1 1 1 1 | 113 55 | 6383 | -0.037271 |
| 7 3 7 3 | 1 1 1 1 | 128 70 | 8198 | 0.037271 |
| 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | 0.042545 |
| 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | -0.042545 |
| 6 5 2 1 | 1 2 1 2 | 57 30 | 28921 | 0.042172 |
| 7 5 3 1 | 1 2 1 2 | 72 30 | 29881 | -0.042172 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.196746
Printed all double excitations greater than 0.035932
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.2570 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9268 %
Double Excitation Contribution : 4.0732 %
||T1||/||T2|| : 4.8529
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 | 113 | | 0.667546 |
| 7 7 | 1 1 | 128 | | 0.667546 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | -0.043164 |
| 7 6 7 6 | 1 1 1 1 | 128 113 | 8241 | -0.071088 |
| 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | -0.043164 |
| 6 5 2 1 | 1 2 1 2 | 57 30 | 28921 | -0.046871 |
| 7 5 3 1 | 1 2 1 2 | 72 30 | 29881 | -0.046871 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9510
Printed all single excitations greater than 0.195884
Printed all double excitations greater than 0.040364
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.7543 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6339 %
Double Excitation Contribution : 3.3661 %
||T1||/||T2|| : 5.3580
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.939322 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.036806 |
| 6 1 6 1 | 1 1 1 2 | 113 28 | 6356 | -0.048029 |
| 7 1 7 1 | 1 1 1 2 | 128 28 | 8156 | -0.048029 |
| 1 5 5 1 | 1 2 1 2 | 87 30 | 31066 | -0.054130 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9440
Printed all single excitations greater than 0.196605
Printed all double excitations greater than 0.036694
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 109608
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.128
Start vector guessed from diagonal
... selected element no.113
Start vector guessed from diagonal
... selected element no. 28
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7977402569 21.7076166296
2 0.8226010933 22.3841144023
3 0.9457800422 25.7359841069
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.382380822719369
@@ 1 2 -198.357519986262417
@@ 1 3 -198.234341037380943
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.7076 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9978 %
Double Excitation Contribution (+/-): 0.4510 % / 0.5512 %
||T1||/||T2|| : 9.9389
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 | 113 | | 0.669395 |
| 7 7 | 1 1 | 128 | | 0.669395 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | -0.029319 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9471
Printed all single excitations greater than 0.198995
Printed all double excitations greater than 0.020022
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.3841 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8194 %
Double Excitation Contribution (+/-): 0.3746 % / 0.8060 %
||T1||/||T2|| : 9.1488
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 | 113 | | 0.691046 |
| 7 7 | 1 1 | 128 | | -0.691046 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | -0.034618 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.198816
Printed all double excitations greater than 0.021731
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.7360 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8108 %
Double Excitation Contribution (+/-): 0.4133 % / 0.7759 %
||T1||/||T2|| : 9.1152
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.957329 |
+-----------------------------------------------------------------------------+
| 6 1 6 1 | 1 1 1 2 | 113 28 | (-) 6356 | -0.024519 |
| 7 1 7 1 | 1 1 1 2 | 128 28 | (-) 8156 | -0.024519 |
| 1 5 5 1 | 1 2 1 2 | 87 30 | (-) 31066 | 0.031178 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9585
Printed all single excitations greater than 0.198807
Printed all double excitations greater than 0.021811
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 52664
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 81
Start vector guessed from diagonal
... selected element no. 82
Start vector guessed from diagonal
... selected element no. 31
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4796033219 13.0506702601
2 0.7136105717 19.4183314424
3 0.9481339863 25.8000381844
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.700517757714778
@@ 2 2 -198.466510507910527
@@ 2 3 -198.231987093273290
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0507 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0642 %
Double Excitation Contribution : 2.9358 %
||T1||/||T2|| : 5.7499
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 | 81 | | 0.878182 |
| 5 6 | 2 1 | 82 | | -0.431667 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 13 10 2 2 | 28 38 | 30536 | -0.053204 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.197042
Printed all double excitations greater than 0.034269
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.4183 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4462 %
Double Excitation Contribution : 3.5538 %
||T1||/||T2|| : 5.2095
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 | 81 | | 0.414396 |
| 5 6 | 2 1 | 82 | | 0.878723 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | -0.047440 |
| 1 5 2 5 | 17 15 1 1 | 47 99 | 11415 | 0.039237 |
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | -0.055915 |
| 5 5 2 1 | 25 11 1 2 | 55 39 | 30679 | -0.051038 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.196414
Printed all double excitations greater than 0.037703
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.8000 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9621 %
Double Excitation Contribution : 5.0379 %
||T1||/||T2|| : 4.3416
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 | 31 | | 0.959043 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 11 2 2 | 23 38 | 4315 | 0.053156 |
| 5 1 6 1 | 1 11 1 2 | 81 38 | 4373 | -0.051521 |
| 6 1 1 5 | 13 15 1 1 | 13 101 | 37829 | -0.088105 |
| 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | 0.055625 |
| 4 1 7 5 | 4 15 1 1 | 112 101 | 37928 | 0.045949 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.194897
Printed all double excitations greater than 0.044890
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 105212
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 81
Start vector guessed from diagonal
... selected element no. 82
Start vector guessed from diagonal
... selected element no. 31
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4282909164 11.6543886798
2 0.6891515003 18.7527662540
3 0.9261691637 25.2023449581
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.751830163195137
@@ 2 2 -198.490969579280659
@@ 2 3 -198.253951915850621
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6544 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0674 %
Double Excitation Contribution (+/-): 0.2907 % / 0.6419 %
||T1||/||T2|| : 10.3065
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 | 81 | | 0.837737 |
| 5 6 | 2 1 | 82 | | -0.520267 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | 0.025330 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.199065
Printed all double excitations greater than 0.019314
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.7528 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7311 %
Double Excitation Contribution (+/-): 0.4093 % / 0.8596 %
||T1||/||T2|| : 8.8210
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 | 81 | | 0.503292 |
| 5 6 | 2 1 | 82 | | 0.839512 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | 0.025003 |
| 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | 0.024816 |
| 5 5 2 1 | 24 11 1 2 | 54 39 | (+) 30678 | 0.024048 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.198727
Printed all double excitations greater than 0.022529
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.2023 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2859 %
Double Excitation Contribution (+/-): 0.5762 % / 1.1379 %
||T1||/||T2|| : 7.5722
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 | 31 | | 0.950525 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 16 16 1 1 | 46 100 | (+) 11530 | 0.040262 |
| 6 1 1 5 | 13 15 1 1 | 13 101 | (-) 37829 | 0.043157 |
| 1 1 6 5 | 16 15 1 1 | 97 101 | (-) 37913 | -0.026318 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9527
Printed all single excitations greater than 0.198278
Printed all double excitations greater than 0.026185
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 52664
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 89
Start vector guessed from diagonal
... selected element no. 90
Start vector guessed from diagonal
... selected element no. 39
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4796033219 13.0506702601
2 0.7136105717 19.4183314424
3 0.9481339863 25.8000381844
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.700517757714778
@@ 3 2 -198.466510507910527
@@ 3 3 -198.231987093273290
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0507 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0642 %
Double Excitation Contribution : 2.9358 %
||T1||/||T2|| : 5.7499
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 | 89 | | 0.878182 |
| 5 7 | 2 1 | 90 | | -0.431667 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 12 20 1 2 | 12 48 | 31680 | -0.053204 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.197042
Printed all double excitations greater than 0.034269
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.4183 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4462 %
Double Excitation Contribution : 3.5538 %
||T1||/||T2|| : 5.2095
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 | 89 | | 0.414396 |
| 5 7 | 2 1 | 90 | | 0.878723 |
+-----------------------------------------------------------------------------+
| 4 5 2 5 | 8 25 1 1 | 38 109 | 12566 | 0.039237 |
| 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | -0.047440 |
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | -0.055915 |
| 5 5 3 1 | 1 21 1 2 | 39 49 | 31823 | -0.051038 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.196414
Printed all double excitations greater than 0.037703
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.8000 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9621 %
Double Excitation Contribution : 5.0379 %
||T1||/||T2|| : 4.3416
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 | 39 | | 0.959043 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 14 21 1 2 | 14 48 | 5466 | 0.053156 |
| 7 1 5 1 | 7 21 1 2 | 72 48 | 5524 | -0.051521 |
| 3 1 5 5 | 15 25 1 1 | 81 111 | 39057 | 0.045949 |
| 1 1 7 5 | 24 24 1 1 | 113 110 | 38973 | -0.088105 |
| 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | 0.055625 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.194897
Printed all double excitations greater than 0.044890
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 105212
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 89
Start vector guessed from diagonal
... selected element no. 90
Start vector guessed from diagonal
... selected element no. 39
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4282909164 11.6543886798
2 0.6891515003 18.7527662540
3 0.9261691637 25.2023449581
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.751830163195137
@@ 3 2 -198.490969579280659
@@ 3 3 -198.253951915850621
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6544 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0674 %
Double Excitation Contribution (+/-): 0.2907 % / 0.6419 %
||T1||/||T2|| : 10.3065
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 | 89 | | 0.837737 |
| 5 7 | 2 1 | 90 | | -0.520267 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | 0.025330 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.199065
Printed all double excitations greater than 0.019314
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.7528 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7311 %
Double Excitation Contribution (+/-): 0.4093 % / 0.8596 %
||T1||/||T2|| : 8.8210
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 | 89 | | 0.503292 |
| 5 7 | 2 1 | 90 | | 0.839512 |
+-----------------------------------------------------------------------------+
| 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | 0.025003 |
| 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | 0.024816 |
| 8 5 2 1 | 8 21 1 2 | 38 49 | (+) 31822 | 0.024048 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.198727
Printed all double excitations greater than 0.022529
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.2023 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2859 %
Double Excitation Contribution (+/-): 0.5762 % / 1.1379 %
||T1||/||T2|| : 7.5722
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 | 39 | | 0.950525 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 7 26 2 1 | 22 110 | (+) 12666 | 0.040262 |
| 1 1 7 5 | 24 24 1 1 | 113 110 | (-) 38973 | 0.043157 |
| 1 1 7 5 | 7 25 1 1 | 96 111 | (-) 39072 | -0.026318 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9527
Printed all single excitations greater than 0.198278
Printed all double excitations greater than 0.026185
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 50936
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no. 70
Start vector guessed from diagonal
... selected element no. 32
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8370567735 22.7774734686
2 0.8371011402 22.7786807482
3 1.0353794243 28.1741073190
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.343064306120624
@@ 4 2 -198.343019939412130
@@ 4 3 -198.144741655251295
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.7775 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5252 %
Double Excitation Contribution : 3.4748 %
||T1||/||T2|| : 5.2706
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 | 70 | | -0.687748 |
| 7 6 | 1 1 | 55 | | 0.688411 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | -0.038637 |
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | -0.038635 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | 0.038594 |
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | 0.038596 |
| 8 5 1 1 | 3 26 2 2 | 11 54 | 43303 | 0.041902 |
| 4 5 5 1 | 4 28 1 1 | 50 28 | 41158 | -0.041943 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.196495
Printed all double excitations greater than 0.037281
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.7787 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3368 %
Double Excitation Contribution : 3.6632 %
||T1||/||T2|| : 5.1282
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 | 70 | | 0.688159 |
| 7 6 | 1 1 | 55 | | 0.688381 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | -0.044002 |
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | -0.040897 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | -0.043989 |
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | -0.040885 |
| 8 5 1 1 | 3 26 2 2 | 11 54 | 43303 | -0.042074 |
| 4 5 5 1 | 4 28 1 1 | 50 28 | 41158 | -0.042088 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.196303
Printed all double excitations greater than 0.038279
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.1741 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9588 %
Double Excitation Contribution : 5.0412 %
||T1||/||T2|| : 4.3401
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 | 32 | | 0.684393 |
| 3 2 | 1 1 | 17 | | 0.684452 |
+-----------------------------------------------------------------------------+
| 7 1 2 5 | 8 7 1 1 | 24 93 | 46592 | -0.064184 |
| 3 2 6 6 | 15 5 1 1 | 69 118 | 48737 | -0.064178 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.194894
Printed all double excitations greater than 0.044905
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 101788
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no. 70
Start vector guessed from diagonal
... selected element no. 32
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8226017302 22.3841317324
2 0.8375740455 22.7915491566
3 1.0279033753 27.9706736748
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.357519349391680
@@ 4 2 -198.342547034089108
@@ 4 3 -198.152217704342576
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.3841 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8194 %
Double Excitation Contribution (+/-): 0.3746 % / 0.8060 %
||T1||/||T2|| : 9.1488
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 | 70 | | 0.691048 |
| 7 6 | 1 1 | 55 | | 0.691043 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 1 2 | 66 17 | (-) 1922 | 0.005071 |
| 7 1 5 2 | 1 1 1 1 | 66 31 | (-) 3546 | 0.004869 |
| 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 4474 | 0.006910 |
| 7 1 5 2 | 1 11 1 1 | 66 41 | (-) 4706 | 0.004772 |
| 3 6 1 5 | 2 1 2 1 | 17 66 | (-) 7557 | -0.005071 |
| 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 7571 | 0.006910 |
| 4 6 2 5 | 3 1 1 1 | 33 66 | (-) 7573 | 0.004771 |
| 1 6 3 5 | 20 1 1 1 | 58 66 | (-) 7598 | -0.004869 |
| 5 6 7 5 | 21 1 1 1 | 109 66 | (-) 7649 | -0.004921 |
| 7 5 5 6 | 1 1 1 1 | 66 81 | (-) 9346 | 0.004921 |
| 3 1 2 1 | 6 4 1 2 | 22 31 | (+) 15998 | -0.007568 |
| 8 1 5 1 | 2 2 1 2 | 48 29 | (+) 15856 | -0.006432 |
| 7 1 6 1 | 9 27 1 2 | 63 54 | (+) 17971 | -0.006432 |
| 6 1 7 1 | 11 5 1 2 | 80 32 | (+) 16140 | 0.006413 |
| 4 2 1 2 | 3 4 2 1 | 11 58 | (+) 18255 | 0.006413 |
| 2 2 3 2 | 6 2 1 1 | 37 56 | (+) 18113 | -0.007568 |
| 4 5 1 5 | 2 9 2 1 | 10 93 | (+) 21194 | 0.013201 |
| 4 5 1 5 | 2 9 2 1 | 10 93 | (-) 21194 | -0.014381 |
| 4 5 1 5 | 4 9 2 1 | 12 93 | (+) 21196 | -0.008072 |
| 4 5 1 5 | 4 9 2 1 | 12 93 | (-) 21196 | 0.007050 |
| 3 5 2 5 | 9 8 1 1 | 25 92 | (-) 21125 | 0.004744 |
| 3 5 2 5 | 9 9 1 1 | 25 93 | (+) 21209 | -0.005880 |
| 3 5 2 5 | 9 9 1 1 | 25 93 | (-) 21209 | 0.009893 |
| 3 5 2 5 | 11 9 1 1 | 27 93 | (+) 21211 | 0.004940 |
| 3 5 2 5 | 11 9 1 1 | 27 93 | (-) 21211 | -0.006000 |
| 8 5 5 5 | 6 8 1 1 | 52 92 | (+) 21152 | -0.008418 |
| 8 5 5 5 | 6 8 1 1 | 52 92 | (-) 21152 | 0.011163 |
| 8 5 5 5 | 7 8 1 1 | 53 92 | (+) 21153 | -0.007441 |
| 8 5 5 5 | 7 8 1 1 | 53 92 | (-) 21153 | 0.008897 |
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | 0.018082 |
| 8 5 5 5 | 8 9 1 1 | 54 93 | (-) 21238 | 0.008528 |
| 7 5 6 5 | 2 8 1 1 | 56 92 | (+) 21156 | 0.006233 |
| 7 5 6 5 | 2 8 1 1 | 56 92 | (-) 21156 | -0.007193 |
| 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | 0.016530 |
| 7 5 6 5 | 15 9 1 1 | 69 93 | (+) 21253 | -0.009211 |
| 7 5 6 5 | 15 9 1 1 | 69 93 | (-) 21253 | 0.007867 |
| 6 5 7 5 | 10 8 1 1 | 79 92 | (-) 21179 | -0.015521 |
| 6 5 7 5 | 11 8 1 1 | 80 92 | (+) 21180 | -0.008966 |
| 6 5 7 5 | 12 8 1 1 | 81 92 | (-) 21181 | 0.007694 |
| 4 6 1 6 | 2 6 1 1 | 2 118 | (+) 23286 | 0.006233 |
| 4 6 1 6 | 2 6 1 1 | 2 118 | (-) 23286 | -0.007193 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | 0.018082 |
| 4 6 1 6 | 7 7 2 1 | 15 119 | (-) 23383 | 0.008528 |
| 3 6 2 6 | 9 6 1 1 | 25 118 | (+) 23309 | 0.013201 |
| 3 6 2 6 | 9 6 1 1 | 25 118 | (-) 23309 | -0.014382 |
| 3 6 2 6 | 11 6 1 1 | 27 118 | (+) 23311 | -0.008073 |
| 3 6 2 6 | 11 6 1 1 | 27 118 | (-) 23311 | 0.007050 |
| 2 6 3 6 | 9 6 1 1 | 40 118 | (-) 23324 | -0.015521 |
| 2 6 3 6 | 10 6 1 1 | 41 118 | (+) 23325 | -0.008966 |
| 2 6 3 6 | 11 6 1 1 | 42 118 | (-) 23326 | 0.007694 |
| 7 6 6 6 | 1 5 1 1 | 55 117 | (-) 23255 | 0.004744 |
| 7 6 6 6 | 1 6 1 1 | 55 118 | (+) 23339 | -0.005880 |
| 7 6 6 6 | 1 6 1 1 | 55 118 | (-) 23339 | 0.009893 |
| 7 6 6 6 | 3 6 1 1 | 57 118 | (+) 23341 | 0.004940 |
| 7 6 6 6 | 3 6 1 1 | 57 118 | (-) 23341 | -0.006000 |
| 7 6 6 6 | 3 8 1 1 | 57 120 | (+) 23509 | 0.009211 |
| 6 6 7 6 | 13 5 1 1 | 82 117 | (+) 23282 | -0.008418 |
| 6 6 7 6 | 13 5 1 1 | 82 117 | (-) 23282 | 0.011163 |
| 6 6 7 6 | 14 5 1 1 | 83 117 | (+) 23283 | -0.007442 |
| 6 6 7 6 | 14 5 1 1 | 83 117 | (-) 23283 | 0.008897 |
| 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | 0.016531 |
| 6 6 7 6 | 15 6 1 1 | 84 118 | (-) 23368 | 0.007868 |
| 8 5 1 1 | 8 1 1 2 | 8 29 | (-) 41200 | 0.006566 |
| 8 5 1 1 | 2 26 2 2 | 10 54 | (+) 43302 | 0.007759 |
| 8 5 1 1 | 2 26 2 2 | 10 54 | (-) 43302 | -0.007062 |
| 8 5 1 1 | 3 26 2 2 | 11 54 | (+) 43303 | -0.019833 |
| 8 5 1 1 | 3 26 2 2 | 11 54 | (-) 43303 | 0.020597 |
| 8 5 1 1 | 6 26 2 2 | 14 54 | (+) 43306 | 0.005691 |
| 8 5 1 1 | 6 26 2 2 | 14 54 | (-) 43306 | -0.006637 |
| 8 5 1 1 | 3 27 2 2 | 11 55 | (-) 43387 | -0.009515 |
| 8 5 1 1 | 4 27 2 2 | 12 55 | (-) 43388 | -0.007708 |
| 8 5 1 1 | 5 27 2 2 | 13 55 | (-) 43389 | 0.006876 |
| 7 5 2 1 | 5 28 1 1 | 21 28 | (+) 41129 | -0.004725 |
| 7 5 2 1 | 5 28 1 1 | 21 28 | (-) 41129 | 0.007081 |
| 7 5 2 1 | 6 28 1 1 | 22 28 | (+) 41130 | 0.005421 |
| 7 5 2 1 | 6 28 1 1 | 22 28 | (-) 41130 | -0.007916 |
| 7 5 2 1 | 7 1 1 2 | 23 29 | (-) 41215 | 0.007620 |
| 7 5 2 1 | 10 27 1 2 | 26 55 | (-) 43402 | -0.011505 |
| 7 5 2 1 | 11 27 1 2 | 27 55 | (-) 43403 | -0.009006 |
| 7 5 2 1 | 12 27 1 2 | 28 55 | (-) 43404 | 0.008031 |
| 6 5 3 1 | 7 26 1 2 | 38 54 | (-) 43330 | 0.006566 |
| 4 5 5 1 | 3 28 1 1 | 49 28 | (+) 41157 | 0.007759 |
| 4 5 5 1 | 3 28 1 1 | 49 28 | (-) 41157 | -0.007062 |
| 4 5 5 1 | 4 28 1 1 | 50 28 | (+) 41158 | -0.019833 |
| 4 5 5 1 | 4 28 1 1 | 50 28 | (-) 41158 | 0.020598 |
| 4 5 5 1 | 7 28 1 1 | 53 28 | (+) 41161 | 0.005691 |
| 4 5 5 1 | 7 28 1 1 | 53 28 | (-) 41161 | -0.006637 |
| 4 5 5 1 | 4 1 1 2 | 50 29 | (-) 41242 | -0.011505 |
| 4 5 5 1 | 5 1 1 2 | 51 29 | (-) 41243 | -0.009006 |
| 4 5 5 1 | 6 1 1 2 | 52 29 | (-) 41244 | 0.008031 |
| 4 5 5 1 | 7 26 1 2 | 53 54 | (-) 43345 | 0.008165 |
| 4 5 5 1 | 8 26 1 2 | 54 54 | (-) 43346 | 0.004689 |
| 3 5 6 1 | 11 1 1 2 | 65 29 | (-) 41257 | -0.009515 |
| 3 5 6 1 | 12 1 1 2 | 66 29 | (-) 41258 | -0.007708 |
| 3 5 6 1 | 13 1 1 2 | 67 29 | (-) 41259 | 0.006876 |
| 3 5 6 1 | 12 25 1 2 | 66 53 | (+) 43274 | -0.004725 |
| 3 5 6 1 | 12 25 1 2 | 66 53 | (-) 43274 | 0.007081 |
| 3 5 6 1 | 13 25 1 2 | 67 53 | (+) 43275 | 0.005421 |
| 3 5 6 1 | 13 25 1 2 | 67 53 | (-) 43275 | -0.007917 |
| 3 5 6 1 | 14 26 1 2 | 68 54 | (-) 43360 | 0.007620 |
| 2 5 7 1 | 8 28 1 1 | 77 28 | (-) 41185 | 0.008165 |
| 2 5 7 1 | 9 28 1 1 | 78 28 | (-) 41186 | 0.004689 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.198816
Printed all double excitations greater than 0.004346
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.7915 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7065 %
Double Excitation Contribution (+/-): 0.4017 % / 0.8918 %
||T1||/||T2|| : 8.7356
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 | 70 | | -0.695970 |
| 7 6 | 1 1 | 55 | | 0.695971 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 1 2 | 66 17 | (-) 1922 | -0.005140 |
| 8 2 6 1 | 2 1 1 2 | 82 16 | (+) 1822 | 0.005183 |
| 7 1 5 2 | 1 1 1 1 | 66 31 | (-) 3546 | -0.004860 |
| 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 4474 | -0.007092 |
| 7 1 5 2 | 1 11 1 1 | 66 41 | (-) 4706 | -0.004860 |
| 3 6 1 5 | 2 1 2 1 | 17 66 | (-) 7557 | -0.005140 |
| 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 7571 | 0.007092 |
| 4 6 2 5 | 3 1 1 1 | 33 66 | (-) 7573 | 0.004860 |
| 1 6 3 5 | 20 1 1 1 | 58 66 | (-) 7598 | -0.004860 |
| 3 5 1 6 | 1 10 2 1 | 16 90 | (+) 10340 | -0.005183 |
| 8 5 6 6 | 2 9 1 1 | 82 89 | (-) 10290 | -0.005074 |
| 8 5 6 6 | 1 10 1 1 | 81 90 | (-) 10405 | -0.005074 |
| 3 1 2 1 | 6 4 1 2 | 22 31 | (+) 15998 | -0.007880 |
| 8 1 5 1 | 2 2 1 2 | 48 29 | (+) 15856 | -0.007710 |
| 7 1 6 1 | 9 27 1 2 | 63 54 | (+) 17971 | 0.007710 |
| 6 1 7 1 | 11 5 1 2 | 80 32 | (+) 16140 | 0.006975 |
| 4 2 1 2 | 3 4 2 1 | 11 58 | (+) 18255 | -0.006975 |
| 2 2 3 2 | 6 2 1 1 | 37 56 | (+) 18113 | 0.007880 |
| 4 5 1 5 | 2 9 2 1 | 10 93 | (+) 21194 | 0.013787 |
| 4 5 1 5 | 2 9 2 1 | 10 93 | (-) 21194 | -0.014800 |
| 4 5 1 5 | 4 9 2 1 | 12 93 | (+) 21196 | -0.008263 |
| 4 5 1 5 | 4 9 2 1 | 12 93 | (-) 21196 | 0.007103 |
| 3 5 2 5 | 9 8 1 1 | 25 92 | (-) 21125 | 0.004815 |
| 3 5 2 5 | 9 9 1 1 | 25 93 | (+) 21209 | -0.005975 |
| 3 5 2 5 | 9 9 1 1 | 25 93 | (-) 21209 | 0.010056 |
| 3 5 2 5 | 11 9 1 1 | 27 93 | (+) 21211 | 0.005016 |
| 3 5 2 5 | 11 9 1 1 | 27 93 | (-) 21211 | -0.006092 |
| 8 5 5 5 | 6 8 1 1 | 52 92 | (+) 21152 | -0.008578 |
| 8 5 5 5 | 6 8 1 1 | 52 92 | (-) 21152 | 0.011370 |
| 8 5 5 5 | 7 8 1 1 | 53 92 | (+) 21153 | -0.007575 |
| 8 5 5 5 | 7 8 1 1 | 53 92 | (-) 21153 | 0.009055 |
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | 0.021110 |
| 8 5 5 5 | 8 9 1 1 | 54 93 | (-) 21238 | 0.008742 |
| 7 5 6 5 | 2 8 1 1 | 56 92 | (+) 21156 | 0.006325 |
| 7 5 6 5 | 2 8 1 1 | 56 92 | (-) 21156 | -0.007294 |
| 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | 0.017966 |
| 7 5 6 5 | 15 9 1 1 | 69 93 | (+) 21253 | -0.009961 |
| 7 5 6 5 | 15 9 1 1 | 69 93 | (-) 21253 | 0.007672 |
| 6 5 7 5 | 10 8 1 1 | 79 92 | (-) 21179 | -0.016126 |
| 6 5 7 5 | 11 8 1 1 | 80 92 | (+) 21180 | -0.009261 |
| 6 5 7 5 | 12 8 1 1 | 81 92 | (-) 21181 | 0.007821 |
| 4 6 1 6 | 2 6 1 1 | 2 118 | (+) 23286 | -0.006325 |
| 4 6 1 6 | 2 6 1 1 | 2 118 | (-) 23286 | 0.007294 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | -0.021110 |
| 4 6 1 6 | 7 7 2 1 | 15 119 | (-) 23383 | -0.008742 |
| 3 6 2 6 | 9 6 1 1 | 25 118 | (+) 23309 | -0.013787 |
| 3 6 2 6 | 9 6 1 1 | 25 118 | (-) 23309 | 0.014800 |
| 3 6 2 6 | 11 6 1 1 | 27 118 | (+) 23311 | 0.008263 |
| 3 6 2 6 | 11 6 1 1 | 27 118 | (-) 23311 | -0.007103 |
| 2 6 3 6 | 9 6 1 1 | 40 118 | (-) 23324 | 0.016126 |
| 2 6 3 6 | 10 6 1 1 | 41 118 | (+) 23325 | 0.009261 |
| 2 6 3 6 | 11 6 1 1 | 42 118 | (-) 23326 | -0.007821 |
| 7 6 6 6 | 1 5 1 1 | 55 117 | (-) 23255 | -0.004815 |
| 7 6 6 6 | 1 6 1 1 | 55 118 | (+) 23339 | 0.005975 |
| 7 6 6 6 | 1 6 1 1 | 55 118 | (-) 23339 | -0.010056 |
| 7 6 6 6 | 3 6 1 1 | 57 118 | (+) 23341 | -0.005016 |
| 7 6 6 6 | 3 6 1 1 | 57 118 | (-) 23341 | 0.006092 |
| 7 6 6 6 | 3 8 1 1 | 57 120 | (+) 23509 | -0.009961 |
| 6 6 7 6 | 13 5 1 1 | 82 117 | (+) 23282 | 0.008578 |
| 6 6 7 6 | 13 5 1 1 | 82 117 | (-) 23282 | -0.011371 |
| 6 6 7 6 | 14 5 1 1 | 83 117 | (+) 23283 | 0.007575 |
| 6 6 7 6 | 14 5 1 1 | 83 117 | (-) 23283 | -0.009055 |
| 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | -0.017966 |
| 6 6 7 6 | 15 6 1 1 | 84 118 | (-) 23368 | -0.007672 |
| 8 5 1 1 | 8 1 1 2 | 8 29 | (-) 41200 | 0.006742 |
| 8 5 1 1 | 2 26 2 2 | 10 54 | (+) 43302 | -0.008065 |
| 8 5 1 1 | 2 26 2 2 | 10 54 | (-) 43302 | 0.007387 |
| 8 5 1 1 | 3 26 2 2 | 11 54 | (+) 43303 | 0.020453 |
| 8 5 1 1 | 3 26 2 2 | 11 54 | (-) 43303 | -0.021218 |
| 8 5 1 1 | 6 26 2 2 | 14 54 | (+) 43306 | -0.005805 |
| 8 5 1 1 | 6 26 2 2 | 14 54 | (-) 43306 | 0.006770 |
| 8 5 1 1 | 3 27 2 2 | 11 55 | (-) 43387 | 0.010104 |
| 8 5 1 1 | 4 27 2 2 | 12 55 | (-) 43388 | 0.007807 |
| 8 5 1 1 | 5 27 2 2 | 13 55 | (-) 43389 | -0.006745 |
| 7 5 2 1 | 5 28 1 1 | 21 28 | (+) 41129 | -0.004848 |
| 7 5 2 1 | 5 28 1 1 | 21 28 | (-) 41129 | 0.007250 |
| 7 5 2 1 | 6 28 1 1 | 22 28 | (+) 41130 | 0.005570 |
| 7 5 2 1 | 6 28 1 1 | 22 28 | (-) 41130 | -0.008116 |
| 7 5 2 1 | 7 1 1 2 | 23 29 | (-) 41215 | 0.007796 |
| 7 5 2 1 | 10 27 1 2 | 26 55 | (-) 43402 | 0.012069 |
| 7 5 2 1 | 11 27 1 2 | 27 55 | (-) 43403 | 0.009294 |
| 7 5 2 1 | 12 27 1 2 | 28 55 | (-) 43404 | -0.008224 |
| 6 5 3 1 | 7 26 1 2 | 38 54 | (-) 43330 | -0.006742 |
| 4 5 5 1 | 3 28 1 1 | 49 28 | (+) 41157 | 0.008065 |
| 4 5 5 1 | 3 28 1 1 | 49 28 | (-) 41157 | -0.007387 |
| 4 5 5 1 | 4 28 1 1 | 50 28 | (+) 41158 | -0.020453 |
| 4 5 5 1 | 4 28 1 1 | 50 28 | (-) 41158 | 0.021218 |
| 4 5 5 1 | 7 28 1 1 | 53 28 | (+) 41161 | 0.005805 |
| 4 5 5 1 | 7 28 1 1 | 53 28 | (-) 41161 | -0.006770 |
| 4 5 5 1 | 4 1 1 2 | 50 29 | (-) 41242 | -0.012069 |
| 4 5 5 1 | 5 1 1 2 | 51 29 | (-) 41243 | -0.009294 |
| 4 5 5 1 | 6 1 1 2 | 52 29 | (-) 41244 | 0.008224 |
| 4 5 5 1 | 7 26 1 2 | 53 54 | (-) 43345 | -0.010003 |
| 4 5 5 1 | 8 26 1 2 | 54 54 | (-) 43346 | -0.004827 |
| 3 5 6 1 | 11 1 1 2 | 65 29 | (-) 41257 | -0.010104 |
| 3 5 6 1 | 12 1 1 2 | 66 29 | (-) 41258 | -0.007807 |
| 3 5 6 1 | 13 1 1 2 | 67 29 | (-) 41259 | 0.006745 |
| 3 5 6 1 | 12 25 1 2 | 66 53 | (+) 43274 | 0.004848 |
| 3 5 6 1 | 12 25 1 2 | 66 53 | (-) 43274 | -0.007250 |
| 3 5 6 1 | 13 25 1 2 | 67 53 | (+) 43275 | -0.005570 |
| 3 5 6 1 | 13 25 1 2 | 67 53 | (-) 43275 | 0.008116 |
| 3 5 6 1 | 14 26 1 2 | 68 54 | (-) 43360 | -0.007796 |
| 2 5 7 1 | 8 28 1 1 | 77 28 | (-) 41185 | 0.010003 |
| 2 5 7 1 | 9 28 1 1 | 78 28 | (-) 41186 | 0.004827 |
| 7 1 2 5 | 7 7 1 1 | 23 93 | (-) 46591 | -0.004589 |
| 7 1 2 5 | 8 7 1 1 | 24 93 | (-) 46592 | 0.004658 |
| 3 2 6 6 | 14 5 1 1 | 68 118 | (-) 48736 | 0.004589 |
| 3 2 6 6 | 15 5 1 1 | 69 118 | (-) 48737 | -0.004658 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.198702
Printed all double excitations greater than 0.004549
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.9707 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1644 %
Double Excitation Contribution (+/-): 0.6135 % / 1.2221 %
||T1||/||T2|| : 7.3129
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 | 32 | | 0.690658 |
| 3 2 | 1 1 | 17 | | 0.690808 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 2 1 1 2 | 82 16 | (+) 1822 | 0.030713 |
| 3 5 1 6 | 1 10 2 1 | 16 90 | (+) 10340 | 0.030703 |
| 7 1 2 5 | 8 7 1 1 | 24 93 | (-) 46592 | 0.032633 |
| 3 2 6 6 | 15 5 1 1 | 69 118 | (-) 48737 | 0.032623 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.198156
Printed all double excitations greater than 0.027097
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54417
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.114
Start vector guessed from diagonal
... selected element no.129
Start vector guessed from diagonal
... selected element no. 29
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6774440604 18.4341906096
2 0.6957581164 18.9325414232
3 0.8920686987 24.2744241022
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.502677019150440
@@ 5 2 -198.484362963175073
@@ 5 3 -198.288052380889269
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.4342 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4530 %
Double Excitation Contribution : 3.5470 %
||T1||/||T2|| : 5.2147
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 | 114 | | 0.692326 |
| 3 7 | 1 1 | 129 | | -0.692326 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 26 3 1 2 | 26 30 | 4173 | -0.042877 |
| 5 1 1 1 | 13 3 2 2 | 41 30 | 4188 | 0.042877 |
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | 0.058144 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.038988 |
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.058144 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.038988 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.196421
Printed all double excitations greater than 0.037667
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.9325 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0512 %
Double Excitation Contribution : 3.9488 %
||T1||/||T2|| : 4.9320
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 | 114 | | 0.675116 |
| 3 7 | 1 1 | 129 | | 0.675116 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 26 3 1 2 | 26 30 | 4173 | -0.045507 |
| 5 1 1 1 | 13 3 2 2 | 41 30 | 4188 | -0.045507 |
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | 0.057852 |
| 1 6 5 6 | 14 1 1 1 | 100 113 | 16116 | 0.047116 |
| 6 7 2 7 | 14 1 1 1 | 70 128 | 18231 | 0.047116 |
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | 0.057852 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.196011
Printed all double excitations greater than 0.039743
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.2744 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6320 %
Double Excitation Contribution : 3.3680 %
||T1||/||T2|| : 5.3564
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 29 | | 0.936209 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 28 3 2 2 | 56 30 | 4203 | -0.073098 |
| 3 1 7 1 | 15 1 1 2 | 143 28 | 4004 | -0.045837 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9402
Printed all single excitations greater than 0.196603
Printed all double excitations greater than 0.036704
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108691
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.114
Start vector guessed from diagonal
... selected element no.129
Start vector guessed from diagonal
... selected element no. 29
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6459491641 17.5771708839
2 0.6661716944 18.1274539267
3 0.7865302998 21.4025781795
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.534171915517931
@@ 5 2 -198.513949385176943
@@ 5 3 -198.393590779839798
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.5772 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9018 %
Double Excitation Contribution (+/-): 0.4258 % / 0.6724 %
||T1||/||T2|| : 9.4898
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 | 114 | | 0.694560 |
| 3 7 | 1 1 | 129 | | 0.694560 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | -0.007058 |
| 5 1 1 1 | 26 2 2 1 | 54 2 | (-) 197 | 0.008024 |
| 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 4031 | 0.007940 |
| 5 1 1 1 | 14 2 2 2 | 42 29 | (-) 4046 | 0.007940 |
| 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | -0.020638 |
| 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | -0.020638 |
| 5 1 1 1 | 23 6 1 2 | 23 33 | (-) 4599 | 0.006773 |
| 5 1 1 1 | 10 6 2 2 | 38 33 | (-) 4614 | 0.006773 |
| 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | -0.007058 |
| 6 1 2 1 | 13 2 1 1 | 69 2 | (-) 212 | 0.008024 |
| 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | -0.004936 |
| 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | -0.005036 |
| 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | -0.004936 |
| 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | -0.005036 |
| 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 8022 | -0.006464 |
| 3 2 7 2 | 14 2 1 1 | 142 56 | (-) 8007 | -0.007924 |
| 3 2 7 2 | 13 3 1 1 | 141 57 | (-) 8149 | -0.004755 |
| 2 3 6 3 | 14 2 1 1 | 127 71 | (+) 10137 | -0.007368 |
| 2 3 6 3 | 14 2 1 1 | 127 71 | (-) 10137 | -0.006464 |
| 3 3 7 3 | 14 2 1 1 | 142 71 | (-) 10152 | -0.007924 |
| 3 3 7 3 | 13 3 1 1 | 141 72 | (-) 10294 | -0.004755 |
| 1 5 5 5 | 26 2 1 1 | 112 86 | (-) 12267 | -0.006713 |
| 2 5 6 5 | 14 2 1 1 | 127 86 | (-) 12282 | -0.006713 |
| 5 6 1 6 | 3 1 2 1 | 31 113 | (-) 16047 | 0.004382 |
| 5 6 1 6 | 1 2 1 1 | 1 114 | (-) 16160 | 0.009426 |
| 5 6 1 6 | 2 2 1 1 | 2 114 | (-) 16161 | 0.004483 |
| 5 6 1 6 | 15 2 1 1 | 15 114 | (+) 16174 | -0.013227 |
| 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | 0.016234 |
| 5 6 1 6 | 16 2 1 1 | 16 114 | (+) 16175 | -0.004991 |
| 5 6 1 6 | 16 2 1 1 | 16 114 | (-) 16175 | 0.008103 |
| 6 6 2 6 | 2 1 1 1 | 58 113 | (+) 16074 | -0.007927 |
| 6 6 2 6 | 2 1 1 1 | 58 113 | (-) 16074 | 0.010041 |
| 6 6 2 6 | 3 1 1 1 | 59 113 | (+) 16075 | -0.006695 |
| 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | 0.007234 |
| 6 6 2 6 | 6 1 1 1 | 62 113 | (+) 16078 | 0.005233 |
| 6 6 2 6 | 6 1 1 1 | 62 113 | (-) 16078 | -0.006320 |
| 7 6 3 6 | 14 1 1 1 | 85 113 | (-) 16101 | -0.004857 |
| 7 6 3 6 | 13 2 1 1 | 84 114 | (+) 16243 | 0.007433 |
| 7 6 3 6 | 13 2 1 1 | 84 114 | (-) 16243 | 0.009065 |
| 7 6 3 6 | 12 3 1 1 | 83 115 | (-) 16385 | -0.010044 |
| 1 6 5 6 | 1 1 1 1 | 87 113 | (-) 16103 | 0.007830 |
| 1 6 5 6 | 16 1 1 1 | 102 113 | (-) 16118 | 0.006578 |
| 1 6 5 6 | 13 2 1 1 | 99 114 | (-) 16258 | 0.008027 |
| 1 6 5 6 | 12 3 1 1 | 98 115 | (-) 16400 | -0.008658 |
| 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | 0.007823 |
| 2 6 6 6 | 4 1 1 1 | 117 113 | (-) 16133 | -0.005561 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | 0.018999 |
| 5 7 1 7 | 16 1 1 1 | 16 128 | (-) 18177 | 0.004382 |
| 5 7 1 7 | 15 1 2 1 | 43 128 | (+) 18204 | -0.007927 |
| 5 7 1 7 | 15 1 2 1 | 43 128 | (-) 18204 | 0.010041 |
| 5 7 1 7 | 16 1 2 1 | 44 128 | (+) 18205 | -0.006695 |
| 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | 0.007234 |
| 5 7 1 7 | 19 1 2 1 | 47 128 | (+) 18208 | 0.005233 |
| 5 7 1 7 | 19 1 2 1 | 47 128 | (-) 18208 | -0.006320 |
| 5 7 1 7 | 1 2 1 1 | 1 129 | (-) 18305 | 0.009426 |
| 5 7 1 7 | 2 2 1 1 | 2 129 | (-) 18306 | 0.004483 |
| 6 7 2 7 | 14 1 1 1 | 70 128 | (+) 18231 | 0.020452 |
| 6 7 2 7 | 13 2 1 1 | 69 129 | (+) 18373 | 0.007425 |
| 6 7 2 7 | 13 2 1 1 | 69 129 | (-) 18373 | 0.008027 |
| 6 7 2 7 | 12 3 1 1 | 68 130 | (+) 18515 | -0.004261 |
| 6 7 2 7 | 12 3 1 1 | 68 130 | (-) 18515 | -0.008658 |
| 7 7 3 7 | 1 1 1 1 | 72 128 | (+) 18233 | -0.006621 |
| 7 7 3 7 | 1 1 1 1 | 72 128 | (-) 18233 | 0.006578 |
| 7 7 3 7 | 14 1 1 1 | 85 128 | (-) 18246 | -0.004857 |
| 7 7 3 7 | 13 2 1 1 | 84 129 | (+) 18388 | 0.007433 |
| 7 7 3 7 | 13 2 1 1 | 84 129 | (-) 18388 | 0.009065 |
| 7 7 3 7 | 12 3 1 1 | 83 130 | (-) 18530 | -0.010044 |
| 1 7 5 7 | 1 1 1 1 | 87 128 | (-) 18248 | 0.007830 |
| 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | 0.007823 |
| 1 7 5 7 | 16 1 1 1 | 102 128 | (-) 18263 | -0.005561 |
| 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | 0.016234 |
| 3 7 7 7 | 1 1 1 1 | 129 128 | (-) 18290 | 0.008103 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | 0.018999 |
| 6 1 1 2 | 1 1 1 1 | 1 31 | (+) 23787 | 0.004825 |
| 6 1 1 2 | 1 1 2 1 | 16 31 | (+) 23802 | -0.007409 |
| 6 1 1 2 | 1 2 1 1 | 1 32 | (+) 23903 | -0.005533 |
| 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | 0.020321 |
| 6 1 1 2 | 1 5 2 1 | 16 35 | (+) 24266 | -0.005622 |
| 6 6 1 5 | 2 2 2 1 | 17 67 | (-) 27979 | -0.004842 |
| 5 6 2 5 | 1 2 1 1 | 31 67 | (+) 27993 | 0.007461 |
| 5 6 2 5 | 3 2 1 1 | 33 67 | (-) 27995 | 0.004487 |
| 5 6 2 5 | 28 2 1 1 | 58 67 | (-) 28020 | -0.004487 |
| 2 6 5 5 | 15 2 1 1 | 81 67 | (+) 28043 | 0.004926 |
| 1 6 6 5 | 2 2 1 1 | 83 67 | (+) 28045 | -0.004783 |
| 1 6 6 5 | 3 2 1 1 | 84 67 | (-) 28046 | 0.004518 |
| 4 6 7 5 | 1 2 1 1 | 109 67 | (-) 28071 | -0.004518 |
| 7 1 1 3 | 1 1 1 1 | 1 39 | (+) 38171 | 0.004825 |
| 7 1 1 3 | 1 1 2 1 | 16 39 | (+) 38186 | -0.007409 |
| 7 1 1 3 | 1 2 1 1 | 1 40 | (+) 38287 | -0.005533 |
| 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | 0.020321 |
| 7 1 1 3 | 1 5 2 1 | 16 43 | (+) 38650 | -0.005622 |
| 7 7 1 5 | 2 2 2 1 | 17 67 | (-) 41435 | -0.004842 |
| 8 7 2 5 | 1 2 1 1 | 31 67 | (-) 41449 | -0.004487 |
| 5 7 3 5 | 1 2 1 1 | 39 67 | (+) 41457 | 0.007461 |
| 5 7 3 5 | 3 2 1 1 | 41 67 | (-) 41459 | -0.004487 |
| 3 7 5 5 | 15 2 1 1 | 81 67 | (-) 41499 | -0.004518 |
| 4 7 6 5 | 8 2 1 1 | 89 67 | (+) 41507 | 0.004926 |
| 1 7 7 5 | 2 2 1 1 | 91 67 | (+) 41509 | -0.004783 |
| 1 7 7 5 | 3 2 1 1 | 92 67 | (-) 41510 | -0.004518 |
| 7 2 2 3 | 1 1 1 1 | 17 32 | (+) 49839 | 0.007368 |
| 6 7 3 6 | 1 1 1 1 | 32 55 | (+) 51786 | -0.020452 |
| 6 7 3 6 | 2 1 1 1 | 33 55 | (+) 51787 | -0.007425 |
| 6 7 3 6 | 3 1 1 1 | 34 55 | (+) 51788 | 0.004261 |
| 6 7 3 6 | 1 3 1 1 | 32 57 | (+) 51954 | 0.006621 |
| 2 7 7 6 | 1 1 1 1 | 70 55 | (+) 51824 | 0.013227 |
| 2 7 7 6 | 2 1 1 1 | 71 55 | (+) 51825 | 0.004991 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.198899
Printed all double excitations greater than 0.004192
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.1275 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7871 %
Double Excitation Contribution (+/-): 0.3958 % / 0.8171 %
||T1||/||T2|| : 9.0248
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 | 114 | | -0.699223 |
| 3 7 | 1 1 | 129 | | 0.699223 |
+-----------------------------------------------------------------------------+
| 1 6 5 6 | 14 1 1 1 | 100 113 | (-) 16116 | 0.023638 |
| 6 7 2 7 | 14 1 1 1 | 70 128 | (-) 18231 | -0.023638 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.198783
Printed all double excitations greater than 0.022026
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.4026 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2505 %
Double Excitation Contribution (+/-): 0.2437 % / 0.5059 %
||T1||/||T2|| : 11.5072
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 29 | | 0.814544 |
| 5 1 | 2 2 | 30 | | -0.557724 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | -0.017835 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.199249
Printed all double excitations greater than 0.017315
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 52664
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 82
Start vector guessed from diagonal
... selected element no. 83
Start vector guessed from diagonal
... selected element no. 31
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5835782160 15.8799710509
2 0.7570939771 20.6015750952
3 0.8353692561 22.7315537853
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.596542863644032
@@ 6 2 -198.423027102449851
@@ 6 3 -198.344751823484813
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.8800 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3285 %
Double Excitation Contribution : 3.6715 %
||T1||/||T2|| : 5.1222
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 | 82 | | 0.966966 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 20 9 1 2 | 106 24 | 3395 | -0.059083 |
| 2 5 6 6 | 13 12 1 1 | 126 92 | 13139 | 0.043206 |
| 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.056607 |
| 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | -0.046268 |
| 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | 0.045493 |
| 1 5 6 5 | 7 16 1 1 | 88 100 | 28160 | 0.039755 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.196294
Printed all double excitations greater than 0.038322
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.6016 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1507 %
Double Excitation Contribution : 3.8493 %
||T1||/||T2|| : 4.9979
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 | 83 | | 0.950237 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 21 9 1 2 | 107 24 | 3396 | -0.057403 |
| 5 5 2 5 | 11 18 1 1 | 41 102 | 28345 | -0.058821 |
| 5 5 2 5 | 26 18 1 1 | 56 102 | 28360 | -0.050011 |
| 1 5 6 5 | 18 17 1 1 | 99 101 | 28287 | 0.045536 |
| 4 5 7 5 | 6 17 1 1 | 114 101 | 28302 | 0.040068 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9570
Printed all single excitations greater than 0.196113
Printed all double excitations greater than 0.039239
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.7316 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9317 %
Double Excitation Contribution : 4.0683 %
||T1||/||T2|| : 4.8560
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 | 31 | | 0.847609 |
| 5 2 | 2 1 | 32 | | -0.446604 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 13 10 1 2 | 13 25 | 3445 | -0.078638 |
| 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | 0.046256 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.195889
Printed all double excitations greater than 0.040340
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 105212
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 82
Start vector guessed from diagonal
... selected element no. 83
Start vector guessed from diagonal
... selected element no. 31
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5706050395 15.5269529611
2 0.7535076023 20.5039848722
3 0.7907238603 21.5166907670
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.609516040127659
@@ 6 2 -198.426613477264397
@@ 6 3 -198.389397219283978
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.5270 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7598 %
Double Excitation Contribution (+/-): 0.4148 % / 0.8254 %
||T1||/||T2|| : 8.9236
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 | 82 | | 0.979804 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 20 9 1 2 | 106 24 | (-) 3395 | -0.029443 |
| 6 1 1 1 | 7 12 2 2 | 22 39 | (+) 21018 | 0.028296 |
| 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | 0.025317 |
| 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | 0.023196 |
| 2 5 5 5 | 7 16 1 1 | 73 100 | (-) 28145 | -0.022450 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.198756
Printed all double excitations greater than 0.022273
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.5040 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6962 %
Double Excitation Contribution (+/-): 0.4081 % / 0.8957 %
||T1||/||T2|| : 8.7005
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 | 83 | | 0.942473 |
| 5 2 | 1 1 | 31 | | 0.278660 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 21 9 1 2 | 107 24 | (-) 3396 | -0.028372 |
| 6 1 1 1 | 8 12 2 2 | 23 39 | (+) 21019 | 0.025707 |
| 5 5 2 5 | 11 18 1 1 | 41 102 | (-) 28345 | 0.027444 |
| 5 5 2 5 | 26 18 1 1 | 56 102 | (-) 28360 | 0.024637 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.198692
Printed all double excitations greater than 0.022837
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.5167 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7251 %
Double Excitation Contribution (+/-): 0.3998 % / 0.8751 %
||T1||/||T2|| : 8.7997
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 | 83 | | -0.259929 |
| 5 2 | 1 1 | 31 | | 0.785619 |
| 5 2 | 2 1 | 32 | | -0.527495 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 13 9 2 2 | 41 24 | (+) 3330 | 0.028823 |
| 5 2 1 1 | 13 10 1 2 | 13 25 | (-) 3445 | -0.036323 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.198721
Printed all double excitations greater than 0.022583
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 52664
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 90
Start vector guessed from diagonal
... selected element no. 91
Start vector guessed from diagonal
... selected element no. 39
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5835782160 15.8799710509
2 0.7570939771 20.6015750952
3 0.8353692561 22.7315537853
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.596542863644032
@@ 7 2 -198.423027102449851
@@ 7 3 -198.344751823484813
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.8800 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3285 %
Double Excitation Contribution : 3.6715 %
||T1||/||T2|| : 5.1222
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 | 90 | | 0.966966 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 1 9 1 2 | 114 24 | 3403 | -0.059083 |
| 5 5 1 7 | 15 17 1 1 | 15 105 | 14887 | 0.043206 |
| 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.056607 |
| 5 5 3 5 | 11 26 1 1 | 49 110 | 39025 | 0.039755 |
| 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | 0.045493 |
| 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | -0.046268 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.196294
Printed all double excitations greater than 0.038322
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.6016 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1507 %
Double Excitation Contribution : 3.8493 %
||T1||/||T2|| : 4.9979
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 | 91 | | 0.950237 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 2 9 1 2 | 115 24 | 3404 | -0.057403 |
| 7 5 1 5 | 2 28 2 1 | 17 112 | 39225 | -0.050011 |
| 8 5 2 5 | 2 28 1 1 | 32 112 | 39240 | -0.058821 |
| 3 5 5 5 | 9 27 1 1 | 75 111 | 39167 | 0.040068 |
| 1 5 7 5 | 1 27 1 1 | 90 111 | 39182 | 0.045536 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9570
Printed all single excitations greater than 0.196113
Printed all double excitations greater than 0.039239
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.7316 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9317 %
Double Excitation Contribution : 4.0683 %
||T1||/||T2|| : 4.8560
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 | 39 | | 0.847609 |
| 5 3 | 2 1 | 40 | | -0.446604 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 21 10 1 2 | 21 25 | 3453 | -0.078638 |
| 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | 0.046256 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.195889
Printed all double excitations greater than 0.040340
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 105212
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 90
Start vector guessed from diagonal
... selected element no. 91
Start vector guessed from diagonal
... selected element no. 39
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5706050395 15.5269529611
2 0.7535076023 20.5039848722
3 0.7907238603 21.5166907670
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.609516040127687
@@ 7 2 -198.426613477264397
@@ 7 3 -198.389397219283950
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.5270 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7598 %
Double Excitation Contribution (+/-): 0.4148 % / 0.8254 %
||T1||/||T2|| : 8.9236
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 | 90 | | 0.979804 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 1 9 1 2 | 114 24 | (-) 3403 | -0.029443 |
| 1 1 7 1 | 25 21 1 2 | 114 48 | (+) 31898 | 0.028296 |
| 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | 0.025317 |
| 5 5 3 5 | 26 26 1 1 | 64 110 | (-) 39040 | -0.022450 |
| 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | 0.023196 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.198756
Printed all double excitations greater than 0.022273
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.5040 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6962 %
Double Excitation Contribution (+/-): 0.4081 % / 0.8957 %
||T1||/||T2|| : 8.7005
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 | 91 | | 0.942473 |
| 5 3 | 1 1 | 39 | | 0.278660 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 2 9 1 2 | 115 24 | (-) 3404 | -0.028372 |
| 1 1 7 1 | 26 21 1 2 | 115 48 | (+) 31899 | 0.025707 |
| 7 5 1 5 | 2 28 2 1 | 17 112 | (-) 39225 | 0.024637 |
| 8 5 2 5 | 2 28 1 1 | 32 112 | (-) 39240 | 0.027444 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.198692
Printed all double excitations greater than 0.022837
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.5167 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7251 %
Double Excitation Contribution (+/-): 0.3998 % / 0.8751 %
||T1||/||T2|| : 8.7997
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 | 91 | | -0.259929 |
| 5 3 | 1 1 | 39 | | 0.785619 |
| 5 3 | 2 1 | 40 | | -0.527495 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 21 9 2 2 | 49 24 | (+) 3338 | 0.028823 |
| 5 3 1 1 | 21 10 1 2 | 21 25 | (-) 3453 | -0.036323 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.198721
Printed all double excitations greater than 0.022583
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 50936
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 70
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no. 17
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6774435983 18.4341780348
2 0.6804211073 18.5152001750
3 1.1957060100 32.5368156399
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.502677481264328
@@ 8 2 -198.499699972309799
@@ 8 3 -197.984415069609810
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.4342 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4530 %
Double Excitation Contribution : 3.5470 %
||T1||/||T2|| : 5.2147
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 | 70 | | 0.692332 |
| 3 6 | 1 1 | 55 | | 0.692320 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 22 2 1 1 | 22 18 | 2453 | -0.042878 |
| 5 3 1 2 | 9 2 2 1 | 37 18 | 2468 | -0.042879 |
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.038249 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | -0.038250 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.196421
Printed all double excitations greater than 0.037667
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.5152 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5655 %
Double Excitation Contribution : 3.4345 %
||T1||/||T2|| : 5.3025
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 | 70 | | 0.692556 |
| 3 6 | 1 1 | 55 | | -0.692552 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 22 2 1 1 | 22 18 | 2453 | 0.042901 |
| 5 3 1 2 | 9 2 2 1 | 37 18 | 2468 | -0.042901 |
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | 0.038036 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | -0.038036 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.196536
Printed all double excitations greater than 0.037065
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.5368 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8773 %
Double Excitation Contribution : 5.1227 %
||T1||/||T2|| : 4.3036
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 | 32 | | 0.686775 |
| 7 2 | 1 1 | 17 | | 0.686861 |
+-----------------------------------------------------------------------------+
| 6 3 2 2 | 4 2 1 1 | 60 18 | 2491 | -0.063788 |
| 7 3 3 2 | 4 2 1 1 | 75 18 | 2506 | -0.063778 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.194810
Printed all double excitations greater than 0.045267
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 101788
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 70
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no. 17
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6661724067 18.1274733082
2 0.6811650830 18.5354447829
3 1.1887031405 32.3462578676
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.513948672920321
@@ 8 2 -198.498955996636226
@@ 8 3 -197.991417939100245
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.1275 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7871 %
Double Excitation Contribution (+/-): 0.3958 % / 0.8171 %
||T1||/||T2|| : 9.0249
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 | 70 | | 0.699205 |
| 3 6 | 1 1 | 55 | | 0.699241 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 17 1 1 1 | 17 1 | (-) 17 | -0.007294 |
| 5 4 1 1 | 4 1 2 1 | 32 1 | (-) 32 | -0.007293 |
| 1 4 5 1 | 15 1 1 1 | 101 1 | (-) 101 | 0.008187 |
| 2 4 6 1 | 3 1 1 1 | 116 1 | (-) 116 | 0.008187 |
| 5 3 1 2 | 22 2 1 1 | 22 18 | (-) 2453 | -0.021392 |
| 5 3 1 2 | 9 2 2 1 | 37 18 | (-) 2468 | -0.021390 |
| 5 3 1 2 | 3 4 1 1 | 3 20 | (-) 2720 | 0.006785 |
| 6 3 2 2 | 4 2 1 1 | 60 18 | (+) 2491 | -0.005656 |
| 6 3 2 2 | 4 2 1 1 | 60 18 | (-) 2491 | -0.005338 |
| 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | 0.007560 |
| 7 3 3 2 | 4 2 1 1 | 75 18 | (+) 2506 | -0.005656 |
| 7 3 3 2 | 4 2 1 1 | 75 18 | (-) 2506 | -0.005337 |
| 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.007559 |
| 3 3 7 2 | 3 3 1 1 | 131 19 | (-) 2705 | 0.006786 |
| 5 2 1 3 | 2 3 1 1 | 2 34 | (-) 4721 | -0.009102 |
| 5 2 1 3 | 17 3 1 1 | 17 34 | (-) 4736 | -0.007468 |
| 7 2 3 3 | 15 3 1 1 | 86 34 | (-) 4805 | -0.004781 |
| 7 2 3 3 | 3 12 1 1 | 74 43 | (-) 6080 | -0.004781 |
| 2 2 6 3 | 5 11 1 1 | 118 42 | (+) 5981 | -0.006047 |
| 2 2 6 3 | 5 11 1 1 | 118 42 | (-) 5981 | -0.007469 |
| 3 2 7 3 | 5 11 1 1 | 133 42 | (-) 5996 | -0.009102 |
| 1 8 5 5 | 5 5 1 1 | 91 51 | (-) 7241 | -0.007806 |
| 1 8 5 5 | 20 5 1 1 | 106 51 | (-) 7256 | -0.007805 |
| 5 7 1 6 | 12 14 1 1 | 12 68 | (-) 9593 | 0.009294 |
| 5 7 1 6 | 27 14 1 1 | 27 68 | (+) 9608 | 0.007744 |
| 5 7 1 6 | 27 14 1 1 | 27 68 | (-) 9608 | 0.008045 |
| 6 7 2 6 | 15 13 1 1 | 71 67 | (-) 9509 | 0.010361 |
| 7 7 3 6 | 15 13 1 1 | 86 67 | (-) 9524 | 0.008318 |
| 1 7 5 6 | 10 14 1 1 | 96 68 | (-) 9677 | -0.008225 |
| 1 7 5 6 | 25 14 1 1 | 111 68 | (+) 9692 | -0.005917 |
| 1 7 5 6 | 25 14 1 1 | 111 68 | (-) 9692 | -0.007061 |
| 2 7 6 6 | 11 13 1 1 | 124 67 | (+) 9562 | 0.015789 |
| 2 7 6 6 | 12 13 1 1 | 125 67 | (+) 9563 | 0.008045 |
| 5 6 1 7 | 16 7 2 1 | 44 76 | (-) 10769 | 0.008319 |
| 6 6 2 7 | 3 7 1 1 | 59 76 | (-) 10784 | 0.010360 |
| 6 6 2 7 | 13 8 1 1 | 69 77 | (+) 10937 | -0.005918 |
| 6 6 2 7 | 13 8 1 1 | 69 77 | (-) 10937 | -0.007062 |
| 7 6 3 7 | 13 8 1 1 | 84 77 | (-) 10952 | -0.008224 |
| 2 6 6 7 | 15 7 1 1 | 128 76 | (+) 10853 | 0.007745 |
| 2 6 6 7 | 15 7 1 1 | 128 76 | (-) 10853 | 0.008046 |
| 3 6 7 7 | 15 7 1 1 | 143 76 | (+) 10868 | 0.008179 |
| 3 6 7 7 | 15 7 1 1 | 143 76 | (-) 10868 | 0.009294 |
| 6 4 1 2 | 1 1 1 1 | 1 31 | (+) 15493 | 0.004898 |
| 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | -0.008214 |
| 6 4 1 2 | 1 2 1 1 | 1 32 | (+) 15609 | -0.005643 |
| 6 4 1 2 | 1 2 2 1 | 16 32 | (+) 15624 | 0.020639 |
| 6 4 1 2 | 1 5 2 1 | 16 35 | (+) 15972 | -0.005823 |
| 6 7 1 5 | 2 2 2 1 | 17 67 | (-) 19685 | -0.005101 |
| 5 7 2 5 | 1 2 1 1 | 31 67 | (-) 19699 | -0.004876 |
| 5 7 2 5 | 9 2 1 1 | 39 67 | (+) 19707 | 0.007125 |
| 5 7 2 5 | 11 2 1 1 | 41 67 | (-) 19709 | -0.004833 |
| 2 7 5 5 | 15 2 1 1 | 81 67 | (-) 19749 | -0.004856 |
| 1 7 6 5 | 8 2 1 1 | 89 67 | (+) 19757 | 0.004734 |
| 1 7 6 5 | 10 2 1 1 | 91 67 | (+) 19759 | -0.004888 |
| 5 8 2 6 | 1 2 1 1 | 31 82 | (-) 21439 | -0.004547 |
| 5 8 2 6 | 11 2 1 1 | 41 82 | (-) 21449 | -0.004646 |
| 1 8 6 6 | 11 2 1 1 | 92 82 | (+) 21500 | 0.006708 |
| 1 8 6 6 | 11 2 1 1 | 92 82 | (-) 21500 | -0.004499 |
| 7 1 1 2 | 1 9 1 1 | 1 39 | (+) 29877 | 0.004897 |
| 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | -0.008214 |
| 7 1 1 2 | 1 10 1 1 | 1 40 | (+) 29993 | -0.005642 |
| 7 1 1 2 | 1 10 2 1 | 16 40 | (+) 30008 | 0.020637 |
| 7 1 1 2 | 1 13 2 1 | 16 43 | (+) 30356 | -0.005822 |
| 7 6 1 5 | 2 2 2 1 | 17 67 | (-) 33141 | -0.005101 |
| 8 6 2 5 | 1 2 1 1 | 31 67 | (+) 33155 | 0.007125 |
| 8 6 2 5 | 3 2 1 1 | 33 67 | (-) 33157 | 0.004833 |
| 5 6 3 5 | 20 2 1 1 | 58 67 | (-) 33182 | -0.004876 |
| 3 6 5 5 | 15 2 1 1 | 81 67 | (+) 33205 | 0.004735 |
| 4 6 6 5 | 2 2 1 1 | 83 67 | (+) 33207 | -0.004889 |
| 1 6 7 5 | 20 2 1 1 | 109 67 | (-) 33233 | -0.004856 |
| 8 5 2 6 | 3 10 1 1 | 33 90 | (-) 35825 | 0.004646 |
| 5 5 3 6 | 20 10 1 1 | 58 90 | (-) 35850 | -0.004546 |
| 4 5 6 6 | 3 10 1 1 | 84 90 | (-) 35876 | 0.004499 |
| 8 1 1 1 | 5 27 1 2 | 5 54 | (+) 43381 | 0.006046 |
| 8 5 1 5 | 2 9 2 1 | 10 93 | (-) 46662 | -0.014010 |
| 8 5 1 5 | 4 9 2 1 | 12 93 | (-) 46664 | 0.007380 |
| 7 5 2 5 | 9 8 1 1 | 25 92 | (-) 46593 | 0.004979 |
| 7 5 2 5 | 9 9 1 1 | 25 93 | (-) 46677 | 0.008361 |
| 7 5 2 5 | 11 9 1 1 | 27 93 | (-) 46679 | -0.005860 |
| 6 5 3 5 | 11 12 1 1 | 42 96 | (+) 46946 | 0.009123 |
| 4 5 5 5 | 6 8 1 1 | 52 92 | (+) 46620 | -0.007561 |
| 4 5 5 5 | 6 8 1 1 | 52 92 | (-) 46620 | 0.010907 |
| 4 5 5 5 | 7 8 1 1 | 53 92 | (+) 46621 | -0.007017 |
| 4 5 5 5 | 7 8 1 1 | 53 92 | (-) 46621 | 0.007193 |
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.018454 |
| 4 5 5 5 | 8 9 1 1 | 54 93 | (-) 46706 | 0.007915 |
| 3 5 6 5 | 2 8 1 1 | 56 92 | (+) 46624 | 0.005390 |
| 3 5 6 5 | 2 8 1 1 | 56 92 | (-) 46624 | -0.006362 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | (+) 46720 | -0.015789 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | 0.016706 |
| 3 5 6 5 | 15 9 1 1 | 69 93 | (+) 46721 | -0.008045 |
| 3 5 6 5 | 15 9 1 1 | 69 93 | (-) 46721 | 0.007186 |
| 2 5 7 5 | 10 8 1 1 | 79 92 | (-) 46647 | -0.014585 |
| 2 5 7 5 | 11 8 1 1 | 80 92 | (+) 46648 | -0.008179 |
| 2 5 7 5 | 12 8 1 1 | 81 92 | (-) 46649 | 0.007770 |
| 8 6 1 6 | 2 6 1 1 | 2 118 | (+) 48754 | 0.005390 |
| 8 6 1 6 | 2 6 1 1 | 2 118 | (-) 48754 | -0.006362 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | 0.018452 |
| 8 6 1 6 | 7 7 2 1 | 15 119 | (-) 48851 | 0.007915 |
| 7 6 2 6 | 9 6 1 1 | 25 118 | (-) 48777 | -0.014009 |
| 7 6 2 6 | 11 6 1 1 | 27 118 | (-) 48779 | 0.007380 |
| 6 6 3 6 | 9 6 1 1 | 40 118 | (-) 48792 | -0.014585 |
| 6 6 3 6 | 11 6 1 1 | 42 118 | (-) 48794 | 0.007770 |
| 3 6 6 6 | 1 5 1 1 | 55 117 | (-) 48723 | 0.004979 |
| 3 6 6 6 | 1 6 1 1 | 55 118 | (-) 48807 | 0.008360 |
| 3 6 6 6 | 3 6 1 1 | 57 118 | (-) 48809 | -0.005860 |
| 3 6 6 6 | 3 9 1 1 | 57 121 | (+) 49061 | 0.009122 |
| 2 6 7 6 | 13 5 1 1 | 82 117 | (+) 48750 | -0.007561 |
| 2 6 7 6 | 13 5 1 1 | 82 117 | (-) 48750 | 0.010906 |
| 2 6 7 6 | 14 5 1 1 | 83 117 | (+) 48751 | -0.007017 |
| 2 6 7 6 | 14 5 1 1 | 83 117 | (-) 48751 | 0.007192 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | 0.016704 |
| 2 6 7 6 | 15 6 1 1 | 84 118 | (-) 48836 | 0.007185 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.198783
Printed all double excitations greater than 0.004405
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.5354 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7058 %
Double Excitation Contribution (+/-): 0.4189 % / 0.8753 %
||T1||/||T2|| : 8.7331
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 | 70 | | 0.700228 |
| 3 6 | 1 1 | 55 | | -0.700204 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 17 1 1 1 | 17 1 | (-) 17 | 0.007375 |
| 5 4 1 1 | 4 1 2 1 | 32 1 | (-) 32 | -0.007375 |
| 1 4 5 1 | 15 1 1 1 | 101 1 | (-) 101 | -0.008280 |
| 2 4 6 1 | 3 1 1 1 | 116 1 | (-) 116 | 0.008280 |
| 5 3 1 2 | 22 2 1 1 | 22 18 | (-) 2453 | 0.021697 |
| 5 3 1 2 | 9 2 2 1 | 37 18 | (-) 2468 | -0.021698 |
| 5 3 1 2 | 3 4 1 1 | 3 20 | (-) 2720 | 0.006851 |
| 6 3 2 2 | 4 2 1 1 | 60 18 | (+) 2491 | 0.006045 |
| 6 3 2 2 | 4 2 1 1 | 60 18 | (-) 2491 | 0.005752 |
| 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | -0.007711 |
| 7 3 3 2 | 4 2 1 1 | 75 18 | (+) 2506 | -0.006044 |
| 7 3 3 2 | 4 2 1 1 | 75 18 | (-) 2506 | -0.005752 |
| 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.007711 |
| 3 3 7 2 | 3 3 1 1 | 131 19 | (-) 2705 | -0.006851 |
| 5 2 1 3 | 2 3 1 1 | 2 34 | (-) 4721 | 0.009291 |
| 5 2 1 3 | 17 3 1 1 | 17 34 | (-) 4736 | -0.007599 |
| 7 2 3 3 | 15 3 1 1 | 86 34 | (-) 4805 | 0.004830 |
| 7 2 3 3 | 3 12 1 1 | 74 43 | (-) 6080 | -0.004830 |
| 2 2 6 3 | 5 11 1 1 | 118 42 | (+) 5981 | 0.006265 |
| 2 2 6 3 | 5 11 1 1 | 118 42 | (-) 5981 | 0.007598 |
| 3 2 7 3 | 5 11 1 1 | 133 42 | (-) 5996 | -0.009291 |
| 1 8 5 5 | 5 5 1 1 | 91 51 | (-) 7241 | 0.007900 |
| 1 8 5 5 | 20 5 1 1 | 106 51 | (-) 7256 | -0.007901 |
| 5 7 1 6 | 12 14 1 1 | 12 68 | (-) 9593 | -0.009433 |
| 5 7 1 6 | 27 14 1 1 | 27 68 | (+) 9608 | 0.008226 |
| 5 7 1 6 | 27 14 1 1 | 27 68 | (-) 9608 | 0.008279 |
| 6 7 2 6 | 15 13 1 1 | 71 67 | (-) 9509 | -0.012476 |
| 7 7 3 6 | 15 13 1 1 | 86 67 | (-) 9524 | 0.009832 |
| 1 7 5 6 | 10 14 1 1 | 96 68 | (-) 9677 | 0.008377 |
| 1 7 5 6 | 25 14 1 1 | 111 68 | (+) 9692 | -0.006795 |
| 1 7 5 6 | 25 14 1 1 | 111 68 | (-) 9692 | -0.006801 |
| 2 7 6 6 | 11 13 1 1 | 124 67 | (+) 9562 | 0.016549 |
| 2 7 6 6 | 12 13 1 1 | 125 67 | (+) 9563 | 0.008593 |
| 2 7 6 6 | 13 13 1 1 | 126 67 | (+) 9564 | 0.004696 |
| 5 6 1 7 | 16 7 2 1 | 44 76 | (-) 10769 | -0.009832 |
| 6 6 2 7 | 3 7 1 1 | 59 76 | (-) 10784 | 0.012476 |
| 6 6 2 7 | 13 8 1 1 | 69 77 | (+) 10937 | 0.006795 |
| 6 6 2 7 | 13 8 1 1 | 69 77 | (-) 10937 | 0.006801 |
| 7 6 3 7 | 13 8 1 1 | 84 77 | (-) 10952 | -0.008377 |
| 2 6 6 7 | 15 7 1 1 | 128 76 | (+) 10853 | -0.008226 |
| 2 6 6 7 | 15 7 1 1 | 128 76 | (-) 10853 | -0.008279 |
| 3 6 7 7 | 15 7 1 1 | 143 76 | (+) 10868 | 0.008305 |
| 3 6 7 7 | 15 7 1 1 | 143 76 | (-) 10868 | 0.009433 |
| 6 4 1 2 | 1 1 1 1 | 1 31 | (+) 15493 | -0.004953 |
| 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | 0.008356 |
| 6 4 1 2 | 1 2 1 1 | 1 32 | (+) 15609 | 0.005707 |
| 6 4 1 2 | 1 2 2 1 | 16 32 | (+) 15624 | -0.020942 |
| 6 4 1 2 | 1 5 2 1 | 16 35 | (+) 15972 | 0.005878 |
| 6 7 1 5 | 2 2 2 1 | 17 67 | (-) 19685 | -0.005158 |
| 5 7 2 5 | 1 2 1 1 | 31 67 | (-) 19699 | -0.004892 |
| 5 7 2 5 | 9 2 1 1 | 39 67 | (+) 19707 | 0.007220 |
| 5 7 2 5 | 11 2 1 1 | 41 67 | (-) 19709 | -0.004892 |
| 1 7 6 5 | 8 2 1 1 | 89 67 | (+) 19757 | 0.004783 |
| 1 7 6 5 | 10 2 1 1 | 91 67 | (+) 19759 | -0.004940 |
| 5 8 2 6 | 1 2 1 1 | 31 82 | (-) 21439 | 0.004589 |
| 5 8 2 6 | 11 2 1 1 | 41 82 | (-) 21449 | 0.004588 |
| 1 8 6 6 | 9 2 1 1 | 90 82 | (+) 21498 | -0.005711 |
| 1 8 6 6 | 9 2 1 1 | 90 82 | (-) 21498 | 0.004581 |
| 7 1 1 2 | 1 9 1 1 | 1 39 | (+) 29877 | 0.004953 |
| 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | -0.008356 |
| 7 1 1 2 | 1 10 1 1 | 1 40 | (+) 29993 | -0.005707 |
| 7 1 1 2 | 1 10 2 1 | 16 40 | (+) 30008 | 0.020943 |
| 7 1 1 2 | 1 13 2 1 | 16 43 | (+) 30356 | -0.005878 |
| 7 6 1 5 | 2 2 2 1 | 17 67 | (-) 33141 | 0.005159 |
| 8 6 2 5 | 1 2 1 1 | 31 67 | (+) 33155 | -0.007219 |
| 8 6 2 5 | 3 2 1 1 | 33 67 | (-) 33157 | -0.004892 |
| 5 6 3 5 | 20 2 1 1 | 58 67 | (-) 33182 | 0.004892 |
| 3 6 5 5 | 15 2 1 1 | 81 67 | (+) 33205 | -0.004783 |
| 4 6 6 5 | 2 2 1 1 | 83 67 | (+) 33207 | 0.004940 |
| 8 5 2 6 | 3 10 1 1 | 33 90 | (-) 35825 | 0.004589 |
| 5 5 3 6 | 20 10 1 1 | 58 90 | (-) 35850 | -0.004589 |
| 4 5 6 6 | 1 10 1 1 | 82 90 | (-) 35874 | -0.004581 |
| 8 1 1 1 | 5 27 1 2 | 5 54 | (+) 43381 | 0.006265 |
| 8 5 1 5 | 2 9 2 1 | 10 93 | (-) 46662 | 0.014206 |
| 8 5 1 5 | 4 9 2 1 | 12 93 | (-) 46664 | -0.007427 |
| 7 5 2 5 | 9 8 1 1 | 25 92 | (-) 46593 | -0.005024 |
| 7 5 2 5 | 9 9 1 1 | 25 93 | (-) 46677 | -0.008452 |
| 7 5 2 5 | 11 9 1 1 | 27 93 | (-) 46679 | 0.005917 |
| 6 5 3 5 | 11 12 1 1 | 42 96 | (+) 46946 | -0.009248 |
| 4 5 5 5 | 6 8 1 1 | 52 92 | (+) 46620 | 0.007664 |
| 4 5 5 5 | 6 8 1 1 | 52 92 | (-) 46620 | -0.011044 |
| 4 5 5 5 | 7 8 1 1 | 53 92 | (+) 46621 | 0.007099 |
| 4 5 5 5 | 7 8 1 1 | 53 92 | (-) 46621 | -0.007280 |
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | -0.018834 |
| 4 5 5 5 | 8 9 1 1 | 54 93 | (-) 46706 | -0.008003 |
| 3 5 6 5 | 2 8 1 1 | 56 92 | (+) 46624 | -0.005440 |
| 3 5 6 5 | 2 8 1 1 | 56 92 | (-) 46624 | 0.006417 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | (+) 46720 | 0.016549 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | -0.017476 |
| 3 5 6 5 | 15 9 1 1 | 69 93 | (+) 46721 | 0.008593 |
| 3 5 6 5 | 15 9 1 1 | 69 93 | (-) 46721 | -0.006978 |
| 2 5 7 5 | 10 8 1 1 | 79 92 | (-) 46647 | 0.016850 |
| 2 5 7 5 | 11 8 1 1 | 80 92 | (+) 46648 | 0.008305 |
| 2 5 7 5 | 12 8 1 1 | 81 92 | (-) 46649 | -0.007906 |
| 2 5 7 5 | 1 9 1 1 | 70 93 | (+) 46722 | 0.004696 |
| 8 6 1 6 | 2 6 1 1 | 2 118 | (+) 48754 | 0.005440 |
| 8 6 1 6 | 2 6 1 1 | 2 118 | (-) 48754 | -0.006417 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | 0.018835 |
| 8 6 1 6 | 7 7 2 1 | 15 119 | (-) 48851 | 0.008003 |
| 7 6 2 6 | 9 6 1 1 | 25 118 | (-) 48777 | -0.014206 |
| 7 6 2 6 | 11 6 1 1 | 27 118 | (-) 48779 | 0.007427 |
| 6 6 3 6 | 9 6 1 1 | 40 118 | (-) 48792 | -0.016850 |
| 6 6 3 6 | 11 6 1 1 | 42 118 | (-) 48794 | 0.007906 |
| 3 6 6 6 | 1 5 1 1 | 55 117 | (-) 48723 | 0.005024 |
| 3 6 6 6 | 1 6 1 1 | 55 118 | (-) 48807 | 0.008453 |
| 3 6 6 6 | 3 6 1 1 | 57 118 | (-) 48809 | -0.005918 |
| 3 6 6 6 | 3 9 1 1 | 57 121 | (+) 49061 | 0.009248 |
| 2 6 7 6 | 13 5 1 1 | 82 117 | (+) 48750 | -0.007664 |
| 2 6 7 6 | 13 5 1 1 | 82 117 | (-) 48750 | 0.011045 |
| 2 6 7 6 | 14 5 1 1 | 83 117 | (+) 48751 | -0.007099 |
| 2 6 7 6 | 14 5 1 1 | 83 117 | (-) 48751 | 0.007280 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | 0.017477 |
| 2 6 7 6 | 15 6 1 1 | 84 118 | (-) 48836 | 0.006978 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9952
Printed all single excitations greater than 0.198702
Printed all double excitations greater than 0.004551
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.3463 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1373 %
Double Excitation Contribution (+/-): 0.6151 % / 1.2476 %
||T1||/||T2|| : 7.2585
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 | 32 | | 0.697421 |
| 7 2 | 1 1 | 17 | | 0.697511 |
+-----------------------------------------------------------------------------+
| 6 3 2 2 | 4 2 1 1 | 60 18 | (+) 2491 | -0.030268 |
| 6 3 2 2 | 4 2 1 1 | 60 18 | (-) 2491 | -0.032262 |
| 7 3 3 2 | 4 2 1 1 | 75 18 | (+) 2506 | -0.030264 |
| 7 3 3 2 | 4 2 1 1 | 75 18 | (-) 2506 | -0.032257 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.198129
Printed all double excitations greater than 0.027296
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 142
Number of t2 amplitudes : 54733
Total number of amplitudes in ccsd : 54875
Iter. 1: Coupled cluster RSTAR energy : -199.1801210795968586
Iter. 1: Coupled cluster CCSD energy : -199.1741959365671448
Iter. 2: Coupled cluster CCSD energy : -199.1796845990803888
Iter. 3: Coupled cluster CCSD energy : -199.1802272232987718
Iter. 4: Coupled cluster CCSD energy : -199.1802251435542530
Iter. 5: Coupled cluster CCSD energy : -199.1802451368818936
Iter. 6: Coupled cluster CCSD energy : -199.1802414103381409
Iter. 7: Coupled cluster CCSD energy : -199.1802407839716693
Iter. 8: Coupled cluster CCSD energy : -199.1802406497601794
Iter. 9: Coupled cluster CCSD energy : -199.1802405793827404
Iter. 10: Coupled cluster CCSD energy : -199.1802405762704780
CCSD energy converged to within 0.10D-07 is -199.180240576270
Final 2-norm of the CC vector function: 3.62709431D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.6399123921
Total RSTAR energy: -199.1801210796
Total CCSD energy: -199.1802405763
+--------------------------------------------+
! 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: 54875
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 0.8430319654 22.9400667119
2 0.9040290665 24.5998822656
3 0.9881987411 26.8902556200
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.337208610866753
@@ 1 2 -198.276211509766711
@@ 1 3 -198.192041835166009
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.9401 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7270 %
Double Excitation Contribution : 3.2730 %
||T1||/||T2|| : 5.4363
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 | 113 | | -0.687036 |
| 7 7 | 1 1 | 128 | | 0.687036 |
+-----------------------------------------------------------------------------+
| 6 2 6 2 | 1 1 1 1 | 113 55 | 6383 | -0.038930 |
| 7 3 7 3 | 1 1 1 1 | 128 70 | 8198 | 0.038930 |
| 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | 0.042463 |
| 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | -0.042463 |
| 6 5 2 1 | 1 2 1 2 | 57 30 | 28921 | 0.040235 |
| 7 5 3 1 | 1 2 1 2 | 72 30 | 29881 | -0.040235 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.196700
Printed all double excitations greater than 0.036183
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.5999 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0346 %
Double Excitation Contribution : 3.9654 %
||T1||/||T2|| : 4.9212
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | -0.212801 |
| 6 6 | 1 1 | 113 | | 0.661249 |
| 7 7 | 1 1 | 128 | | 0.661249 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | -0.040723 |
| 7 6 7 6 | 1 1 1 1 | 128 113 | 8241 | -0.061151 |
| 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | -0.040723 |
| 6 5 2 1 | 1 2 1 2 | 57 30 | 28921 | -0.044205 |
| 7 5 3 1 | 1 2 1 2 | 72 30 | 29881 | -0.044205 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.195995
Printed all double excitations greater than 0.039826
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.8903 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6019 %
Double Excitation Contribution : 3.3981 %
||T1||/||T2|| : 5.3318
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.928810 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.039572 |
| 6 1 6 1 | 1 1 1 2 | 113 28 | 6356 | -0.042844 |
| 7 1 7 1 | 1 1 1 2 | 128 28 | 8156 | -0.042844 |
| 1 5 5 1 | 1 2 1 2 | 87 30 | 31066 | -0.057256 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9334
Printed all single excitations greater than 0.196573
Printed all double excitations greater than 0.036868
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 109608
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 0.8015542906 21.8114017654
2 0.8283740972 22.5412058277
3 0.9488138382 25.8185378938
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.378686285718487
@@ 1 2 -198.351866479098135
@@ 1 3 -198.231426738113299
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.8114 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1127 %
Double Excitation Contribution (+/-): 0.3868 % / 0.5005 %
||T1||/||T2|| : 10.5689
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 | 113 | | 0.663626 |
| 7 7 | 1 1 | 128 | | 0.663626 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | -0.026656 |
| 6 5 2 1 | 1 2 1 2 | 57 30 | (-) 28921 | 0.019038 |
| 7 5 3 1 | 1 2 1 2 | 72 30 | (-) 29881 | 0.019038 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9393
Printed all single excitations greater than 0.199111
Printed all double excitations greater than 0.018839
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.5412 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9544 %
Double Excitation Contribution (+/-): 0.2783 % / 0.7673 %
||T1||/||T2|| : 9.7282
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 | 113 | | 0.687804 |
| 7 7 | 1 1 | 128 | | -0.687804 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | -0.032916 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.198952
Printed all double excitations greater than 0.020451
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.8185 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8932 %
Double Excitation Contribution (+/-): 0.3149 % / 0.7919 %
||T1||/||T2|| : 9.4527
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.955043 |
+-----------------------------------------------------------------------------+
| 6 1 6 1 | 1 1 1 2 | 113 28 | (-) 6356 | -0.022618 |
| 7 1 7 1 | 1 1 1 2 | 128 28 | (-) 8156 | -0.022618 |
| 1 5 5 1 | 1 2 1 2 | 87 30 | (-) 31066 | 0.032788 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9561
Printed all single excitations greater than 0.198890
Printed all double excitations greater than 0.021041
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 52664
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 0.4827295744 13.1357399186
2 0.7191764341 19.5697862639
3 0.9559254416 26.0120544667
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.697511001866019
@@ 2 2 -198.461064142139435
@@ 2 3 -198.224315134696667
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1357 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9169 %
Double Excitation Contribution : 3.0831 %
||T1||/||T2|| : 5.6067
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 | 81 | | 0.866167 |
| 5 6 | 2 1 | 82 | | -0.452432 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 13 10 2 2 | 28 38 | 30536 | -0.053488 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.196893
Printed all double excitations greater than 0.035117
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.5698 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3271 %
Double Excitation Contribution : 3.6729 %
||T1||/||T2|| : 5.1212
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 | 81 | | 0.439487 |
| 5 6 | 2 1 | 82 | | 0.864010 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | -0.045376 |
| 6 5 5 5 | 12 15 1 1 | 77 99 | 11445 | -0.038708 |
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | -0.058035 |
| 5 5 2 1 | 25 11 1 2 | 55 39 | 30679 | -0.056152 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.196293
Printed all double excitations greater than 0.038329
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.0121 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7861 %
Double Excitation Contribution : 5.2139 %
||T1||/||T2|| : 4.2638
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 | 31 | | 0.954003 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 11 2 2 | 23 38 | 4315 | 0.049405 |
| 5 1 6 1 | 1 11 1 2 | 81 38 | 4373 | -0.050261 |
| 6 1 1 5 | 12 15 1 1 | 12 101 | 37828 | 0.047302 |
| 6 1 1 5 | 13 15 1 1 | 13 101 | 37829 | -0.100387 |
| 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | 0.048863 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.194716
Printed all double excitations greater than 0.045668
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 105212
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 0.4285235803 11.6607197877
2 0.6942143307 18.8905328767
3 0.9318621899 25.3572600814
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.751716995927438
@@ 2 2 -198.486026245570429
@@ 2 3 -198.248378386324589
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6607 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0502 %
Double Excitation Contribution (+/-): 0.2355 % / 0.7142 %
||T1||/||T2|| : 10.2121
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 | 81 | | 0.824539 |
| 5 6 | 2 1 | 82 | | -0.539628 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | 0.025865 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.199048
Printed all double excitations greater than 0.019491
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.8905 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7956 %
Double Excitation Contribution (+/-): 0.3169 % / 0.8875 %
||T1||/||T2|| : 9.0570
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 | 81 | | 0.526197 |
| 5 6 | 2 1 | 82 | | 0.822370 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | 0.024566 |
| 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | 0.022529 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.198792
Printed all double excitations greater than 0.021949
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.3573 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3176 %
Double Excitation Contribution (+/-): 0.4662 % / 1.2162 %
||T1||/||T2|| : 7.6445
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.941548 |
| 1 2 | 2 1 | 32 | | -0.205001 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 16 16 1 1 | 46 100 | (+) 11530 | 0.037581 |
| 6 1 1 5 | 13 15 1 1 | 13 101 | (-) 37829 | 0.050072 |
| 1 1 6 5 | 16 15 1 1 | 97 101 | (-) 37913 | -0.027621 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.198310
Printed all double excitations greater than 0.025942
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 52664
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 0.4827295744 13.1357399186
2 0.7191764341 19.5697862639
3 0.9559254416 26.0120544667
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.697511001865990
@@ 3 2 -198.461064142139406
@@ 3 3 -198.224315134696667
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1357 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9169 %
Double Excitation Contribution : 3.0831 %
||T1||/||T2|| : 5.6067
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 | 89 | | 0.866167 |
| 5 7 | 2 1 | 90 | | -0.452432 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 12 20 1 2 | 12 48 | 31680 | -0.053488 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.196893
Printed all double excitations greater than 0.035117
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.5698 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3271 %
Double Excitation Contribution : 3.6729 %
||T1||/||T2|| : 5.1212
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 | 89 | | 0.439487 |
| 5 7 | 2 1 | 90 | | 0.864010 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 15 25 1 1 | 53 109 | 12581 | -0.038708 |
| 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | -0.045376 |
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | -0.058035 |
| 5 5 3 1 | 1 21 1 2 | 39 49 | 31823 | -0.056152 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.196293
Printed all double excitations greater than 0.038329
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.0121 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7861 %
Double Excitation Contribution : 5.2139 %
||T1||/||T2|| : 4.2638
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 | 39 | | 0.954003 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 14 21 1 2 | 14 48 | 5466 | 0.049405 |
| 7 1 5 1 | 7 21 1 2 | 72 48 | 5524 | -0.050261 |
| 1 1 7 5 | 23 24 1 1 | 112 110 | 38972 | 0.047302 |
| 1 1 7 5 | 24 24 1 1 | 113 110 | 38973 | -0.100387 |
| 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | 0.048863 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.194716
Printed all double excitations greater than 0.045668
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 105212
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 0.4285235803 11.6607197877
2 0.6942143307 18.8905328767
3 0.9318621899 25.3572600814
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.751716995927410
@@ 3 2 -198.486026245570400
@@ 3 3 -198.248378386324589
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6607 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0502 %
Double Excitation Contribution (+/-): 0.2355 % / 0.7142 %
||T1||/||T2|| : 10.2121
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 | 89 | | 0.824539 |
| 5 7 | 2 1 | 90 | | -0.539628 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | 0.025865 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.199048
Printed all double excitations greater than 0.019491
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.8905 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7956 %
Double Excitation Contribution (+/-): 0.3169 % / 0.8875 %
||T1||/||T2|| : 9.0570
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 | 89 | | 0.526197 |
| 5 7 | 2 1 | 90 | | 0.822370 |
+-----------------------------------------------------------------------------+
| 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | 0.024566 |
| 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | 0.022529 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.198792
Printed all double excitations greater than 0.021949
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.3573 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3176 %
Double Excitation Contribution (+/-): 0.4662 % / 1.2162 %
||T1||/||T2|| : 7.6445
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | 0.941548 |
| 1 3 | 2 1 | 40 | | -0.205001 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 7 26 2 1 | 22 110 | (+) 12666 | 0.037581 |
| 1 1 7 5 | 24 24 1 1 | 113 110 | (-) 38973 | 0.050072 |
| 1 1 7 5 | 7 25 1 1 | 96 111 | (-) 39072 | -0.027621 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.198310
Printed all double excitations greater than 0.025942
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 50936
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 0.8430321960 22.9400729866
2 0.8438314637 22.9618221672
3 1.0435485158 28.3963996052
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.337208380274575
@@ 4 2 -198.336409112571062
@@ 4 3 -198.136692060470750
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.9401 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2868 %
Double Excitation Contribution : 3.7132 %
||T1||/||T2|| : 5.0923
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 | 70 | | 0.685471 |
| 7 6 | 1 1 | 55 | | 0.685471 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | -0.044438 |
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | -0.040294 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | -0.044438 |
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | -0.040294 |
| 8 5 1 1 | 3 26 2 2 | 11 54 | 43303 | -0.040144 |
| 4 5 5 1 | 4 28 1 1 | 50 28 | 41158 | -0.040144 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.196252
Printed all double excitations greater than 0.038539
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.9618 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6764 %
Double Excitation Contribution : 3.3236 %
||T1||/||T2|| : 5.3933
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 | 70 | | -0.685787 |
| 7 6 | 1 1 | 55 | | 0.685785 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | -0.038025 |
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | -0.038025 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | 0.038025 |
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | 0.038025 |
| 8 5 1 1 | 3 26 2 2 | 11 54 | 43303 | 0.040008 |
| 4 5 5 1 | 4 28 1 1 | 50 28 | 41158 | -0.040008 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.196648
Printed all double excitations greater than 0.036462
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.3964 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6742 %
Double Excitation Contribution : 5.3258 %
||T1||/||T2|| : 4.2162
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 | 32 | | 0.681012 |
| 3 2 | 1 1 | 17 | | 0.680893 |
+-----------------------------------------------------------------------------+
| 7 1 2 5 | 8 7 1 1 | 24 93 | 46592 | -0.071790 |
| 3 2 6 6 | 15 5 1 1 | 69 118 | 48737 | -0.071804 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.194601
Printed all double excitations greater than 0.046155
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 101788
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 0.8283727451 22.5411690361
2 0.8433962189 22.9499785528
3 1.0369073437 28.2156841202
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.351867831165094
@@ 4 2 -198.336844357404914
@@ 4 3 -198.143333232545842
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.5412 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9544 %
Double Excitation Contribution (+/-): 0.2783 % / 0.7673 %
||T1||/||T2|| : 9.7282
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 | 70 | | 0.687804 |
| 7 6 | 1 1 | 55 | | 0.687803 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 1 2 | 66 17 | (-) 1922 | 0.005218 |
| 7 1 5 2 | 1 1 1 1 | 66 31 | (-) 3546 | 0.004812 |
| 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 4474 | 0.004719 |
| 7 1 5 2 | 1 11 1 1 | 66 41 | (-) 4706 | 0.004543 |
| 3 6 1 5 | 2 1 2 1 | 17 66 | (-) 7557 | -0.005218 |
| 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 7571 | 0.004719 |
| 4 6 2 5 | 3 1 1 1 | 33 66 | (-) 7573 | 0.004543 |
| 1 6 3 5 | 20 1 1 1 | 58 66 | (-) 7598 | -0.004812 |
| 8 6 6 5 | 1 1 1 1 | 81 66 | (-) 7621 | 0.004158 |
| 8 6 6 5 | 2 1 1 1 | 82 66 | (-) 7622 | -0.005119 |
| 5 6 7 5 | 21 1 1 1 | 109 66 | (-) 7649 | -0.005111 |
| 7 5 5 6 | 1 1 1 1 | 66 81 | (-) 9346 | 0.005111 |
| 7 5 5 6 | 1 9 1 1 | 66 89 | (-) 10274 | -0.004158 |
| 7 5 5 6 | 1 10 1 1 | 66 90 | (-) 10390 | 0.005119 |
| 8 5 6 6 | 1 12 1 1 | 81 92 | (+) 10637 | -0.004093 |
| 3 1 2 1 | 6 4 1 2 | 22 31 | (+) 15998 | -0.006131 |
| 6 1 7 1 | 11 5 1 2 | 80 32 | (+) 16140 | 0.004537 |
| 4 2 1 2 | 3 4 2 1 | 11 58 | (+) 18255 | 0.004537 |
| 2 2 3 2 | 6 2 1 1 | 37 56 | (+) 18113 | -0.006131 |
| 4 5 1 5 | 2 9 2 1 | 10 93 | (+) 21194 | 0.010784 |
| 4 5 1 5 | 2 9 2 1 | 10 93 | (-) 21194 | -0.013429 |
| 4 5 1 5 | 4 9 2 1 | 12 93 | (+) 21196 | -0.006645 |
| 4 5 1 5 | 4 9 2 1 | 12 93 | (-) 21196 | 0.006753 |
| 3 5 2 5 | 9 8 1 1 | 25 92 | (-) 21125 | 0.005099 |
| 3 5 2 5 | 9 9 1 1 | 25 93 | (+) 21209 | -0.005537 |
| 3 5 2 5 | 9 9 1 1 | 25 93 | (-) 21209 | 0.011027 |
| 3 5 2 5 | 11 9 1 1 | 27 93 | (+) 21211 | 0.004327 |
| 3 5 2 5 | 11 9 1 1 | 27 93 | (-) 21211 | -0.006607 |
| 8 5 5 5 | 6 8 1 1 | 52 92 | (+) 21152 | -0.007704 |
| 8 5 5 5 | 6 8 1 1 | 52 92 | (-) 21152 | 0.011467 |
| 8 5 5 5 | 7 8 1 1 | 53 92 | (+) 21153 | -0.006121 |
| 8 5 5 5 | 7 8 1 1 | 53 92 | (-) 21153 | 0.007831 |
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | 0.017846 |
| 8 5 5 5 | 8 9 1 1 | 54 93 | (-) 21238 | 0.008889 |
| 7 5 6 5 | 2 8 1 1 | 56 92 | (+) 21156 | 0.005253 |
| 7 5 6 5 | 2 8 1 1 | 56 92 | (-) 21156 | -0.006873 |
| 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | 0.015067 |
| 7 5 6 5 | 15 9 1 1 | 69 93 | (+) 21253 | -0.007285 |
| 7 5 6 5 | 15 9 1 1 | 69 93 | (-) 21253 | 0.007514 |
| 6 5 7 5 | 10 8 1 1 | 79 92 | (+) 21179 | 0.005202 |
| 6 5 7 5 | 10 8 1 1 | 79 92 | (-) 21179 | -0.015230 |
| 6 5 7 5 | 11 8 1 1 | 80 92 | (+) 21180 | -0.008008 |
| 6 5 7 5 | 12 8 1 1 | 81 92 | (-) 21181 | 0.007991 |
| 4 6 1 6 | 2 6 1 1 | 2 118 | (+) 23286 | 0.005253 |
| 4 6 1 6 | 2 6 1 1 | 2 118 | (-) 23286 | -0.006873 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | 0.017846 |
| 4 6 1 6 | 7 7 2 1 | 15 119 | (-) 23383 | 0.008889 |
| 3 6 2 6 | 9 6 1 1 | 25 118 | (+) 23309 | 0.010784 |
| 3 6 2 6 | 9 6 1 1 | 25 118 | (-) 23309 | -0.013429 |
| 3 6 2 6 | 11 6 1 1 | 27 118 | (+) 23311 | -0.006645 |
| 3 6 2 6 | 11 6 1 1 | 27 118 | (-) 23311 | 0.006753 |
| 2 6 3 6 | 9 6 1 1 | 40 118 | (+) 23324 | 0.005202 |
| 2 6 3 6 | 9 6 1 1 | 40 118 | (-) 23324 | -0.015230 |
| 2 6 3 6 | 10 6 1 1 | 41 118 | (+) 23325 | -0.008008 |
| 2 6 3 6 | 11 6 1 1 | 42 118 | (-) 23326 | 0.007991 |
| 7 6 6 6 | 1 5 1 1 | 55 117 | (-) 23255 | 0.005099 |
| 7 6 6 6 | 1 6 1 1 | 55 118 | (+) 23339 | -0.005537 |
| 7 6 6 6 | 1 6 1 1 | 55 118 | (-) 23339 | 0.011027 |
| 7 6 6 6 | 3 6 1 1 | 57 118 | (+) 23341 | 0.004327 |
| 7 6 6 6 | 3 6 1 1 | 57 118 | (-) 23341 | -0.006607 |
| 7 6 6 6 | 3 8 1 1 | 57 120 | (+) 23509 | 0.007285 |
| 6 6 7 6 | 13 5 1 1 | 82 117 | (+) 23282 | -0.007704 |
| 6 6 7 6 | 13 5 1 1 | 82 117 | (-) 23282 | 0.011467 |
| 6 6 7 6 | 14 5 1 1 | 83 117 | (+) 23283 | -0.006121 |
| 6 6 7 6 | 14 5 1 1 | 83 117 | (-) 23283 | 0.007831 |
| 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | 0.015067 |
| 6 6 7 6 | 15 6 1 1 | 84 118 | (-) 23368 | 0.007514 |
| 8 5 1 1 | 2 26 2 2 | 10 54 | (+) 43302 | 0.007483 |
| 8 5 1 1 | 2 26 2 2 | 10 54 | (-) 43302 | -0.007359 |
| 8 5 1 1 | 3 26 2 2 | 11 54 | (+) 43303 | -0.017331 |
| 8 5 1 1 | 3 26 2 2 | 11 54 | (-) 43303 | 0.019906 |
| 8 5 1 1 | 6 26 2 2 | 14 54 | (+) 43306 | 0.005014 |
| 8 5 1 1 | 6 26 2 2 | 14 54 | (-) 43306 | -0.006681 |
| 8 5 1 1 | 3 27 2 2 | 11 55 | (-) 43387 | -0.006936 |
| 8 5 1 1 | 4 27 2 2 | 12 55 | (-) 43388 | -0.006293 |
| 8 5 1 1 | 5 27 2 2 | 13 55 | (-) 43389 | 0.005902 |
| 7 5 2 1 | 5 28 1 1 | 21 28 | (-) 41129 | 0.005981 |
| 7 5 2 1 | 6 28 1 1 | 22 28 | (-) 41130 | -0.007247 |
| 7 5 2 1 | 7 1 1 2 | 23 29 | (-) 41215 | 0.006078 |
| 7 5 2 1 | 10 27 1 2 | 26 55 | (-) 43402 | -0.009726 |
| 7 5 2 1 | 11 27 1 2 | 27 55 | (-) 43403 | -0.007843 |
| 7 5 2 1 | 12 27 1 2 | 28 55 | (-) 43404 | 0.007917 |
| 4 5 5 1 | 3 28 1 1 | 49 28 | (+) 41157 | 0.007483 |
| 4 5 5 1 | 3 28 1 1 | 49 28 | (-) 41157 | -0.007359 |
| 4 5 5 1 | 4 28 1 1 | 50 28 | (+) 41158 | -0.017331 |
| 4 5 5 1 | 4 28 1 1 | 50 28 | (-) 41158 | 0.019906 |
| 4 5 5 1 | 7 28 1 1 | 53 28 | (+) 41161 | 0.005014 |
| 4 5 5 1 | 7 28 1 1 | 53 28 | (-) 41161 | -0.006681 |
| 4 5 5 1 | 4 1 1 2 | 50 29 | (-) 41242 | -0.009726 |
| 4 5 5 1 | 5 1 1 2 | 51 29 | (-) 41243 | -0.007843 |
| 4 5 5 1 | 6 1 1 2 | 52 29 | (-) 41244 | 0.007917 |
| 4 5 5 1 | 7 26 1 2 | 53 54 | (-) 43345 | 0.006039 |
| 4 5 5 1 | 8 26 1 2 | 54 54 | (-) 43346 | 0.004391 |
| 3 5 6 1 | 11 1 1 2 | 65 29 | (-) 41257 | -0.006936 |
| 3 5 6 1 | 12 1 1 2 | 66 29 | (-) 41258 | -0.006293 |
| 3 5 6 1 | 13 1 1 2 | 67 29 | (-) 41259 | 0.005902 |
| 3 5 6 1 | 12 25 1 2 | 66 53 | (-) 43274 | 0.005981 |
| 3 5 6 1 | 13 25 1 2 | 67 53 | (-) 43275 | -0.007247 |
| 3 5 6 1 | 14 26 1 2 | 68 54 | (-) 43360 | 0.006078 |
| 2 5 7 1 | 8 28 1 1 | 77 28 | (-) 41185 | 0.006039 |
| 2 5 7 1 | 9 28 1 1 | 78 28 | (-) 41186 | 0.004391 |
| 7 1 2 5 | 7 7 1 1 | 23 93 | (-) 46591 | -0.004489 |
| 3 2 6 6 | 14 5 1 1 | 68 118 | (-) 48736 | -0.004489 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.198952
Printed all double excitations greater than 0.004090
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.9500 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8044 %
Double Excitation Contribution (+/-): 0.2939 % / 0.9017 %
||T1||/||T2|| : 9.0908
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 | 70 | | -0.693413 |
| 7 6 | 1 1 | 55 | | 0.693412 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 1 2 | 66 17 | (-) 1922 | -0.005364 |
| 8 2 6 1 | 2 1 1 2 | 82 16 | (+) 1822 | 0.004812 |
| 7 1 5 2 | 1 1 1 1 | 66 31 | (-) 3546 | -0.004768 |
| 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 4474 | -0.004926 |
| 7 1 5 2 | 1 11 1 1 | 66 41 | (-) 4706 | -0.004768 |
| 3 6 1 5 | 2 1 2 1 | 17 66 | (-) 7557 | -0.005364 |
| 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 7571 | 0.004926 |
| 4 6 2 5 | 3 1 1 1 | 33 66 | (-) 7573 | 0.004768 |
| 1 6 3 5 | 20 1 1 1 | 58 66 | (-) 7598 | -0.004768 |
| 8 6 6 5 | 2 1 1 1 | 82 66 | (-) 7622 | -0.005429 |
| 3 5 1 6 | 1 10 2 1 | 16 90 | (+) 10340 | -0.004812 |
| 7 5 5 6 | 1 10 1 1 | 66 90 | (-) 10390 | -0.005429 |
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | 0.006139 |
| 8 5 6 6 | 2 9 1 1 | 82 89 | (-) 10290 | -0.013233 |
| 8 5 6 6 | 1 10 1 1 | 81 90 | (-) 10405 | -0.013232 |
| 8 5 6 6 | 2 10 1 1 | 82 90 | (-) 10406 | 0.010560 |
| 8 5 6 6 | 3 10 1 1 | 83 90 | (-) 10407 | 0.006229 |
| 8 5 6 6 | 2 11 1 1 | 82 91 | (-) 10522 | 0.006229 |
| 3 1 2 1 | 6 4 1 2 | 22 31 | (+) 15998 | -0.006328 |
| 6 1 7 1 | 11 5 1 2 | 80 32 | (+) 16140 | 0.005224 |
| 4 2 1 2 | 3 4 2 1 | 11 58 | (+) 18255 | -0.005224 |
| 2 2 3 2 | 6 2 1 1 | 37 56 | (+) 18113 | 0.006328 |
| 4 5 1 5 | 2 9 2 1 | 10 93 | (+) 21194 | 0.010845 |
| 4 5 1 5 | 2 9 2 1 | 10 93 | (-) 21194 | -0.013698 |
| 4 5 1 5 | 4 9 2 1 | 12 93 | (+) 21196 | -0.006736 |
| 4 5 1 5 | 4 9 2 1 | 12 93 | (-) 21196 | 0.006751 |
| 3 5 2 5 | 9 8 1 1 | 25 92 | (-) 21125 | 0.005203 |
| 3 5 2 5 | 9 9 1 1 | 25 93 | (+) 21209 | -0.005358 |
| 3 5 2 5 | 9 9 1 1 | 25 93 | (-) 21209 | 0.011144 |
| 3 5 2 5 | 11 9 1 1 | 27 93 | (-) 21211 | -0.006767 |
| 8 5 5 5 | 6 8 1 1 | 52 92 | (+) 21152 | -0.007650 |
| 8 5 5 5 | 6 8 1 1 | 52 92 | (-) 21152 | 0.011650 |
| 8 5 5 5 | 7 8 1 1 | 53 92 | (+) 21153 | -0.006069 |
| 8 5 5 5 | 7 8 1 1 | 53 92 | (-) 21153 | 0.007870 |
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | 0.021187 |
| 8 5 5 5 | 8 9 1 1 | 54 93 | (-) 21238 | 0.009184 |
| 7 5 6 5 | 2 8 1 1 | 56 92 | (+) 21156 | 0.005235 |
| 7 5 6 5 | 2 8 1 1 | 56 92 | (-) 21156 | -0.006890 |
| 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | 0.016248 |
| 7 5 6 5 | 15 9 1 1 | 69 93 | (+) 21253 | -0.008072 |
| 7 5 6 5 | 15 9 1 1 | 69 93 | (-) 21253 | 0.007431 |
| 6 5 7 5 | 10 8 1 1 | 79 92 | (+) 21179 | 0.005067 |
| 6 5 7 5 | 10 8 1 1 | 79 92 | (-) 21179 | -0.015808 |
| 6 5 7 5 | 11 8 1 1 | 80 92 | (+) 21180 | -0.008264 |
| 6 5 7 5 | 12 8 1 1 | 81 92 | (-) 21181 | 0.008096 |
| 4 6 1 6 | 2 6 1 1 | 2 118 | (+) 23286 | -0.005235 |
| 4 6 1 6 | 2 6 1 1 | 2 118 | (-) 23286 | 0.006890 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | -0.021187 |
| 4 6 1 6 | 7 7 2 1 | 15 119 | (-) 23383 | -0.009184 |
| 3 6 2 6 | 9 6 1 1 | 25 118 | (+) 23309 | -0.010845 |
| 3 6 2 6 | 9 6 1 1 | 25 118 | (-) 23309 | 0.013698 |
| 3 6 2 6 | 11 6 1 1 | 27 118 | (+) 23311 | 0.006736 |
| 3 6 2 6 | 11 6 1 1 | 27 118 | (-) 23311 | -0.006751 |
| 2 6 3 6 | 9 6 1 1 | 40 118 | (+) 23324 | -0.005067 |
| 2 6 3 6 | 9 6 1 1 | 40 118 | (-) 23324 | 0.015808 |
| 2 6 3 6 | 10 6 1 1 | 41 118 | (+) 23325 | 0.008264 |
| 2 6 3 6 | 11 6 1 1 | 42 118 | (-) 23326 | -0.008096 |
| 7 6 6 6 | 1 5 1 1 | 55 117 | (-) 23255 | -0.005203 |
| 7 6 6 6 | 1 6 1 1 | 55 118 | (+) 23339 | 0.005358 |
| 7 6 6 6 | 1 6 1 1 | 55 118 | (-) 23339 | -0.011144 |
| 7 6 6 6 | 3 6 1 1 | 57 118 | (-) 23341 | 0.006767 |
| 7 6 6 6 | 3 8 1 1 | 57 120 | (+) 23509 | -0.008072 |
| 6 6 7 6 | 13 5 1 1 | 82 117 | (+) 23282 | 0.007650 |
| 6 6 7 6 | 13 5 1 1 | 82 117 | (-) 23282 | -0.011650 |
| 6 6 7 6 | 14 5 1 1 | 83 117 | (+) 23283 | 0.006069 |
| 6 6 7 6 | 14 5 1 1 | 83 117 | (-) 23283 | -0.007870 |
| 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | -0.016248 |
| 6 6 7 6 | 15 6 1 1 | 84 118 | (-) 23368 | -0.007431 |
| 4 1 6 6 | 1 9 1 1 | 82 90 | (-) 35790 | -0.005146 |
| 8 5 1 1 | 2 26 2 2 | 10 54 | (+) 43302 | -0.007757 |
| 8 5 1 1 | 2 26 2 2 | 10 54 | (-) 43302 | 0.007567 |
| 8 5 1 1 | 3 26 2 2 | 11 54 | (+) 43303 | 0.017717 |
| 8 5 1 1 | 3 26 2 2 | 11 54 | (-) 43303 | -0.020325 |
| 8 5 1 1 | 6 26 2 2 | 14 54 | (+) 43306 | -0.005053 |
| 8 5 1 1 | 6 26 2 2 | 14 54 | (-) 43306 | 0.006747 |
| 8 5 1 1 | 3 27 2 2 | 11 55 | (-) 43387 | 0.007406 |
| 8 5 1 1 | 4 27 2 2 | 12 55 | (-) 43388 | 0.006239 |
| 8 5 1 1 | 5 27 2 2 | 13 55 | (-) 43389 | -0.005742 |
| 7 5 2 1 | 5 28 1 1 | 21 28 | (-) 41129 | 0.006135 |
| 7 5 2 1 | 6 28 1 1 | 22 28 | (-) 41130 | -0.007374 |
| 7 5 2 1 | 7 1 1 2 | 23 29 | (-) 41215 | 0.006245 |
| 7 5 2 1 | 10 27 1 2 | 26 55 | (-) 43402 | 0.010341 |
| 7 5 2 1 | 11 27 1 2 | 27 55 | (-) 43403 | 0.008054 |
| 7 5 2 1 | 12 27 1 2 | 28 55 | (-) 43404 | -0.008120 |
| 4 5 5 1 | 3 28 1 1 | 49 28 | (+) 41157 | 0.007757 |
| 4 5 5 1 | 3 28 1 1 | 49 28 | (-) 41157 | -0.007567 |
| 4 5 5 1 | 4 28 1 1 | 50 28 | (+) 41158 | -0.017717 |
| 4 5 5 1 | 4 28 1 1 | 50 28 | (-) 41158 | 0.020325 |
| 4 5 5 1 | 7 28 1 1 | 53 28 | (+) 41161 | 0.005053 |
| 4 5 5 1 | 7 28 1 1 | 53 28 | (-) 41161 | -0.006747 |
| 4 5 5 1 | 4 1 1 2 | 50 29 | (-) 41242 | -0.010341 |
| 4 5 5 1 | 5 1 1 2 | 51 29 | (-) 41243 | -0.008054 |
| 4 5 5 1 | 6 1 1 2 | 52 29 | (-) 41244 | 0.008120 |
| 4 5 5 1 | 7 26 1 2 | 53 54 | (-) 43345 | -0.007711 |
| 4 5 5 1 | 8 26 1 2 | 54 54 | (-) 43346 | -0.004534 |
| 3 5 6 1 | 11 1 1 2 | 65 29 | (-) 41257 | -0.007406 |
| 3 5 6 1 | 12 1 1 2 | 66 29 | (-) 41258 | -0.006239 |
| 3 5 6 1 | 13 1 1 2 | 67 29 | (-) 41259 | 0.005742 |
| 3 5 6 1 | 12 25 1 2 | 66 53 | (-) 43274 | -0.006135 |
| 3 5 6 1 | 13 25 1 2 | 67 53 | (-) 43275 | 0.007374 |
| 3 5 6 1 | 14 26 1 2 | 68 54 | (-) 43360 | -0.006245 |
| 2 5 7 1 | 8 28 1 1 | 77 28 | (-) 41185 | 0.007711 |
| 2 5 7 1 | 9 28 1 1 | 78 28 | (-) 41186 | 0.004534 |
| 7 1 2 5 | 7 7 1 1 | 23 93 | (-) 46591 | -0.005363 |
| 3 2 6 6 | 14 5 1 1 | 68 118 | (-) 48736 | 0.005363 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.198801
Printed all double excitations greater than 0.004374
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.2157 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2578 %
Double Excitation Contribution (+/-): 0.4997 % / 1.2425 %
||T1||/||T2|| : 7.5099
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 | 32 | | 0.687084 |
| 3 2 | 1 1 | 17 | | 0.687145 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 2 1 1 2 | 82 16 | (+) 1822 | 0.029560 |
| 3 5 1 6 | 1 10 2 1 | 16 90 | (+) 10340 | 0.029558 |
| 7 1 2 5 | 8 7 1 1 | 24 93 | (-) 46592 | 0.037403 |
| 3 2 6 6 | 15 5 1 1 | 69 118 | (-) 48737 | 0.037400 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.198250
Printed all double excitations greater than 0.026399
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54417
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 0.6837469837 18.6057018765
2 0.7069538593 19.2371930830
3 0.8959731332 24.3806691697
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.496493592545278
@@ 5 2 -198.473286717010239
@@ 5 3 -198.284267443054802
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.6057 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5400 %
Double Excitation Contribution : 3.4600 %
||T1||/||T2|| : 5.2822
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 | 114 | | 0.692115 |
| 3 7 | 1 1 | 129 | | -0.692115 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 26 3 1 2 | 26 30 | 4173 | -0.041494 |
| 5 1 1 1 | 13 3 2 2 | 41 30 | 4188 | 0.041494 |
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | 0.054425 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.042928 |
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.054425 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.042928 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.196510
Printed all double excitations greater than 0.037202
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.2372 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3143 %
Double Excitation Contribution : 3.6857 %
||T1||/||T2|| : 5.1120
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 | 114 | | 0.674397 |
| 3 7 | 1 1 | 129 | | 0.674397 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 26 3 1 2 | 26 30 | 4173 | -0.042567 |
| 5 1 1 1 | 13 3 2 2 | 41 30 | 4188 | -0.042567 |
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | 0.052455 |
| 1 6 5 6 | 14 1 1 1 | 100 113 | 16116 | 0.038455 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.040028 |
| 6 7 2 7 | 14 1 1 1 | 70 128 | 18231 | 0.038455 |
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | 0.052455 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | -0.040028 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.196280
Printed all double excitations greater than 0.038396
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.3807 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4230 %
Double Excitation Contribution : 3.5770 %
||T1||/||T2|| : 5.1920
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 29 | | 0.928263 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 28 3 2 2 | 56 30 | 4203 | -0.077274 |
| 3 1 7 1 | 15 1 1 2 | 143 28 | 4004 | -0.050933 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9329
Printed all single excitations greater than 0.196390
Printed all double excitations greater than 0.037826
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108691
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 0.6500242165 17.6880587004
2 0.6718764206 18.2826874215
3 0.7817793185 21.2732974035
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.530216359790671
@@ 5 2 -198.508364155709302
@@ 5 3 -198.398461257755201
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.6881 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0080 %
Double Excitation Contribution (+/-): 0.3406 % / 0.6515 %
||T1||/||T2|| : 9.9902
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 | 114 | | 0.693723 |
| 3 7 | 1 1 | 129 | | 0.693723 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | -0.020445 |
| 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | -0.020445 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.199006
Printed all double excitations greater than 0.019920
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2827 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9080 %
Double Excitation Contribution (+/-): 0.2990 % / 0.7931 %
||T1||/||T2|| : 9.5169
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 | 114 | | -0.698968 |
| 3 7 | 1 1 | 129 | | 0.698968 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | 0.021023 |
| 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | -0.021023 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.198905
Printed all double excitations greater than 0.020900
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.2733 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1956 %
Double Excitation Contribution (+/-): 0.1988 % / 0.6056 %
||T1||/||T2|| : 11.1047
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 29 | | 0.799588 |
| 5 1 | 2 2 | 30 | | -0.577323 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | -0.019185 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.199194
Printed all double excitations greater than 0.017938
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 52664
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 0.5901284369 16.0582116310
2 0.7634829824 20.7754287717
3 0.8343197787 22.7029960532
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.590112139321292
@@ 6 2 -198.416757593877804
@@ 6 3 -198.345920797533978
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0582 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3654 %
Double Excitation Contribution : 3.6346 %
||T1||/||T2|| : 5.1491
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 | 82 | | 0.965600 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 20 9 1 2 | 106 24 | 3395 | -0.057397 |
| 2 5 6 6 | 13 12 1 1 | 126 92 | 13139 | 0.040095 |
| 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.058389 |
| 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | -0.043400 |
| 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | 0.043575 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.196332
Printed all double excitations greater than 0.038129
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.7754 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0837 %
Double Excitation Contribution : 3.9163 %
||T1||/||T2|| : 4.9532
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 | 83 | | 0.940003 |
| 5 2 | 1 1 | 31 | | 0.224533 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 21 9 1 2 | 107 24 | 3396 | -0.054019 |
| 5 5 2 5 | 11 18 1 1 | 41 102 | 28345 | -0.057877 |
| 5 5 2 5 | 26 18 1 1 | 56 102 | 28360 | -0.045414 |
| 1 5 6 5 | 18 17 1 1 | 99 101 | 28287 | 0.042855 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.196045
Printed all double excitations greater than 0.039580
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.7030 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6908 %
Double Excitation Contribution : 5.3092 %
||T1||/||T2|| : 4.2232
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 | 83 | | -0.214999 |
| 5 2 | 1 1 | 31 | | 0.808151 |
| 5 2 | 2 1 | 32 | | -0.480590 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.052582 |
| 5 2 1 1 | 13 10 1 2 | 13 25 | 3445 | -0.092424 |
| 5 2 1 1 | 14 10 1 2 | 14 25 | 3446 | 0.052124 |
| 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | 0.055851 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.194618
Printed all double excitations greater than 0.046084
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 105212
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 0.5762796562 15.6813671371
2 0.7585540524 20.6413057650
3 0.7903078617 21.5053708685
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.603960920076531
@@ 6 2 -198.421686523829720
@@ 6 3 -198.389932714584944
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6814 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8692 %
Double Excitation Contribution (+/-): 0.3203 % / 0.8105 %
||T1||/||T2|| : 9.3506
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 | 82 | | 0.978492 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 20 9 1 2 | 106 24 | (-) 3395 | -0.028942 |
| 6 1 1 1 | 7 12 2 2 | 22 39 | (+) 21018 | 0.024913 |
| 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | 0.025573 |
| 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | 0.022366 |
| 2 5 5 5 | 7 16 1 1 | 73 100 | (-) 28145 | -0.023314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.198866
Printed all double excitations greater than 0.021268
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.6413 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7855 %
Double Excitation Contribution (+/-): 0.2958 % / 0.9187 %
||T1||/||T2|| : 9.0189
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 | 83 | | 0.916472 |
| 5 2 | 1 1 | 31 | | 0.343387 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 21 9 1 2 | 107 24 | (-) 3396 | -0.026932 |
| 5 5 2 5 | 11 18 1 1 | 41 102 | (-) 28345 | 0.026070 |
| 5 5 2 5 | 26 18 1 1 | 56 102 | (-) 28360 | 0.022297 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.198782
Printed all double excitations greater than 0.022041
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.5054 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5782 %
Double Excitation Contribution (+/-): 0.3304 % / 1.0914 %
||T1||/||T2|| : 8.3268
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 | 83 | | -0.359003 |
| 5 2 | 1 1 | 31 | | 0.729625 |
| 5 2 | 2 1 | 32 | | -0.544476 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 13 9 2 2 | 41 24 | (+) 3330 | 0.024762 |
| 5 2 1 1 | 13 10 1 2 | 13 25 | (-) 3445 | -0.042232 |
| 5 5 1 6 | 5 13 2 1 | 33 93 | (-) 13189 | 0.024232 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.198573
Printed all double excitations greater than 0.023848
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 52664
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 0.5901284369 16.0582116310
2 0.7634829824 20.7754287717
3 0.8343197787 22.7029960532
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.590112139321235
@@ 7 2 -198.416757593877776
@@ 7 3 -198.345920797533978
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0582 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3654 %
Double Excitation Contribution : 3.6346 %
||T1||/||T2|| : 5.1491
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 | 90 | | 0.965600 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 1 9 1 2 | 114 24 | 3403 | -0.057397 |
| 5 5 1 7 | 15 17 1 1 | 15 105 | 14887 | 0.040095 |
| 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.058389 |
| 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | 0.043575 |
| 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | -0.043400 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.196332
Printed all double excitations greater than 0.038129
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.7754 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0837 %
Double Excitation Contribution : 3.9163 %
||T1||/||T2|| : 4.9532
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 | 91 | | 0.940003 |
| 5 3 | 1 1 | 39 | | 0.224533 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 2 9 1 2 | 115 24 | 3404 | -0.054019 |
| 7 5 1 5 | 2 28 2 1 | 17 112 | 39225 | -0.045414 |
| 8 5 2 5 | 2 28 1 1 | 32 112 | 39240 | -0.057877 |
| 1 5 7 5 | 1 27 1 1 | 90 111 | 39182 | 0.042855 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.196045
Printed all double excitations greater than 0.039580
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.7030 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6908 %
Double Excitation Contribution : 5.3092 %
||T1||/||T2|| : 4.2232
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 | 91 | | -0.214999 |
| 5 3 | 1 1 | 39 | | 0.808151 |
| 5 3 | 2 1 | 40 | | -0.480590 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.052582 |
| 5 3 1 1 | 21 10 1 2 | 21 25 | 3453 | -0.092424 |
| 5 3 1 1 | 22 10 1 2 | 22 25 | 3454 | 0.052124 |
| 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | 0.055851 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.194618
Printed all double excitations greater than 0.046084
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 105212
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 0.5762796562 15.6813671371
2 0.7585540524 20.6413057650
3 0.7903078617 21.5053708685
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.603960920076503
@@ 7 2 -198.421686523829692
@@ 7 3 -198.389932714584944
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6814 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8692 %
Double Excitation Contribution (+/-): 0.3203 % / 0.8105 %
||T1||/||T2|| : 9.3506
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 | 90 | | 0.978492 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 1 9 1 2 | 114 24 | (-) 3403 | -0.028942 |
| 1 1 7 1 | 25 21 1 2 | 114 48 | (+) 31898 | 0.024913 |
| 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | 0.025573 |
| 5 5 3 5 | 26 26 1 1 | 64 110 | (-) 39040 | -0.023314 |
| 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | 0.022366 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.198866
Printed all double excitations greater than 0.021268
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.6413 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7855 %
Double Excitation Contribution (+/-): 0.2958 % / 0.9187 %
||T1||/||T2|| : 9.0189
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 | 91 | | 0.916472 |
| 5 3 | 1 1 | 39 | | 0.343387 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 2 9 1 2 | 115 24 | (-) 3404 | -0.026932 |
| 7 5 1 5 | 2 28 2 1 | 17 112 | (-) 39225 | 0.022297 |
| 8 5 2 5 | 2 28 1 1 | 32 112 | (-) 39240 | 0.026070 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.198782
Printed all double excitations greater than 0.022041
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.5054 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5782 %
Double Excitation Contribution (+/-): 0.3304 % / 1.0914 %
||T1||/||T2|| : 8.3268
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 | 91 | | -0.359003 |
| 5 3 | 1 1 | 39 | | 0.729625 |
| 5 3 | 2 1 | 40 | | -0.544476 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 21 9 2 2 | 49 24 | (+) 3338 | 0.024762 |
| 5 3 1 1 | 21 10 1 2 | 21 25 | (-) 3453 | -0.042232 |
| 6 5 2 7 | 9 17 1 1 | 65 105 | (-) 14937 | 0.024232 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.198573
Printed all double excitations greater than 0.023848
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 50936
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 0.6837468504 18.6056982489
2 0.6869291087 18.6922919021
3 1.2048163849 32.7847215519
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.496493725860404
@@ 8 2 -198.493311467561824
@@ 8 3 -197.975424191371928
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.6057 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5399 %
Double Excitation Contribution : 3.4601 %
||T1||/||T2|| : 5.2822
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 | 70 | | 0.692115 |
| 3 6 | 1 1 | 55 | | 0.692115 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 22 2 1 1 | 22 18 | 2453 | -0.041494 |
| 5 3 1 2 | 9 2 2 1 | 37 18 | 2468 | -0.041494 |
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.038838 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | -0.038838 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.196509
Printed all double excitations greater than 0.037202
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.6923 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6808 %
Double Excitation Contribution : 3.3192 %
||T1||/||T2|| : 5.3970
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 | 70 | | 0.692438 |
| 3 6 | 1 1 | 55 | | -0.692438 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 22 2 1 1 | 22 18 | 2453 | 0.041475 |
| 5 3 1 2 | 9 2 2 1 | 37 18 | 2468 | -0.041475 |
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | 0.038288 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | -0.038288 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.196653
Printed all double excitations greater than 0.036437
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.7847 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7667 %
Double Excitation Contribution : 5.2333 %
||T1||/||T2|| : 4.2554
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 | 32 | | 0.685787 |
| 7 2 | 1 1 | 17 | | 0.685861 |
+-----------------------------------------------------------------------------+
| 6 3 2 2 | 4 2 1 1 | 60 18 | 2491 | -0.071256 |
| 7 3 3 2 | 4 2 1 1 | 75 18 | 2506 | -0.071249 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.194696
Printed all double excitations greater than 0.045753
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 101788
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 0.6718768027 18.2826978200
2 0.6874585491 18.7066987080
3 1.1971027510 32.5748228966
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.508363773569869
@@ 8 2 -198.492782027169625
@@ 8 3 -197.983137825258325
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.2827 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9079 %
Double Excitation Contribution (+/-): 0.2990 % / 0.7931 %
||T1||/||T2|| : 9.5168
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 | 70 | | 0.698969 |
| 3 6 | 1 1 | 55 | | 0.698969 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 22 2 1 1 | 22 18 | (-) 2453 | -0.021024 |
| 5 3 1 2 | 9 2 2 1 | 37 18 | (-) 2468 | -0.021024 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.198905
Printed all double excitations greater than 0.020901
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.7067 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8371 %
Double Excitation Contribution (+/-): 0.3182 % / 0.8447 %
||T1||/||T2|| : 9.2192
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 | 70 | | 0.700098 |
| 3 6 | 1 1 | 55 | | -0.700098 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 17 1 1 1 | 17 1 | (-) 17 | 0.006448 |
| 5 4 1 1 | 4 1 2 1 | 32 1 | (-) 32 | -0.006448 |
| 1 4 5 1 | 15 1 1 1 | 101 1 | (-) 101 | -0.007823 |
| 2 4 6 1 | 3 1 1 1 | 116 1 | (-) 116 | 0.007823 |
| 5 3 1 2 | 22 2 1 1 | 22 18 | (-) 2453 | 0.021065 |
| 5 3 1 2 | 9 2 2 1 | 37 18 | (-) 2468 | -0.021065 |
| 5 3 1 2 | 3 4 1 1 | 3 20 | (-) 2720 | 0.006829 |
| 6 3 2 2 | 4 2 1 1 | 60 18 | (+) 2491 | 0.005474 |
| 6 3 2 2 | 4 2 1 1 | 60 18 | (-) 2491 | 0.005372 |
| 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | -0.008091 |
| 7 3 3 2 | 4 2 1 1 | 75 18 | (+) 2506 | -0.005474 |
| 7 3 3 2 | 4 2 1 1 | 75 18 | (-) 2506 | -0.005372 |
| 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.008091 |
| 2 3 6 2 | 6 1 1 1 | 119 17 | (-) 2407 | -0.004889 |
| 3 3 7 2 | 6 1 1 1 | 134 17 | (-) 2422 | 0.004889 |
| 3 3 7 2 | 3 3 1 1 | 131 19 | (-) 2705 | -0.006829 |
| 5 2 1 3 | 2 3 1 1 | 2 34 | (-) 4721 | 0.007219 |
| 5 2 1 3 | 17 3 1 1 | 17 34 | (-) 4736 | -0.005161 |
| 7 2 3 3 | 15 3 1 1 | 86 34 | (-) 4805 | 0.004578 |
| 7 2 3 3 | 3 12 1 1 | 74 43 | (-) 6080 | -0.004578 |
| 2 2 6 3 | 5 11 1 1 | 118 42 | (-) 5981 | 0.005161 |
| 3 2 7 3 | 5 11 1 1 | 133 42 | (-) 5996 | -0.007219 |
| 1 8 5 5 | 5 5 1 1 | 91 51 | (-) 7241 | 0.006473 |
| 1 8 5 5 | 20 5 1 1 | 106 51 | (-) 7256 | -0.006473 |
| 5 7 1 6 | 12 14 1 1 | 12 68 | (-) 9593 | -0.008231 |
| 5 7 1 6 | 27 14 1 1 | 27 68 | (+) 9608 | 0.006741 |
| 5 7 1 6 | 27 14 1 1 | 27 68 | (-) 9608 | 0.006723 |
| 6 7 2 6 | 15 13 1 1 | 71 67 | (-) 9509 | -0.010833 |
| 7 7 3 6 | 15 13 1 1 | 86 67 | (-) 9524 | 0.006573 |
| 1 7 5 6 | 10 14 1 1 | 96 68 | (-) 9677 | 0.008280 |
| 1 7 5 6 | 25 14 1 1 | 111 68 | (+) 9692 | -0.005075 |
| 1 7 5 6 | 25 14 1 1 | 111 68 | (-) 9692 | -0.005751 |
| 2 7 6 6 | 11 13 1 1 | 124 67 | (+) 9562 | 0.013395 |
| 2 7 6 6 | 12 13 1 1 | 125 67 | (+) 9563 | 0.007173 |
| 2 7 6 6 | 13 13 1 1 | 126 67 | (+) 9564 | 0.004329 |
| 5 6 1 7 | 16 7 2 1 | 44 76 | (-) 10769 | -0.006573 |
| 6 6 2 7 | 3 7 1 1 | 59 76 | (-) 10784 | 0.010833 |
| 6 6 2 7 | 13 8 1 1 | 69 77 | (+) 10937 | 0.005075 |
| 6 6 2 7 | 13 8 1 1 | 69 77 | (-) 10937 | 0.005751 |
| 7 6 3 7 | 13 8 1 1 | 84 77 | (-) 10952 | -0.008280 |
| 2 6 6 7 | 15 7 1 1 | 128 76 | (+) 10853 | -0.006741 |
| 2 6 6 7 | 15 7 1 1 | 128 76 | (-) 10853 | -0.006723 |
| 3 6 7 7 | 15 7 1 1 | 143 76 | (+) 10868 | 0.007407 |
| 3 6 7 7 | 15 7 1 1 | 143 76 | (-) 10868 | 0.008231 |
| 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | 0.008168 |
| 6 4 1 2 | 1 2 1 1 | 1 32 | (+) 15609 | 0.004394 |
| 6 4 1 2 | 1 2 2 1 | 16 32 | (+) 15624 | -0.018394 |
| 6 4 1 2 | 1 5 2 1 | 16 35 | (+) 15972 | 0.005107 |
| 6 7 1 5 | 2 2 2 1 | 17 67 | (-) 19685 | -0.005418 |
| 5 7 2 5 | 1 2 1 1 | 31 67 | (-) 19699 | -0.004856 |
| 5 7 2 5 | 9 2 1 1 | 39 67 | (+) 19707 | 0.005198 |
| 5 7 2 5 | 11 2 1 1 | 41 67 | (-) 19709 | -0.004856 |
| 2 7 5 5 | 15 2 1 1 | 81 67 | (-) 19749 | -0.004355 |
| 1 7 6 5 | 8 2 1 1 | 89 67 | (-) 19757 | 0.005171 |
| 1 7 6 5 | 9 2 1 1 | 90 67 | (-) 19758 | -0.005195 |
| 1 7 6 5 | 10 2 1 1 | 91 67 | (+) 19759 | -0.004475 |
| 1 7 6 5 | 11 2 1 1 | 92 67 | (-) 19760 | -0.004355 |
| 5 8 2 6 | 1 2 1 1 | 31 82 | (-) 21439 | 0.005032 |
| 5 8 2 6 | 9 2 1 1 | 39 82 | (-) 21447 | 0.004421 |
| 5 8 2 6 | 11 2 1 1 | 41 82 | (-) 21449 | 0.005032 |
| 1 8 6 6 | 9 2 1 1 | 90 82 | (+) 21498 | -0.007910 |
| 1 8 6 6 | 9 2 1 1 | 90 82 | (-) 21498 | 0.006702 |
| 1 8 6 6 | 9 3 1 1 | 90 83 | (+) 21614 | 0.004622 |
| 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | -0.008168 |
| 7 1 1 2 | 1 10 1 1 | 1 40 | (+) 29993 | -0.004394 |
| 7 1 1 2 | 1 10 2 1 | 16 40 | (+) 30008 | 0.018394 |
| 7 1 1 2 | 1 13 2 1 | 16 43 | (+) 30356 | -0.005107 |
| 7 6 1 5 | 2 2 2 1 | 17 67 | (-) 33141 | 0.005418 |
| 8 6 2 5 | 1 2 1 1 | 31 67 | (+) 33155 | -0.005198 |
| 8 6 2 5 | 3 2 1 1 | 33 67 | (-) 33157 | -0.004856 |
| 5 6 3 5 | 20 2 1 1 | 58 67 | (-) 33182 | 0.004856 |
| 3 6 5 5 | 15 2 1 1 | 81 67 | (-) 33205 | -0.005171 |
| 4 6 6 5 | 1 2 1 1 | 82 67 | (-) 33206 | 0.005195 |
| 4 6 6 5 | 2 2 1 1 | 83 67 | (+) 33207 | 0.004475 |
| 4 6 6 5 | 3 2 1 1 | 84 67 | (-) 33208 | -0.004355 |
| 1 6 7 5 | 20 2 1 1 | 109 67 | (-) 33233 | 0.004355 |
| 8 5 2 6 | 1 10 1 1 | 31 90 | (-) 35823 | -0.004421 |
| 8 5 2 6 | 3 10 1 1 | 33 90 | (-) 35825 | 0.005032 |
| 5 5 3 6 | 20 10 1 1 | 58 90 | (-) 35850 | -0.005032 |
| 4 5 6 6 | 1 10 1 1 | 82 90 | (-) 35874 | -0.006702 |
| 8 5 1 5 | 2 9 2 1 | 10 93 | (-) 46662 | 0.012773 |
| 8 5 1 5 | 4 9 2 1 | 12 93 | (-) 46664 | -0.007167 |
| 7 5 2 5 | 9 8 1 1 | 25 92 | (-) 46593 | -0.005484 |
| 7 5 2 5 | 9 9 1 1 | 25 93 | (-) 46677 | -0.009302 |
| 7 5 2 5 | 11 9 1 1 | 27 93 | (-) 46679 | 0.006502 |
| 6 5 3 5 | 11 12 1 1 | 42 96 | (+) 46946 | -0.007716 |
| 4 5 5 5 | 6 8 1 1 | 52 92 | (+) 46620 | 0.006670 |
| 4 5 5 5 | 6 8 1 1 | 52 92 | (-) 46620 | -0.011351 |
| 4 5 5 5 | 7 8 1 1 | 53 92 | (+) 46621 | 0.005752 |
| 4 5 5 5 | 7 8 1 1 | 53 92 | (-) 46621 | -0.006039 |
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | -0.018987 |
| 4 5 5 5 | 8 9 1 1 | 54 93 | (-) 46706 | -0.008428 |
| 3 5 6 5 | 2 8 1 1 | 56 92 | (+) 46624 | -0.004320 |
| 3 5 6 5 | 2 8 1 1 | 56 92 | (-) 46624 | 0.005903 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | (+) 46720 | 0.013395 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | -0.016508 |
| 3 5 6 5 | 15 9 1 1 | 69 93 | (+) 46721 | 0.007173 |
| 3 5 6 5 | 15 9 1 1 | 69 93 | (-) 46721 | -0.006644 |
| 2 5 7 5 | 10 8 1 1 | 79 92 | (-) 46647 | 0.017033 |
| 2 5 7 5 | 11 8 1 1 | 80 92 | (+) 46648 | 0.007407 |
| 2 5 7 5 | 12 8 1 1 | 81 92 | (-) 46649 | -0.008273 |
| 2 5 7 5 | 1 9 1 1 | 70 93 | (+) 46722 | 0.004329 |
| 8 6 1 6 | 2 6 1 1 | 2 118 | (+) 48754 | 0.004320 |
| 8 6 1 6 | 2 6 1 1 | 2 118 | (-) 48754 | -0.005903 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | 0.018987 |
| 8 6 1 6 | 7 7 2 1 | 15 119 | (-) 48851 | 0.008428 |
| 7 6 2 6 | 9 6 1 1 | 25 118 | (-) 48777 | -0.012773 |
| 7 6 2 6 | 11 6 1 1 | 27 118 | (-) 48779 | 0.007167 |
| 6 6 3 6 | 9 6 1 1 | 40 118 | (-) 48792 | -0.017033 |
| 6 6 3 6 | 11 6 1 1 | 42 118 | (-) 48794 | 0.008273 |
| 3 6 6 6 | 1 5 1 1 | 55 117 | (-) 48723 | 0.005484 |
| 3 6 6 6 | 1 6 1 1 | 55 118 | (-) 48807 | 0.009302 |
| 3 6 6 6 | 3 6 1 1 | 57 118 | (-) 48809 | -0.006502 |
| 3 6 6 6 | 3 9 1 1 | 57 121 | (+) 49061 | 0.007716 |
| 2 6 7 6 | 13 5 1 1 | 82 117 | (+) 48750 | -0.006670 |
| 2 6 7 6 | 13 5 1 1 | 82 117 | (-) 48750 | 0.011351 |
| 2 6 7 6 | 14 5 1 1 | 83 117 | (+) 48751 | -0.005752 |
| 2 6 7 6 | 14 5 1 1 | 83 117 | (-) 48751 | 0.006039 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | 0.016508 |
| 2 6 7 6 | 15 6 1 1 | 84 118 | (-) 48836 | 0.006644 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.198834
Printed all double excitations greater than 0.004313
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.5748 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1803 %
Double Excitation Contribution (+/-): 0.4815 % / 1.3383 %
||T1||/||T2|| : 7.3453
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 | 32 | | 0.696892 |
| 7 2 | 1 1 | 17 | | 0.696908 |
+-----------------------------------------------------------------------------+
| 6 3 2 2 | 4 2 1 1 | 60 18 | (+) 2491 | -0.028806 |
| 6 3 2 2 | 4 2 1 1 | 60 18 | (-) 2491 | -0.036486 |
| 7 3 3 2 | 4 2 1 1 | 75 18 | (+) 2506 | -0.028806 |
| 7 3 3 2 | 4 2 1 1 | 75 18 | (-) 2506 | -0.036485 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.198172
Printed all double excitations greater than 0.026979
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 142
Number of t2 amplitudes : 54733
Total number of amplitudes in ccsd : 54875
Iter. 1: Coupled cluster RSTAR energy : -199.1802405762704780
Iter. 1: Coupled cluster CC3 energy : -199.1948305785178377
Iter. 2: Coupled cluster CC3 energy : -199.1944468338568015
Iter. 3: Coupled cluster CC3 energy : -199.1946834229667616
Iter. 4: Coupled cluster CC3 energy : -199.1947156964741907
Iter. 5: Coupled cluster CC3 energy : -199.1947054641218529
Iter. 6: Coupled cluster CC3 energy : -199.1947064603016884
Iter. 7: Coupled cluster CC3 energy : -199.1947064572277100
CC3 energy converged to within 0.10D-07 is -199.194706457228
Final 2-norm of the CC vector function: 7.71841748D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.6399123921
Total RSTAR energy: -199.1802405763
Total CC3 energy: -199.1947064572
+--------------------------------------------+
! 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: 54875
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= 0.988199
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8440019974 22.9664626262
2 0.9034433271 24.5839434845
3 0.9868502181 26.8535604433
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.350704459791046
@@ 1 2 -198.291263130171359
@@ 1 3 -198.207856239095150
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.9665 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4337 %
Double Excitation Contribution : 4.5663 %
||T1||/||T2|| : 4.5716
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 | 113 | | -0.682434 |
| 7 7 | 1 1 | 128 | | 0.682434 |
+-----------------------------------------------------------------------------+
| 6 2 6 2 | 1 1 1 1 | 113 55 | 6383 | -0.044957 |
| 7 3 7 3 | 1 1 1 1 | 128 70 | 8198 | 0.044957 |
| 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | 0.051470 |
| 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | -0.051470 |
| 5 5 6 6 | 2 1 1 1 | 82 81 | 13555 | 0.049284 |
| 5 5 7 7 | 2 1 1 1 | 90 89 | 21033 | -0.049284 |
| 6 5 2 1 | 1 2 1 2 | 57 30 | 28921 | 0.044607 |
| 7 5 3 1 | 1 2 1 2 | 72 30 | 29881 | -0.044607 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.195380
Printed all double excitations greater than 0.042738
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.5839 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5368 %
Double Excitation Contribution : 6.4632 %
||T1||/||T2|| : 3.8042
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | -0.209061 |
| 6 6 | 1 1 | 113 | | 0.652070 |
| 7 7 | 1 1 | 128 | | 0.652070 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 128 113 | 8241 | -0.078841 |
| 5 5 6 6 | 2 1 1 1 | 82 81 | 13555 | -0.074252 |
| 5 5 7 7 | 2 1 1 1 | 90 89 | 21033 | -0.074252 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9546
Printed all single excitations greater than 0.193429
Printed all double excitations greater than 0.050846
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.8536 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5575 %
Double Excitation Contribution : 4.4425 %
||T1||/||T2|| : 4.6379
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.925495 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.045907 |
| 6 1 6 1 | 1 1 1 2 | 113 28 | 6356 | -0.054323 |
| 7 1 7 1 | 1 1 1 2 | 128 28 | 8156 | -0.054323 |
| 1 5 5 1 | 1 2 1 2 | 87 30 | 31066 | -0.063645 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9320
Printed all single excitations greater than 0.195507
Printed all double excitations greater than 0.042155
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= 0.986850
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.843999 22.966382
2 0.903439 24.583836
3 0.986848 26.853488
Converged root to diff. 0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -198.207858891547858
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.9664 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4337 %
Double Excitation Contribution : 4.5663 %
||T1||/||T2|| : 4.5716
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 | 113 | | -0.682434 |
| 7 7 | 1 1 | 128 | | 0.682434 |
+-----------------------------------------------------------------------------+
| 6 2 6 2 | 1 1 1 1 | 113 55 | 6383 | -0.044957 |
| 7 3 7 3 | 1 1 1 1 | 128 70 | 8198 | 0.044957 |
| 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | 0.051470 |
| 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | -0.051470 |
| 5 5 6 6 | 2 1 1 1 | 82 81 | 13555 | 0.049284 |
| 5 5 7 7 | 2 1 1 1 | 90 89 | 21033 | -0.049284 |
| 6 5 2 1 | 1 2 1 2 | 57 30 | 28921 | 0.044607 |
| 7 5 3 1 | 1 2 1 2 | 72 30 | 29881 | -0.044607 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.195380
Printed all double excitations greater than 0.042738
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.5838 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5368 %
Double Excitation Contribution : 6.4632 %
||T1||/||T2|| : 3.8042
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | -0.209054 |
| 6 6 | 1 1 | 113 | | 0.652071 |
| 7 7 | 1 1 | 128 | | 0.652071 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 128 113 | 8241 | -0.078841 |
| 5 5 6 6 | 2 1 1 1 | 82 81 | 13555 | -0.074252 |
| 5 5 7 7 | 2 1 1 1 | 90 89 | 21033 | -0.074252 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9546
Printed all single excitations greater than 0.193429
Printed all double excitations greater than 0.050846
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.8535 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5575 %
Double Excitation Contribution : 4.4425 %
||T1||/||T2|| : 4.6379
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.925496 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.045907 |
| 6 1 6 1 | 1 1 1 2 | 113 28 | 6356 | -0.054323 |
| 7 1 7 1 | 1 1 1 2 | 128 28 | 8156 | -0.054323 |
| 1 5 5 1 | 1 2 1 2 | 87 30 | 31066 | -0.063645 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9320
Printed all single excitations greater than 0.195507
Printed all double excitations greater than 0.042155
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= 0.903439
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.843916 22.964114
2 0.903354 24.581514
Converged root to diff. 0.000085 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -198.291352422431288
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.9641 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4765 %
Double Excitation Contribution : 4.5235 %
||T1||/||T2|| : 4.5942
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 | 113 | | -0.682584 |
| 7 7 | 1 1 | 128 | | 0.682584 |
+-----------------------------------------------------------------------------+
| 6 2 6 2 | 1 1 1 1 | 113 55 | 6383 | -0.044806 |
| 7 3 7 3 | 1 1 1 1 | 128 70 | 8198 | 0.044806 |
| 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | 0.051215 |
| 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | -0.051215 |
| 5 5 6 6 | 2 1 1 1 | 82 81 | 13555 | 0.048433 |
| 5 5 7 7 | 2 1 1 1 | 90 89 | 21033 | -0.048433 |
| 6 5 2 1 | 1 2 1 2 | 57 30 | 28921 | 0.044534 |
| 7 5 3 1 | 1 2 1 2 | 72 30 | 29881 | -0.044534 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.195424
Printed all double excitations greater than 0.042537
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.5815 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6388 %
Double Excitation Contribution : 6.3612 %
||T1||/||T2|| : 3.8367
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | -0.208903 |
| 6 6 | 1 1 | 113 | | 0.652529 |
| 7 7 | 1 1 | 128 | | 0.652529 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 128 113 | 8241 | -0.078309 |
| 5 5 6 6 | 2 1 1 1 | 82 81 | 13555 | -0.072634 |
| 5 5 7 7 | 2 1 1 1 | 90 89 | 21033 | -0.072634 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9549
Printed all single excitations greater than 0.193534
Printed all double excitations greater than 0.050443
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.843916
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.843859 22.962581
Converged root to diff. 0.000056 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -198.350847116722321
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.9626 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5049 %
Double Excitation Contribution : 4.4951 %
||T1||/||T2|| : 4.6094
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 | 113 | | -0.682690 |
| 7 7 | 1 1 | 128 | | 0.682690 |
+-----------------------------------------------------------------------------+
| 6 2 6 2 | 1 1 1 1 | 113 55 | 6383 | -0.044696 |
| 7 3 7 3 | 1 1 1 1 | 128 70 | 8198 | 0.044696 |
| 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | 0.051040 |
| 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | -0.051040 |
| 5 5 6 6 | 2 1 1 1 | 82 81 | 13555 | 0.047862 |
| 5 5 7 7 | 2 1 1 1 | 90 89 | 21033 | -0.047862 |
| 6 5 2 1 | 1 2 1 2 | 57 30 | 28921 | 0.044485 |
| 7 5 3 1 | 1 2 1 2 | 72 30 | 29881 | -0.044485 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.195453
Printed all double excitations greater than 0.042403
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 109608
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= 0.948814
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8046067480 21.8944633584
2 0.8305674828 22.6008908858
3 0.9488665220 25.8199714949
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.390099709204435
@@ 1 2 -198.364138974462094
@@ 1 3 -198.245839935198973
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.8945 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8788 %
Double Excitation Contribution (+/-): 0.5168 % / 0.6044 %
||T1||/||T2|| : 9.3908
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 | 113 | | 0.662936 |
| 7 7 | 1 1 | 128 | | 0.662936 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | -0.033765 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9381
Printed all single excitations greater than 0.198876
Printed all double excitations greater than 0.021178
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.6009 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6628 %
Double Excitation Contribution (+/-): 0.3551 % / 0.9822 %
||T1||/||T2|| : 8.5897
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 | 113 | | 0.686733 |
| 7 7 | 1 1 | 128 | | -0.686733 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | -0.041156 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.198658
Printed all double excitations greater than 0.023128
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.8200 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5646 %
Double Excitation Contribution (+/-): 0.4163 % / 1.0190 %
||T1||/||T2|| : 8.2866
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.954477 |
+-----------------------------------------------------------------------------+
| 6 1 6 1 | 1 1 1 2 | 113 28 | (-) 6356 | -0.028344 |
| 7 1 7 1 | 1 1 1 2 | 128 28 | (-) 8156 | -0.028344 |
| 1 5 5 1 | 1 2 1 2 | 87 30 | (-) 31066 | 0.036701 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9560
Printed all single excitations greater than 0.198559
Printed all double excitations greater than 0.023962
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= 0.948867
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.804607 21.894468
2 0.830568 22.600896
3 0.948867 25.819976
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -198.245839775465868
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.8945 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8788 %
Double Excitation Contribution (+/-): 0.5168 % / 0.6044 %
||T1||/||T2|| : 9.3908
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 | 113 | | 0.662936 |
| 7 7 | 1 1 | 128 | | 0.662936 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | -0.033765 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9381
Printed all single excitations greater than 0.198876
Printed all double excitations greater than 0.021178
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.6009 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6628 %
Double Excitation Contribution (+/-): 0.3551 % / 0.9822 %
||T1||/||T2|| : 8.5897
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 | 113 | | 0.686733 |
| 7 7 | 1 1 | 128 | | -0.686733 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | -0.041156 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.198658
Printed all double excitations greater than 0.023128
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.8200 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5646 %
Double Excitation Contribution (+/-): 0.4163 % / 1.0190 %
||T1||/||T2|| : 8.2866
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.954477 |
+-----------------------------------------------------------------------------+
| 6 1 6 1 | 1 1 1 2 | 113 28 | (-) 6356 | -0.028344 |
| 7 1 7 1 | 1 1 1 2 | 128 28 | (-) 8156 | -0.028344 |
| 1 5 5 1 | 1 2 1 2 | 87 30 | (-) 31066 | 0.036701 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9560
Printed all single excitations greater than 0.198559
Printed all double excitations greater than 0.023962
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= 0.830568
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.804419 21.889368
2 0.830401 22.596371
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= 0.830401
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.804419 21.889354
2 0.830401 22.596356
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -198.364305619916195
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.8894 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8866 %
Double Excitation Contribution (+/-): 0.5120 % / 0.6013 %
||T1||/||T2|| : 9.4244
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 | 113 | | 0.662987 |
| 7 7 | 1 1 | 128 | | 0.662987 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | -0.033489 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9382
Printed all single excitations greater than 0.198884
Printed all double excitations greater than 0.021103
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.5964 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6728 %
Double Excitation Contribution (+/-): 0.3526 % / 0.9747 %
||T1||/||T2|| : 8.6223
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 | 113 | | 0.686786 |
| 7 7 | 1 1 | 128 | | -0.686786 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | -0.040845 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.198668
Printed all double excitations greater than 0.023041
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.804419
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.804386 21.888454
Converged root to diff. 0.000033 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -198.390320548623578
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.8885 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8883 %
Double Excitation Contribution (+/-): 0.5111 % / 0.6007 %
||T1||/||T2|| : 9.4313
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 | 113 | | 0.662997 |
| 7 7 | 1 1 | 128 | | 0.662997 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | -0.033438 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9382
Printed all single excitations greater than 0.198885
Printed all double excitations greater than 0.021088
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 52664
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= 0.955925
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4829220273 13.1409768281
2 0.7184340839 19.5495858872
3 0.9537982816 25.9541715003
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.711784429936557
@@ 2 2 -198.476272373303686
@@ 2 3 -198.240908175594939
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1410 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2630 %
Double Excitation Contribution : 3.7370 %
||T1||/||T2|| : 5.0754
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 | 81 | | 0.860365 |
| 5 6 | 2 1 | 82 | | -0.456106 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 13 10 2 2 | 28 38 | 30536 | -0.059620 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.196227
Printed all double excitations greater than 0.038663
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.5496 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1349 %
Double Excitation Contribution : 4.8651 %
||T1||/||T2|| : 4.4220
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 | 81 | | 0.442441 |
| 5 6 | 2 1 | 82 | | 0.855660 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | -0.061872 |
| 1 5 2 5 | 17 15 1 1 | 47 99 | 11415 | 0.046606 |
| 4 5 3 5 | 5 15 1 1 | 62 99 | 11430 | 0.045109 |
| 6 5 5 5 | 12 15 1 1 | 77 99 | 11445 | -0.045794 |
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | -0.075687 |
| 5 5 2 1 | 25 11 1 2 | 55 39 | 30679 | -0.062385 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.195074
Printed all double excitations greater than 0.044114
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.9542 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6630 %
Double Excitation Contribution : 7.3370 %
||T1||/||T2|| : 3.5538
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 | 31 | | 0.944733 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 11 2 2 | 23 38 | 4315 | 0.058488 |
| 5 1 6 1 | 1 11 1 2 | 81 38 | 4373 | -0.062188 |
| 6 1 1 5 | 12 15 1 1 | 12 101 | 37828 | 0.064035 |
| 6 1 1 5 | 13 15 1 1 | 13 101 | 37829 | -0.122926 |
| 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | 0.067537 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.192523
Printed all double excitations greater than 0.054174
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= 0.953798
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.482921 13.140938
2 0.718432 19.549528
3 0.953795 25.954071
Converged root to diff. 0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -198.240911860247252
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1409 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2630 %
Double Excitation Contribution : 3.7370 %
||T1||/||T2|| : 5.0754
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 | 81 | | 0.860371 |
| 5 6 | 2 1 | 82 | | -0.456095 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 13 10 2 2 | 28 38 | 30536 | -0.059620 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.196227
Printed all double excitations greater than 0.038663
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.5495 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1349 %
Double Excitation Contribution : 4.8651 %
||T1||/||T2|| : 4.4221
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 | 81 | | 0.442422 |
| 5 6 | 2 1 | 82 | | 0.855670 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | -0.061871 |
| 1 5 2 5 | 17 15 1 1 | 47 99 | 11415 | 0.046605 |
| 4 5 3 5 | 5 15 1 1 | 62 99 | 11430 | 0.045108 |
| 6 5 5 5 | 12 15 1 1 | 77 99 | 11445 | -0.045793 |
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | -0.075686 |
| 5 5 2 1 | 25 11 1 2 | 55 39 | 30679 | -0.062386 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.195074
Printed all double excitations greater than 0.044114
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.9541 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6630 %
Double Excitation Contribution : 7.3370 %
||T1||/||T2|| : 3.5538
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 | 31 | | 0.944733 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 11 2 2 | 23 38 | 4315 | 0.058488 |
| 5 1 6 1 | 1 11 1 2 | 81 38 | 4373 | -0.062189 |
| 6 1 1 5 | 12 15 1 1 | 12 101 | 37828 | 0.064035 |
| 6 1 1 5 | 13 15 1 1 | 13 101 | 37829 | -0.122926 |
| 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | 0.067537 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.192523
Printed all double excitations greater than 0.054174
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= 0.718432
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.482892 13.140158
2 0.718407 19.548853
Converged root to diff. 0.000025 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -198.476299312453051
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1402 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3012 %
Double Excitation Contribution : 3.6988 %
||T1||/||T2|| : 5.1025
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 | 81 | | 0.861098 |
| 5 6 | 2 1 | 82 | | -0.455174 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 13 10 2 2 | 28 38 | 30536 | -0.059381 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.196266
Printed all double excitations greater than 0.038465
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.5489 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2254 %
Double Excitation Contribution : 4.7746 %
||T1||/||T2|| : 4.4659
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 | 81 | | 0.441218 |
| 5 6 | 2 1 | 82 | | 0.856824 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | -0.060401 |
| 1 5 2 5 | 17 15 1 1 | 47 99 | 11415 | 0.045787 |
| 4 5 3 5 | 5 15 1 1 | 62 99 | 11430 | 0.044264 |
| 6 5 5 5 | 12 15 1 1 | 77 99 | 11445 | -0.045280 |
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | -0.074179 |
| 5 5 2 1 | 25 11 1 2 | 55 39 | 30679 | -0.062225 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.195167
Printed all double excitations greater than 0.043702
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.482892
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.482886 13.139999
Converged root to diff. 0.000006 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -198.711820362890450
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1400 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3346 %
Double Excitation Contribution : 3.6654 %
||T1||/||T2|| : 5.1266
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 | 81 | | 0.861707 |
| 5 6 | 2 1 | 82 | | -0.454416 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 13 10 2 2 | 28 38 | 30536 | -0.059159 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.196300
Printed all double excitations greater than 0.038291
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 105212
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= 0.931862
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4288862829 11.6705894258
2 0.6941278389 18.8881793145
3 0.9303062046 25.3149195658
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.765820174347738
@@ 2 2 -198.500578618349465
@@ 2 3 -198.264400252647079
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6706 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8480 %
Double Excitation Contribution (+/-): 0.2856 % / 0.8664 %
||T1||/||T2|| : 9.2632
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 | 81 | | 0.819900 |
| 5 6 | 2 1 | 82 | | -0.544630 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | 0.028866 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.198845
Printed all double excitations greater than 0.021466
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.8882 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3700 %
Double Excitation Contribution (+/-): 0.4366 % / 1.1935 %
||T1||/||T2|| : 7.7684
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 | 81 | | 0.531696 |
| 5 6 | 2 1 | 82 | | 0.816204 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 4 16 1 1 | 4 100 | (+) 11488 | -0.027139 |
| 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | 0.033356 |
| 1 5 2 5 | 17 15 1 1 | 47 99 | (-) 11415 | -0.026439 |
| 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | 0.029894 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.198363
Printed all double excitations greater than 0.025535
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.3149 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5503 %
Double Excitation Contribution (+/-): 0.6792 % / 1.7704 %
||T1||/||T2|| : 6.3105
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 | 31 | | 0.941087 |
| 1 2 | 2 1 | 32 | | -0.200359 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 16 16 1 1 | 46 100 | (+) 11530 | 0.045673 |
| 6 1 1 5 | 12 15 1 1 | 12 101 | (-) 37828 | -0.031523 |
| 6 1 1 5 | 13 15 1 1 | 13 101 | (-) 37829 | 0.061301 |
| 1 1 6 5 | 16 15 1 1 | 97 101 | (-) 37913 | -0.040678 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.197535
Printed all double excitations greater than 0.031303
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= 0.930306
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.428884 11.670534
2 0.694123 18.888040
3 0.930300 25.314739
Converged root to diff. 0.000007 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -198.264406902265250
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6705 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8480 %
Double Excitation Contribution (+/-): 0.2856 % / 0.8664 %
||T1||/||T2|| : 9.2632
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 | 81 | | 0.819907 |
| 5 6 | 2 1 | 82 | | -0.544619 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | 0.028866 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.198845
Printed all double excitations greater than 0.021466
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.8880 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3700 %
Double Excitation Contribution (+/-): 0.4366 % / 1.1935 %
||T1||/||T2|| : 7.7684
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 | 81 | | 0.531681 |
| 5 6 | 2 1 | 82 | | 0.816214 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 4 16 1 1 | 4 100 | (+) 11488 | -0.027139 |
| 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | 0.033356 |
| 1 5 2 5 | 17 15 1 1 | 47 99 | (-) 11415 | -0.026439 |
| 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | 0.029894 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.198363
Printed all double excitations greater than 0.025535
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.3147 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5503 %
Double Excitation Contribution (+/-): 0.6792 % / 1.7704 %
||T1||/||T2|| : 6.3105
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 | 31 | | 0.941088 |
| 1 2 | 2 1 | 32 | | -0.200359 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 16 16 1 1 | 46 100 | (+) 11530 | 0.045673 |
| 6 1 1 5 | 12 15 1 1 | 12 101 | (-) 37828 | -0.031523 |
| 6 1 1 5 | 13 15 1 1 | 13 101 | (-) 37829 | 0.061301 |
| 1 1 6 5 | 16 15 1 1 | 97 101 | (-) 37913 | -0.040678 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.197535
Printed all double excitations greater than 0.031303
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= 0.694123
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.428899 11.670924
2 0.694011 18.885006
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= 0.694011
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.428898 11.670920
2 0.694011 18.884997
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 -198.500695549463416
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6709 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8594 %
Double Excitation Contribution (+/-): 0.2828 % / 0.8578 %
||T1||/||T2|| : 9.3098
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 | 81 | | 0.820574 |
| 5 6 | 2 1 | 82 | | -0.543745 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | 0.028742 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.198856
Printed all double excitations greater than 0.021360
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.8850 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4024 %
Double Excitation Contribution (+/-): 0.4271 % / 1.1705 %
||T1||/||T2|| : 7.8483
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 | 81 | | 0.530514 |
| 5 6 | 2 1 | 82 | | 0.817198 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 4 16 1 1 | 4 100 | (+) 11488 | -0.026426 |
| 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | 0.032597 |
| 1 5 2 5 | 17 15 1 1 | 47 99 | (-) 11415 | -0.026015 |
| 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | 0.029216 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.198396
Printed all double excitations greater than 0.025279
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.428898
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.428936 11.671933
Converged root to diff. -0.000037 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -198.765770793461229
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6719 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8706 %
Double Excitation Contribution (+/-): 0.2800 % / 0.8494 %
||T1||/||T2|| : 9.3565
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 | 81 | | 0.821203 |
| 5 6 | 2 1 | 82 | | -0.542924 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | 0.028622 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.198867
Printed all double excitations greater than 0.021255
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 52664
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= 0.955925
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4829220273 13.1409768281
2 0.7184340839 19.5495858872
3 0.9537982816 25.9541715003
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.711784429936557
@@ 3 2 -198.476272373303715
@@ 3 3 -198.240908175594939
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1410 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2630 %
Double Excitation Contribution : 3.7370 %
||T1||/||T2|| : 5.0754
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 | 89 | | 0.860365 |
| 5 7 | 2 1 | 90 | | -0.456106 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 12 20 1 2 | 12 48 | 31680 | -0.059620 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.196227
Printed all double excitations greater than 0.038663
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.5496 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1349 %
Double Excitation Contribution : 4.8651 %
||T1||/||T2|| : 4.4220
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 | 89 | | 0.442441 |
| 5 7 | 2 1 | 90 | | 0.855660 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 8 25 2 1 | 23 109 | 12551 | 0.045109 |
| 4 5 2 5 | 8 25 1 1 | 38 109 | 12566 | 0.046606 |
| 1 5 3 5 | 15 25 1 1 | 53 109 | 12581 | -0.045794 |
| 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | -0.061872 |
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | -0.075687 |
| 5 5 3 1 | 1 21 1 2 | 39 49 | 31823 | -0.062385 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.195074
Printed all double excitations greater than 0.044114
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.9542 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6630 %
Double Excitation Contribution : 7.3370 %
||T1||/||T2|| : 3.5538
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 | 39 | | 0.944733 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 14 21 1 2 | 14 48 | 5466 | 0.058488 |
| 7 1 5 1 | 7 21 1 2 | 72 48 | 5524 | -0.062188 |
| 1 1 7 5 | 23 24 1 1 | 112 110 | 38972 | 0.064035 |
| 1 1 7 5 | 24 24 1 1 | 113 110 | 38973 | -0.122926 |
| 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | 0.067537 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.192523
Printed all double excitations greater than 0.054174
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= 0.953798
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.482921 13.140938
2 0.718432 19.549528
3 0.953795 25.954071
Converged root to diff. 0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -198.240911860247252
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1409 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2630 %
Double Excitation Contribution : 3.7370 %
||T1||/||T2|| : 5.0754
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 | 89 | | 0.860371 |
| 5 7 | 2 1 | 90 | | -0.456095 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 12 20 1 2 | 12 48 | 31680 | -0.059620 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.196227
Printed all double excitations greater than 0.038663
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.5495 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1349 %
Double Excitation Contribution : 4.8651 %
||T1||/||T2|| : 4.4221
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 | 89 | | 0.442422 |
| 5 7 | 2 1 | 90 | | 0.855670 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 8 25 2 1 | 23 109 | 12551 | 0.045108 |
| 4 5 2 5 | 8 25 1 1 | 38 109 | 12566 | 0.046605 |
| 1 5 3 5 | 15 25 1 1 | 53 109 | 12581 | -0.045793 |
| 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | -0.061871 |
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | -0.075686 |
| 5 5 3 1 | 1 21 1 2 | 39 49 | 31823 | -0.062386 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.195074
Printed all double excitations greater than 0.044114
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.9541 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6630 %
Double Excitation Contribution : 7.3370 %
||T1||/||T2|| : 3.5538
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 | 39 | | 0.944733 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 14 21 1 2 | 14 48 | 5466 | 0.058488 |
| 7 1 5 1 | 7 21 1 2 | 72 48 | 5524 | -0.062189 |
| 1 1 7 5 | 23 24 1 1 | 112 110 | 38972 | 0.064035 |
| 1 1 7 5 | 24 24 1 1 | 113 110 | 38973 | -0.122926 |
| 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | 0.067537 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.192523
Printed all double excitations greater than 0.054174
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= 0.718432
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.482892 13.140158
2 0.718407 19.548853
Converged root to diff. 0.000025 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -198.476299312453051
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1402 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3012 %
Double Excitation Contribution : 3.6988 %
||T1||/||T2|| : 5.1025
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 | 89 | | 0.861098 |
| 5 7 | 2 1 | 90 | | -0.455174 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 12 20 1 2 | 12 48 | 31680 | -0.059381 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.196266
Printed all double excitations greater than 0.038465
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.5489 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2254 %
Double Excitation Contribution : 4.7746 %
||T1||/||T2|| : 4.4659
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 | 89 | | 0.441218 |
| 5 7 | 2 1 | 90 | | 0.856824 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 8 25 2 1 | 23 109 | 12551 | 0.044264 |
| 4 5 2 5 | 8 25 1 1 | 38 109 | 12566 | 0.045787 |
| 1 5 3 5 | 15 25 1 1 | 53 109 | 12581 | -0.045280 |
| 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | -0.060401 |
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | -0.074179 |
| 5 5 3 1 | 1 21 1 2 | 39 49 | 31823 | -0.062225 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.195167
Printed all double excitations greater than 0.043702
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.482892
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.482886 13.139999
Converged root to diff. 0.000006 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -198.711820362890450
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1400 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3346 %
Double Excitation Contribution : 3.6654 %
||T1||/||T2|| : 5.1266
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 | 89 | | 0.861707 |
| 5 7 | 2 1 | 90 | | -0.454416 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 12 20 1 2 | 12 48 | 31680 | -0.059159 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.196300
Printed all double excitations greater than 0.038291
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 105212
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= 0.931862
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4288862829 11.6705894258
2 0.6941278389 18.8881793145
3 0.9303062046 25.3149195658
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.765820174347766
@@ 3 2 -198.500578618349493
@@ 3 3 -198.264400252647079
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6706 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8480 %
Double Excitation Contribution (+/-): 0.2856 % / 0.8664 %
||T1||/||T2|| : 9.2632
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 | 89 | | 0.819900 |
| 5 7 | 2 1 | 90 | | -0.544630 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | 0.028866 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.198845
Printed all double excitations greater than 0.021466
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.8882 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3700 %
Double Excitation Contribution (+/-): 0.4366 % / 1.1935 %
||T1||/||T2|| : 7.7684
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 | 89 | | 0.531696 |
| 5 7 | 2 1 | 90 | | 0.816204 |
+-----------------------------------------------------------------------------+
| 4 5 2 5 | 8 25 1 1 | 38 109 | (-) 12566 | -0.026439 |
| 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | 0.033356 |
| 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | 0.029894 |
| 3 5 2 6 | 5 17 1 1 | 21 97 | (+) 24557 | 0.027139 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.198363
Printed all double excitations greater than 0.025535
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.3149 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5503 %
Double Excitation Contribution (+/-): 0.6792 % / 1.7704 %
||T1||/||T2|| : 6.3105
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 | 39 | | 0.941087 |
| 1 3 | 2 1 | 40 | | -0.200359 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 7 26 2 1 | 22 110 | (+) 12666 | 0.045673 |
| 1 1 7 5 | 23 24 1 1 | 112 110 | (-) 38972 | -0.031523 |
| 1 1 7 5 | 24 24 1 1 | 113 110 | (-) 38973 | 0.061301 |
| 1 1 7 5 | 7 25 1 1 | 96 111 | (-) 39072 | -0.040678 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.197535
Printed all double excitations greater than 0.031303
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= 0.930306
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.428884 11.670534
2 0.694123 18.888040
3 0.930300 25.314739
Converged root to diff. 0.000007 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -198.264406902265250
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6705 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8480 %
Double Excitation Contribution (+/-): 0.2856 % / 0.8664 %
||T1||/||T2|| : 9.2632
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 | 89 | | 0.819907 |
| 5 7 | 2 1 | 90 | | -0.544619 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | 0.028866 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.198845
Printed all double excitations greater than 0.021466
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.8880 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3700 %
Double Excitation Contribution (+/-): 0.4366 % / 1.1935 %
||T1||/||T2|| : 7.7684
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 | 89 | | 0.531681 |
| 5 7 | 2 1 | 90 | | 0.816214 |
+-----------------------------------------------------------------------------+
| 4 5 2 5 | 8 25 1 1 | 38 109 | (-) 12566 | -0.026439 |
| 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | 0.033356 |
| 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | 0.029894 |
| 3 5 2 6 | 5 17 1 1 | 21 97 | (+) 24557 | 0.027139 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.198363
Printed all double excitations greater than 0.025535
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.3147 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5503 %
Double Excitation Contribution (+/-): 0.6792 % / 1.7704 %
||T1||/||T2|| : 6.3105
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 | 39 | | 0.941088 |
| 1 3 | 2 1 | 40 | | -0.200359 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 7 26 2 1 | 22 110 | (+) 12666 | 0.045673 |
| 1 1 7 5 | 23 24 1 1 | 112 110 | (-) 38972 | -0.031523 |
| 1 1 7 5 | 24 24 1 1 | 113 110 | (-) 38973 | 0.061301 |
| 1 1 7 5 | 7 25 1 1 | 96 111 | (-) 39072 | -0.040678 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.197535
Printed all double excitations greater than 0.031303
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= 0.694123
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.428899 11.670924
2 0.694011 18.885006
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= 0.694011
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.428898 11.670920
2 0.694011 18.884997
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 -198.500695549463416
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6709 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8594 %
Double Excitation Contribution (+/-): 0.2828 % / 0.8578 %
||T1||/||T2|| : 9.3098
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 | 89 | | 0.820574 |
| 5 7 | 2 1 | 90 | | -0.543745 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | 0.028742 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.198856
Printed all double excitations greater than 0.021360
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.8850 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4024 %
Double Excitation Contribution (+/-): 0.4271 % / 1.1705 %
||T1||/||T2|| : 7.8483
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 | 89 | | 0.530514 |
| 5 7 | 2 1 | 90 | | 0.817198 |
+-----------------------------------------------------------------------------+
| 4 5 2 5 | 8 25 1 1 | 38 109 | (-) 12566 | -0.026015 |
| 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | 0.032597 |
| 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | 0.029216 |
| 3 5 2 6 | 5 17 1 1 | 21 97 | (+) 24557 | 0.026426 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.198396
Printed all double excitations greater than 0.025279
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.428898
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.428936 11.671933
Converged root to diff. -0.000037 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -198.765770793461229
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6719 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8706 %
Double Excitation Contribution (+/-): 0.2800 % / 0.8494 %
||T1||/||T2|| : 9.3565
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 | 89 | | 0.821203 |
| 5 7 | 2 1 | 90 | | -0.542924 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | 0.028622 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.198867
Printed all double excitations greater than 0.021255
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 50936
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= 1.043549
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8440606745 22.9680593091
2 0.8457655346 23.0144509146
3 0.9847361504 26.7960337345
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.350645782773711
@@ 4 2 -198.348940922590288
@@ 4 3 -198.209970306807634
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.9681 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6909 %
Double Excitation Contribution : 5.3091 %
||T1||/||T2|| : 4.2232
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 | 70 | | 0.679765 |
| 7 6 | 1 1 | 55 | | 0.679765 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 2 9 1 1 | 82 89 | 10290 | -0.049701 |
| 8 5 6 6 | 1 10 1 1 | 81 90 | 10405 | -0.049701 |
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | -0.053129 |
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | -0.049784 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | -0.053129 |
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | -0.049784 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.194619
Printed all double excitations greater than 0.046083
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.0145 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7295 %
Double Excitation Contribution : 4.2705 %
||T1||/||T2|| : 4.7346
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 | 70 | | -0.682389 |
| 7 6 | 1 1 | 55 | | 0.682389 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | -0.047110 |
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | -0.047110 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | 0.047110 |
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | 0.047110 |
| 8 5 1 1 | 3 26 2 2 | 11 54 | 43303 | 0.044475 |
| 4 5 5 1 | 4 28 1 1 | 50 28 | 41158 | -0.044475 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.195683
Printed all double excitations greater than 0.041330
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.7960 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.2159 %
Double Excitation Contribution : 98.7841 %
||T1||/||T2|| : 0.1109
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 | 32 | | -0.056496 |
| 3 2 | 1 1 | 17 | | -0.056496 |
| 6 7 | 1 1 | 70 | | 0.052744 |
| 7 6 | 1 1 | 55 | | 0.052744 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.660890 |
| 8 5 6 6 | 2 9 1 1 | 82 89 | 10290 | 0.469986 |
| 8 5 6 6 | 1 10 1 1 | 81 90 | 10405 | 0.469986 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9437
Printed all single excitations greater than 0.022053
Printed all double excitations greater than 0.198780
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= 0.984736
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.843997 22.966333
2 0.845681 23.012146
3 0.986881 26.854408
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= 0.986881
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.844001 22.966432
2 0.845685 23.012266
3 0.986804 26.852313
Converged root to diff. 0.000077 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -198.207902073634671
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.9664 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7292 %
Double Excitation Contribution : 5.2708 %
||T1||/||T2|| : 4.2394
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 | 70 | | 0.679906 |
| 7 6 | 1 1 | 55 | | 0.679906 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 2 9 1 1 | 82 89 | 10290 | -0.049093 |
| 8 5 6 6 | 1 10 1 1 | 81 90 | 10405 | -0.049093 |
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | -0.052957 |
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | -0.049594 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | -0.052957 |
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | -0.049594 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.194658
Printed all double excitations greater than 0.045916
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.0123 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7468 %
Double Excitation Contribution : 4.2532 %
||T1||/||T2|| : 4.7446
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 | 70 | | -0.682459 |
| 7 6 | 1 1 | 55 | | 0.682459 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | -0.046931 |
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | -0.046931 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | 0.046931 |
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | 0.046931 |
| 8 5 1 1 | 3 26 2 2 | 11 54 | 43303 | 0.044423 |
| 4 5 5 1 | 4 28 1 1 | 50 28 | 41158 | -0.044423 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.195701
Printed all double excitations greater than 0.041247
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.8523 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.2417 %
Double Excitation Contribution : 98.7583 %
||T1||/||T2|| : 0.1121
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 | 32 | | -0.058415 |
| 3 2 | 1 1 | 17 | | -0.058415 |
| 6 7 | 1 1 | 70 | | 0.051850 |
| 7 6 | 1 1 | 55 | | 0.051850 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.659255 |
| 8 5 6 6 | 2 9 1 1 | 82 89 | 10290 | 0.470610 |
| 8 5 6 6 | 1 10 1 1 | 81 90 | 10405 | 0.470610 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9433
Printed all single excitations greater than 0.022286
Printed all double excitations greater than 0.198754
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= 0.845685
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.843861 22.962620
2 0.845498 23.007174
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= 0.845498
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.843860 22.962612
2 0.845498 23.007164
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -198.349208693800733
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.9626 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8148 %
Double Excitation Contribution : 5.1852 %
||T1||/||T2|| : 4.2762
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 | 70 | | 0.680218 |
| 7 6 | 1 1 | 55 | | 0.680218 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 2 9 1 1 | 82 89 | 10290 | -0.047709 |
| 8 5 6 6 | 1 10 1 1 | 81 90 | 10405 | -0.047709 |
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | -0.052563 |
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | -0.049167 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | -0.052563 |
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | -0.049167 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.194746
Printed all double excitations greater than 0.045542
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.0072 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7857 %
Double Excitation Contribution : 4.2143 %
||T1||/||T2|| : 4.7675
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 | 70 | | -0.682610 |
| 7 6 | 1 1 | 55 | | 0.682610 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | -0.046516 |
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | -0.046516 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | 0.046516 |
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | 0.046516 |
| 8 5 1 1 | 3 26 2 2 | 11 54 | 43303 | 0.044302 |
| 4 5 5 1 | 4 28 1 1 | 50 28 | 41158 | -0.044302 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.195740
Printed all double excitations greater than 0.041057
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.843860
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.843858 22.962542
Converged root to diff. 0.000003 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -198.350848532564640
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.9625 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8148 %
Double Excitation Contribution : 5.1852 %
||T1||/||T2|| : 4.2762
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 | 70 | | 0.680218 |
| 7 6 | 1 1 | 55 | | 0.680218 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 2 9 1 1 | 82 89 | 10290 | -0.047709 |
| 8 5 6 6 | 1 10 1 1 | 81 90 | 10405 | -0.047709 |
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | -0.052563 |
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | -0.049167 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | -0.052563 |
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | -0.049167 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.194746
Printed all double excitations greater than 0.045542
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 101788
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= 1.036907
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8306988564 22.6044657452
2 0.8444736678 22.9792974300
3 0.9429992734 25.6603155370
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.364007600793315
@@ 4 2 -198.350232789417362
@@ 4 3 -198.251707183873378
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.6045 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6547 %
Double Excitation Contribution (+/-): 0.3570 % / 0.9883 %
||T1||/||T2|| : 8.5634
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 | 70 | | 0.686702 |
| 7 6 | 1 1 | 55 | | 0.686702 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 1 2 | 66 17 | (-) 1922 | 0.005621 |
| 7 1 5 2 | 1 1 1 1 | 66 31 | (-) 3546 | 0.005287 |
| 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 4474 | 0.005504 |
| 7 1 5 2 | 1 11 1 1 | 66 41 | (-) 4706 | 0.005012 |
| 3 6 1 5 | 2 1 2 1 | 17 66 | (-) 7557 | -0.005621 |
| 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 7571 | 0.005504 |
| 4 6 2 5 | 3 1 1 1 | 33 66 | (-) 7573 | 0.005012 |
| 1 6 3 5 | 20 1 1 1 | 58 66 | (-) 7598 | -0.005287 |
| 8 6 6 5 | 1 1 1 1 | 81 66 | (-) 7621 | 0.004757 |
| 8 6 6 5 | 2 1 1 1 | 82 66 | (-) 7622 | -0.005834 |
| 5 6 7 5 | 21 1 1 1 | 109 66 | (-) 7649 | -0.005555 |
| 7 5 5 6 | 1 1 1 1 | 66 81 | (-) 9346 | 0.005555 |
| 7 5 5 6 | 1 9 1 1 | 66 89 | (-) 10274 | -0.004757 |
| 7 5 5 6 | 1 10 1 1 | 66 90 | (-) 10390 | 0.005834 |
| 8 5 6 6 | 1 12 1 1 | 81 92 | (+) 10637 | -0.004818 |
| 3 1 2 1 | 6 4 1 2 | 22 31 | (+) 15998 | -0.006782 |
| 6 1 7 1 | 11 5 1 2 | 80 32 | (+) 16140 | 0.004868 |
| 4 2 1 2 | 3 4 2 1 | 11 58 | (+) 18255 | 0.004868 |
| 2 2 3 2 | 6 2 1 1 | 37 56 | (+) 18113 | -0.006782 |
| 4 5 1 5 | 2 9 2 1 | 10 93 | (+) 21194 | 0.013699 |
| 4 5 1 5 | 2 9 2 1 | 10 93 | (-) 21194 | -0.016371 |
| 4 5 1 5 | 4 9 2 1 | 12 93 | (+) 21196 | -0.007209 |
| 4 5 1 5 | 4 9 2 1 | 12 93 | (-) 21196 | 0.007136 |
| 3 5 2 5 | 9 8 1 1 | 25 92 | (-) 21125 | 0.005609 |
| 3 5 2 5 | 9 9 1 1 | 25 93 | (+) 21209 | -0.006453 |
| 3 5 2 5 | 9 9 1 1 | 25 93 | (-) 21209 | 0.012583 |
| 3 5 2 5 | 11 9 1 1 | 27 93 | (+) 21211 | 0.004853 |
| 3 5 2 5 | 11 9 1 1 | 27 93 | (-) 21211 | -0.007204 |
| 8 5 5 5 | 6 8 1 1 | 52 92 | (+) 21152 | -0.009683 |
| 8 5 5 5 | 6 8 1 1 | 52 92 | (-) 21152 | 0.013942 |
| 8 5 5 5 | 7 8 1 1 | 53 92 | (+) 21153 | -0.007255 |
| 8 5 5 5 | 7 8 1 1 | 53 92 | (-) 21153 | 0.009270 |
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | 0.022267 |
| 8 5 5 5 | 8 9 1 1 | 54 93 | (-) 21238 | 0.009449 |
| 7 5 6 5 | 2 8 1 1 | 56 92 | (+) 21156 | 0.005592 |
| 7 5 6 5 | 2 8 1 1 | 56 92 | (-) 21156 | -0.007302 |
| 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | 0.019159 |
| 7 5 6 5 | 15 9 1 1 | 69 93 | (+) 21253 | -0.007877 |
| 7 5 6 5 | 15 9 1 1 | 69 93 | (-) 21253 | 0.008028 |
| 6 5 7 5 | 10 8 1 1 | 79 92 | (+) 21179 | 0.006366 |
| 6 5 7 5 | 10 8 1 1 | 79 92 | (-) 21179 | -0.018229 |
| 6 5 7 5 | 11 8 1 1 | 80 92 | (+) 21180 | -0.008685 |
| 6 5 7 5 | 12 8 1 1 | 81 92 | (-) 21181 | 0.008374 |
| 4 6 1 6 | 2 6 1 1 | 2 118 | (+) 23286 | 0.005592 |
| 4 6 1 6 | 2 6 1 1 | 2 118 | (-) 23286 | -0.007302 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | 0.022267 |
| 4 6 1 6 | 7 7 2 1 | 15 119 | (-) 23383 | 0.009449 |
| 3 6 2 6 | 9 6 1 1 | 25 118 | (+) 23309 | 0.013699 |
| 3 6 2 6 | 9 6 1 1 | 25 118 | (-) 23309 | -0.016371 |
| 3 6 2 6 | 11 6 1 1 | 27 118 | (+) 23311 | -0.007209 |
| 3 6 2 6 | 11 6 1 1 | 27 118 | (-) 23311 | 0.007136 |
| 2 6 3 6 | 9 6 1 1 | 40 118 | (+) 23324 | 0.006366 |
| 2 6 3 6 | 9 6 1 1 | 40 118 | (-) 23324 | -0.018229 |
| 2 6 3 6 | 10 6 1 1 | 41 118 | (+) 23325 | -0.008685 |
| 2 6 3 6 | 11 6 1 1 | 42 118 | (-) 23326 | 0.008374 |
| 7 6 6 6 | 1 5 1 1 | 55 117 | (-) 23255 | 0.005609 |
| 7 6 6 6 | 1 6 1 1 | 55 118 | (+) 23339 | -0.006453 |
| 7 6 6 6 | 1 6 1 1 | 55 118 | (-) 23339 | 0.012583 |
| 7 6 6 6 | 3 6 1 1 | 57 118 | (+) 23341 | 0.004853 |
| 7 6 6 6 | 3 6 1 1 | 57 118 | (-) 23341 | -0.007204 |
| 7 6 6 6 | 3 8 1 1 | 57 120 | (+) 23509 | 0.007877 |
| 6 6 7 6 | 13 5 1 1 | 82 117 | (+) 23282 | -0.009683 |
| 6 6 7 6 | 13 5 1 1 | 82 117 | (-) 23282 | 0.013942 |
| 6 6 7 6 | 14 5 1 1 | 83 117 | (+) 23283 | -0.007255 |
| 6 6 7 6 | 14 5 1 1 | 83 117 | (-) 23283 | 0.009270 |
| 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | 0.019159 |
| 6 6 7 6 | 15 6 1 1 | 84 118 | (-) 23368 | 0.008028 |
| 8 5 1 1 | 2 26 2 2 | 10 54 | (+) 43302 | 0.008583 |
| 8 5 1 1 | 2 26 2 2 | 10 54 | (-) 43302 | -0.008414 |
| 8 5 1 1 | 3 26 2 2 | 11 54 | (+) 43303 | -0.019408 |
| 8 5 1 1 | 3 26 2 2 | 11 54 | (-) 43303 | 0.022131 |
| 8 5 1 1 | 6 26 2 2 | 14 54 | (+) 43306 | 0.005197 |
| 8 5 1 1 | 6 26 2 2 | 14 54 | (-) 43306 | -0.006945 |
| 8 5 1 1 | 3 27 2 2 | 11 55 | (-) 43387 | -0.008501 |
| 8 5 1 1 | 4 27 2 2 | 12 55 | (-) 43388 | -0.006935 |
| 8 5 1 1 | 5 27 2 2 | 13 55 | (-) 43389 | 0.006202 |
| 7 5 2 1 | 5 28 1 1 | 21 28 | (-) 41129 | 0.006457 |
| 7 5 2 1 | 6 28 1 1 | 22 28 | (-) 41130 | -0.007732 |
| 7 5 2 1 | 7 1 1 2 | 23 29 | (-) 41215 | 0.006815 |
| 7 5 2 1 | 10 27 1 2 | 26 55 | (-) 43402 | -0.011543 |
| 7 5 2 1 | 11 27 1 2 | 27 55 | (-) 43403 | -0.008572 |
| 7 5 2 1 | 12 27 1 2 | 28 55 | (-) 43404 | 0.008295 |
| 4 5 5 1 | 3 28 1 1 | 49 28 | (+) 41157 | 0.008583 |
| 4 5 5 1 | 3 28 1 1 | 49 28 | (-) 41157 | -0.008414 |
| 4 5 5 1 | 4 28 1 1 | 50 28 | (+) 41158 | -0.019408 |
| 4 5 5 1 | 4 28 1 1 | 50 28 | (-) 41158 | 0.022131 |
| 4 5 5 1 | 7 28 1 1 | 53 28 | (+) 41161 | 0.005197 |
| 4 5 5 1 | 7 28 1 1 | 53 28 | (-) 41161 | -0.006945 |
| 4 5 5 1 | 4 1 1 2 | 50 29 | (-) 41242 | -0.011543 |
| 4 5 5 1 | 5 1 1 2 | 51 29 | (-) 41243 | -0.008572 |
| 4 5 5 1 | 6 1 1 2 | 52 29 | (-) 41244 | 0.008295 |
| 4 5 5 1 | 7 26 1 2 | 53 54 | (-) 43345 | 0.006782 |
| 3 5 6 1 | 11 1 1 2 | 65 29 | (-) 41257 | -0.008501 |
| 3 5 6 1 | 12 1 1 2 | 66 29 | (-) 41258 | -0.006935 |
| 3 5 6 1 | 13 1 1 2 | 67 29 | (-) 41259 | 0.006202 |
| 3 5 6 1 | 12 25 1 2 | 66 53 | (-) 43274 | 0.006457 |
| 3 5 6 1 | 13 25 1 2 | 67 53 | (-) 43275 | -0.007732 |
| 3 5 6 1 | 14 26 1 2 | 68 54 | (-) 43360 | 0.006815 |
| 2 5 7 1 | 8 28 1 1 | 77 28 | (-) 41185 | 0.006782 |
| 7 1 2 5 | 7 7 1 1 | 23 93 | (-) 46591 | -0.005877 |
| 3 2 6 6 | 14 5 1 1 | 68 118 | (-) 48736 | -0.005877 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.198650
Printed all double excitations greater than 0.004640
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.9793 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1396 %
Double Excitation Contribution (+/-): 0.3801 % / 1.4803 %
||T1||/||T2|| : 7.2630
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 | 70 | | -0.691165 |
| 7 6 | 1 1 | 55 | | 0.691165 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | 0.030164 |
| 8 5 6 6 | 2 9 1 1 | 82 89 | (-) 10290 | -0.033968 |
| 8 5 6 6 | 1 10 1 1 | 81 90 | (-) 10405 | -0.033968 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.198131
Printed all double excitations greater than 0.027279
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.6603 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.9057 %
Double Excitation Contribution (+/-): 1.5695 % / 92.5248 %
||T1||/||T2|| : 0.2505
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 | 32 | | 0.073627 |
| 3 2 | 1 1 | 17 | | -0.073627 |
| 6 7 | 1 1 | 70 | | -0.154376 |
| 7 6 | 1 1 | 55 | | 0.154376 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | -0.653785 |
| 8 5 6 6 | 2 9 1 1 | 82 89 | (-) 10290 | 0.455390 |
| 8 5 6 6 | 1 10 1 1 | 81 90 | (-) 10405 | 0.455390 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9491
Printed all single excitations greater than 0.048603
Printed all double excitations greater than 0.194004
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= 0.942999
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.830556 22.600572
2 0.844385 22.976871
3 0.946693 25.760817
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= 0.946693
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.830568 22.600915
2 0.844396 22.977186
3 0.946552 25.756981
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= 0.946552
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.830568 22.600901
2 0.844396 22.977174
3 0.946557 25.757127
Converged root to diff. -0.000005 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -198.248149434327360
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.6009 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6631 %
Double Excitation Contribution (+/-): 0.3549 % / 0.9819 %
||T1||/||T2|| : 8.5908
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 | 70 | | 0.686746 |
| 7 6 | 1 1 | 55 | | 0.686746 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 1 2 | 66 17 | (-) 1922 | 0.005614 |
| 7 1 5 2 | 1 1 1 1 | 66 31 | (-) 3546 | 0.005278 |
| 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 4474 | 0.005479 |
| 7 1 5 2 | 1 11 1 1 | 66 41 | (-) 4706 | 0.005003 |
| 3 6 1 5 | 2 1 2 1 | 17 66 | (-) 7557 | -0.005614 |
| 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 7571 | 0.005479 |
| 4 6 2 5 | 3 1 1 1 | 33 66 | (-) 7573 | 0.005003 |
| 1 6 3 5 | 20 1 1 1 | 58 66 | (-) 7598 | -0.005278 |
| 8 6 6 5 | 1 1 1 1 | 81 66 | (-) 7621 | 0.004743 |
| 8 6 6 5 | 2 1 1 1 | 82 66 | (-) 7622 | -0.005820 |
| 5 6 7 5 | 21 1 1 1 | 109 66 | (-) 7649 | -0.005548 |
| 7 5 5 6 | 1 1 1 1 | 66 81 | (-) 9346 | 0.005548 |
| 7 5 5 6 | 1 9 1 1 | 66 89 | (-) 10274 | -0.004743 |
| 7 5 5 6 | 1 10 1 1 | 66 90 | (-) 10390 | 0.005820 |
| 8 5 6 6 | 1 12 1 1 | 81 92 | (+) 10637 | -0.004802 |
| 3 1 2 1 | 6 4 1 2 | 22 31 | (+) 15998 | -0.006767 |
| 6 1 7 1 | 11 5 1 2 | 80 32 | (+) 16140 | 0.004863 |
| 4 2 1 2 | 3 4 2 1 | 11 58 | (+) 18255 | 0.004863 |
| 2 2 3 2 | 6 2 1 1 | 37 56 | (+) 18113 | -0.006767 |
| 4 5 1 5 | 2 9 2 1 | 10 93 | (+) 21194 | 0.013604 |
| 4 5 1 5 | 2 9 2 1 | 10 93 | (-) 21194 | -0.016279 |
| 4 5 1 5 | 4 9 2 1 | 12 93 | (+) 21196 | -0.007200 |
| 4 5 1 5 | 4 9 2 1 | 12 93 | (-) 21196 | 0.007132 |
| 3 5 2 5 | 9 8 1 1 | 25 92 | (-) 21125 | 0.005596 |
| 3 5 2 5 | 9 9 1 1 | 25 93 | (+) 21209 | -0.006428 |
| 3 5 2 5 | 9 9 1 1 | 25 93 | (-) 21209 | 0.012543 |
| 3 5 2 5 | 11 9 1 1 | 27 93 | (+) 21211 | 0.004840 |
| 3 5 2 5 | 11 9 1 1 | 27 93 | (-) 21211 | -0.007191 |
| 8 5 5 5 | 6 8 1 1 | 52 92 | (+) 21152 | -0.009619 |
| 8 5 5 5 | 6 8 1 1 | 52 92 | (-) 21152 | 0.013866 |
| 8 5 5 5 | 7 8 1 1 | 53 92 | (+) 21153 | -0.007219 |
| 8 5 5 5 | 7 8 1 1 | 53 92 | (-) 21153 | 0.009226 |
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | 0.022129 |
| 8 5 5 5 | 8 9 1 1 | 54 93 | (-) 21238 | 0.009442 |
| 7 5 6 5 | 2 8 1 1 | 56 92 | (+) 21156 | 0.005588 |
| 7 5 6 5 | 2 8 1 1 | 56 92 | (-) 21156 | -0.007296 |
| 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | 0.019028 |
| 7 5 6 5 | 15 9 1 1 | 69 93 | (+) 21253 | -0.007868 |
| 7 5 6 5 | 15 9 1 1 | 69 93 | (-) 21253 | 0.008021 |
| 6 5 7 5 | 10 8 1 1 | 79 92 | (+) 21179 | 0.006331 |
| 6 5 7 5 | 10 8 1 1 | 79 92 | (-) 21179 | -0.018136 |
| 6 5 7 5 | 11 8 1 1 | 80 92 | (+) 21180 | -0.008671 |
| 6 5 7 5 | 12 8 1 1 | 81 92 | (-) 21181 | 0.008369 |
| 4 6 1 6 | 2 6 1 1 | 2 118 | (+) 23286 | 0.005588 |
| 4 6 1 6 | 2 6 1 1 | 2 118 | (-) 23286 | -0.007296 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | 0.022129 |
| 4 6 1 6 | 7 7 2 1 | 15 119 | (-) 23383 | 0.009442 |
| 3 6 2 6 | 9 6 1 1 | 25 118 | (+) 23309 | 0.013604 |
| 3 6 2 6 | 9 6 1 1 | 25 118 | (-) 23309 | -0.016279 |
| 3 6 2 6 | 11 6 1 1 | 27 118 | (+) 23311 | -0.007200 |
| 3 6 2 6 | 11 6 1 1 | 27 118 | (-) 23311 | 0.007132 |
| 2 6 3 6 | 9 6 1 1 | 40 118 | (+) 23324 | 0.006331 |
| 2 6 3 6 | 9 6 1 1 | 40 118 | (-) 23324 | -0.018136 |
| 2 6 3 6 | 10 6 1 1 | 41 118 | (+) 23325 | -0.008671 |
| 2 6 3 6 | 11 6 1 1 | 42 118 | (-) 23326 | 0.008369 |
| 7 6 6 6 | 1 5 1 1 | 55 117 | (-) 23255 | 0.005596 |
| 7 6 6 6 | 1 6 1 1 | 55 118 | (+) 23339 | -0.006428 |
| 7 6 6 6 | 1 6 1 1 | 55 118 | (-) 23339 | 0.012543 |
| 7 6 6 6 | 3 6 1 1 | 57 118 | (+) 23341 | 0.004840 |
| 7 6 6 6 | 3 6 1 1 | 57 118 | (-) 23341 | -0.007191 |
| 7 6 6 6 | 3 8 1 1 | 57 120 | (+) 23509 | 0.007868 |
| 6 6 7 6 | 13 5 1 1 | 82 117 | (+) 23282 | -0.009619 |
| 6 6 7 6 | 13 5 1 1 | 82 117 | (-) 23282 | 0.013866 |
| 6 6 7 6 | 14 5 1 1 | 83 117 | (+) 23283 | -0.007219 |
| 6 6 7 6 | 14 5 1 1 | 83 117 | (-) 23283 | 0.009226 |
| 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | 0.019028 |
| 6 6 7 6 | 15 6 1 1 | 84 118 | (-) 23368 | 0.008021 |
| 8 5 1 1 | 2 26 2 2 | 10 54 | (+) 43302 | 0.008562 |
| 8 5 1 1 | 2 26 2 2 | 10 54 | (-) 43302 | -0.008395 |
| 8 5 1 1 | 3 26 2 2 | 11 54 | (+) 43303 | -0.019369 |
| 8 5 1 1 | 3 26 2 2 | 11 54 | (-) 43303 | 0.022089 |
| 8 5 1 1 | 6 26 2 2 | 14 54 | (+) 43306 | 0.005199 |
| 8 5 1 1 | 6 26 2 2 | 14 54 | (-) 43306 | -0.006945 |
| 8 5 1 1 | 3 27 2 2 | 11 55 | (-) 43387 | -0.008449 |
| 8 5 1 1 | 4 27 2 2 | 12 55 | (-) 43388 | -0.006921 |
| 8 5 1 1 | 5 27 2 2 | 13 55 | (-) 43389 | 0.006198 |
| 7 5 2 1 | 5 28 1 1 | 21 28 | (-) 41129 | 0.006447 |
| 7 5 2 1 | 6 28 1 1 | 22 28 | (-) 41130 | -0.007726 |
| 7 5 2 1 | 7 1 1 2 | 23 29 | (-) 41215 | 0.006793 |
| 7 5 2 1 | 10 27 1 2 | 26 55 | (-) 43402 | -0.011486 |
| 7 5 2 1 | 11 27 1 2 | 27 55 | (-) 43403 | -0.008557 |
| 7 5 2 1 | 12 27 1 2 | 28 55 | (-) 43404 | 0.008290 |
| 4 5 5 1 | 3 28 1 1 | 49 28 | (+) 41157 | 0.008562 |
| 4 5 5 1 | 3 28 1 1 | 49 28 | (-) 41157 | -0.008395 |
| 4 5 5 1 | 4 28 1 1 | 50 28 | (+) 41158 | -0.019369 |
| 4 5 5 1 | 4 28 1 1 | 50 28 | (-) 41158 | 0.022089 |
| 4 5 5 1 | 7 28 1 1 | 53 28 | (+) 41161 | 0.005199 |
| 4 5 5 1 | 7 28 1 1 | 53 28 | (-) 41161 | -0.006945 |
| 4 5 5 1 | 4 1 1 2 | 50 29 | (-) 41242 | -0.011486 |
| 4 5 5 1 | 5 1 1 2 | 51 29 | (-) 41243 | -0.008557 |
| 4 5 5 1 | 6 1 1 2 | 52 29 | (-) 41244 | 0.008290 |
| 4 5 5 1 | 7 26 1 2 | 53 54 | (-) 43345 | 0.006758 |
| 3 5 6 1 | 11 1 1 2 | 65 29 | (-) 41257 | -0.008449 |
| 3 5 6 1 | 12 1 1 2 | 66 29 | (-) 41258 | -0.006921 |
| 3 5 6 1 | 13 1 1 2 | 67 29 | (-) 41259 | 0.006198 |
| 3 5 6 1 | 12 25 1 2 | 66 53 | (-) 43274 | 0.006447 |
| 3 5 6 1 | 13 25 1 2 | 67 53 | (-) 43275 | -0.007726 |
| 3 5 6 1 | 14 26 1 2 | 68 54 | (-) 43360 | 0.006793 |
| 2 5 7 1 | 8 28 1 1 | 77 28 | (-) 41185 | 0.006758 |
| 7 1 2 5 | 7 7 1 1 | 23 93 | (-) 46591 | -0.005840 |
| 3 2 6 6 | 14 5 1 1 | 68 118 | (-) 48736 | -0.005840 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.198659
Printed all double excitations greater than 0.004625
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.9772 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1733 %
Double Excitation Contribution (+/-): 0.3778 % / 1.4489 %
||T1||/||T2|| : 7.3311
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 | 70 | | -0.691285 |
| 7 6 | 1 1 | 55 | | 0.691285 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | 0.028771 |
| 8 5 6 6 | 2 9 1 1 | 82 89 | (-) 10290 | -0.032970 |
| 8 5 6 6 | 1 10 1 1 | 81 90 | (-) 10405 | -0.032970 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.198165
Printed all double excitations greater than 0.027031
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.7571 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.6757 %
Double Excitation Contribution (+/-): 1.5645 % / 92.7598 %
||T1||/||T2|| : 0.2453
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 | 32 | | 0.075058 |
| 3 2 | 1 1 | 17 | | -0.075058 |
| 6 7 | 1 1 | 70 | | -0.149870 |
| 7 6 | 1 1 | 55 | | 0.149870 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | -0.652175 |
| 8 5 6 6 | 2 9 1 1 | 82 89 | (-) 10290 | 0.457182 |
| 8 5 6 6 | 1 10 1 1 | 81 90 | (-) 10405 | 0.457182 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9484
Printed all single excitations greater than 0.047647
Printed all double excitations greater than 0.194241
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= 0.844396
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.830420 22.596871
2 0.844300 22.974578
Converged root to diff. 0.000095 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -198.350406228941011
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.5969 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6716 %
Double Excitation Contribution (+/-): 0.3529 % / 0.9755 %
||T1||/||T2|| : 8.6185
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 | 70 | | 0.686787 |
| 7 6 | 1 1 | 55 | | 0.686787 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 1 2 | 66 17 | (-) 1922 | 0.005607 |
| 7 1 5 2 | 1 1 1 1 | 66 31 | (-) 3546 | 0.005270 |
| 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 4474 | 0.005457 |
| 7 1 5 2 | 1 11 1 1 | 66 41 | (-) 4706 | 0.004995 |
| 3 6 1 5 | 2 1 2 1 | 17 66 | (-) 7557 | -0.005607 |
| 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 7571 | 0.005457 |
| 4 6 2 5 | 3 1 1 1 | 33 66 | (-) 7573 | 0.004995 |
| 1 6 3 5 | 20 1 1 1 | 58 66 | (-) 7598 | -0.005270 |
| 8 6 6 5 | 1 1 1 1 | 81 66 | (-) 7621 | 0.004729 |
| 8 6 6 5 | 2 1 1 1 | 82 66 | (-) 7622 | -0.005806 |
| 5 6 7 5 | 21 1 1 1 | 109 66 | (-) 7649 | -0.005540 |
| 7 5 5 6 | 1 1 1 1 | 66 81 | (-) 9346 | 0.005540 |
| 7 5 5 6 | 1 9 1 1 | 66 89 | (-) 10274 | -0.004729 |
| 7 5 5 6 | 1 10 1 1 | 66 90 | (-) 10390 | 0.005806 |
| 8 5 6 6 | 1 12 1 1 | 81 92 | (+) 10637 | -0.004787 |
| 3 1 2 1 | 6 4 1 2 | 22 31 | (+) 15998 | -0.006753 |
| 6 1 7 1 | 11 5 1 2 | 80 32 | (+) 16140 | 0.004856 |
| 4 2 1 2 | 3 4 2 1 | 11 58 | (+) 18255 | 0.004856 |
| 2 2 3 2 | 6 2 1 1 | 37 56 | (+) 18113 | -0.006753 |
| 4 5 1 5 | 2 9 2 1 | 10 93 | (+) 21194 | 0.013509 |
| 4 5 1 5 | 2 9 2 1 | 10 93 | (-) 21194 | -0.016188 |
| 4 5 1 5 | 4 9 2 1 | 12 93 | (+) 21196 | -0.007191 |
| 4 5 1 5 | 4 9 2 1 | 12 93 | (-) 21196 | 0.007126 |
| 3 5 2 5 | 9 8 1 1 | 25 92 | (-) 21125 | 0.005583 |
| 3 5 2 5 | 9 9 1 1 | 25 93 | (+) 21209 | -0.006403 |
| 3 5 2 5 | 9 9 1 1 | 25 93 | (-) 21209 | 0.012504 |
| 3 5 2 5 | 11 9 1 1 | 27 93 | (+) 21211 | 0.004828 |
| 3 5 2 5 | 11 9 1 1 | 27 93 | (-) 21211 | -0.007178 |
| 8 5 5 5 | 6 8 1 1 | 52 92 | (+) 21152 | -0.009554 |
| 8 5 5 5 | 6 8 1 1 | 52 92 | (-) 21152 | 0.013791 |
| 8 5 5 5 | 7 8 1 1 | 53 92 | (+) 21153 | -0.007185 |
| 8 5 5 5 | 7 8 1 1 | 53 92 | (-) 21153 | 0.009185 |
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | 0.021989 |
| 8 5 5 5 | 8 9 1 1 | 54 93 | (-) 21238 | 0.009432 |
| 7 5 6 5 | 2 8 1 1 | 56 92 | (+) 21156 | 0.005584 |
| 7 5 6 5 | 2 8 1 1 | 56 92 | (-) 21156 | -0.007290 |
| 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | 0.018893 |
| 7 5 6 5 | 15 9 1 1 | 69 93 | (+) 21253 | -0.007859 |
| 7 5 6 5 | 15 9 1 1 | 69 93 | (-) 21253 | 0.008013 |
| 6 5 7 5 | 10 8 1 1 | 79 92 | (+) 21179 | 0.006295 |
| 6 5 7 5 | 10 8 1 1 | 79 92 | (-) 21179 | -0.018044 |
| 6 5 7 5 | 11 8 1 1 | 80 92 | (+) 21180 | -0.008658 |
| 6 5 7 5 | 12 8 1 1 | 81 92 | (-) 21181 | 0.008363 |
| 4 6 1 6 | 2 6 1 1 | 2 118 | (+) 23286 | 0.005584 |
| 4 6 1 6 | 2 6 1 1 | 2 118 | (-) 23286 | -0.007290 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | 0.021989 |
| 4 6 1 6 | 7 7 2 1 | 15 119 | (-) 23383 | 0.009432 |
| 3 6 2 6 | 9 6 1 1 | 25 118 | (+) 23309 | 0.013509 |
| 3 6 2 6 | 9 6 1 1 | 25 118 | (-) 23309 | -0.016188 |
| 3 6 2 6 | 11 6 1 1 | 27 118 | (+) 23311 | -0.007191 |
| 3 6 2 6 | 11 6 1 1 | 27 118 | (-) 23311 | 0.007126 |
| 2 6 3 6 | 9 6 1 1 | 40 118 | (+) 23324 | 0.006295 |
| 2 6 3 6 | 9 6 1 1 | 40 118 | (-) 23324 | -0.018044 |
| 2 6 3 6 | 10 6 1 1 | 41 118 | (+) 23325 | -0.008658 |
| 2 6 3 6 | 11 6 1 1 | 42 118 | (-) 23326 | 0.008363 |
| 7 6 6 6 | 1 5 1 1 | 55 117 | (-) 23255 | 0.005583 |
| 7 6 6 6 | 1 6 1 1 | 55 118 | (+) 23339 | -0.006403 |
| 7 6 6 6 | 1 6 1 1 | 55 118 | (-) 23339 | 0.012504 |
| 7 6 6 6 | 3 6 1 1 | 57 118 | (+) 23341 | 0.004828 |
| 7 6 6 6 | 3 6 1 1 | 57 118 | (-) 23341 | -0.007178 |
| 7 6 6 6 | 3 8 1 1 | 57 120 | (+) 23509 | 0.007859 |
| 6 6 7 6 | 13 5 1 1 | 82 117 | (+) 23282 | -0.009554 |
| 6 6 7 6 | 13 5 1 1 | 82 117 | (-) 23282 | 0.013791 |
| 6 6 7 6 | 14 5 1 1 | 83 117 | (+) 23283 | -0.007185 |
| 6 6 7 6 | 14 5 1 1 | 83 117 | (-) 23283 | 0.009185 |
| 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | 0.018893 |
| 6 6 7 6 | 15 6 1 1 | 84 118 | (-) 23368 | 0.008013 |
| 8 5 1 1 | 2 26 2 2 | 10 54 | (+) 43302 | 0.008539 |
| 8 5 1 1 | 2 26 2 2 | 10 54 | (-) 43302 | -0.008374 |
| 8 5 1 1 | 3 26 2 2 | 11 54 | (+) 43303 | -0.019328 |
| 8 5 1 1 | 3 26 2 2 | 11 54 | (-) 43303 | 0.022047 |
| 8 5 1 1 | 6 26 2 2 | 14 54 | (+) 43306 | 0.005199 |
| 8 5 1 1 | 6 26 2 2 | 14 54 | (-) 43306 | -0.006944 |
| 8 5 1 1 | 3 27 2 2 | 11 55 | (-) 43387 | -0.008399 |
| 8 5 1 1 | 4 27 2 2 | 12 55 | (-) 43388 | -0.006908 |
| 8 5 1 1 | 5 27 2 2 | 13 55 | (-) 43389 | 0.006193 |
| 7 5 2 1 | 5 28 1 1 | 21 28 | (-) 41129 | 0.006438 |
| 7 5 2 1 | 6 28 1 1 | 22 28 | (-) 41130 | -0.007719 |
| 7 5 2 1 | 7 1 1 2 | 23 29 | (-) 41215 | 0.006772 |
| 7 5 2 1 | 10 27 1 2 | 26 55 | (-) 43402 | -0.011431 |
| 7 5 2 1 | 11 27 1 2 | 27 55 | (-) 43403 | -0.008541 |
| 7 5 2 1 | 12 27 1 2 | 28 55 | (-) 43404 | 0.008283 |
| 4 5 5 1 | 3 28 1 1 | 49 28 | (+) 41157 | 0.008539 |
| 4 5 5 1 | 3 28 1 1 | 49 28 | (-) 41157 | -0.008374 |
| 4 5 5 1 | 4 28 1 1 | 50 28 | (+) 41158 | -0.019328 |
| 4 5 5 1 | 4 28 1 1 | 50 28 | (-) 41158 | 0.022047 |
| 4 5 5 1 | 7 28 1 1 | 53 28 | (+) 41161 | 0.005199 |
| 4 5 5 1 | 7 28 1 1 | 53 28 | (-) 41161 | -0.006944 |
| 4 5 5 1 | 4 1 1 2 | 50 29 | (-) 41242 | -0.011431 |
| 4 5 5 1 | 5 1 1 2 | 51 29 | (-) 41243 | -0.008541 |
| 4 5 5 1 | 6 1 1 2 | 52 29 | (-) 41244 | 0.008283 |
| 4 5 5 1 | 7 26 1 2 | 53 54 | (-) 43345 | 0.006738 |
| 3 5 6 1 | 11 1 1 2 | 65 29 | (-) 41257 | -0.008399 |
| 3 5 6 1 | 12 1 1 2 | 66 29 | (-) 41258 | -0.006908 |
| 3 5 6 1 | 13 1 1 2 | 67 29 | (-) 41259 | 0.006193 |
| 3 5 6 1 | 12 25 1 2 | 66 53 | (-) 43274 | 0.006438 |
| 3 5 6 1 | 13 25 1 2 | 67 53 | (-) 43275 | -0.007719 |
| 3 5 6 1 | 14 26 1 2 | 68 54 | (-) 43360 | 0.006772 |
| 2 5 7 1 | 8 28 1 1 | 77 28 | (-) 41185 | 0.006738 |
| 7 1 2 5 | 7 7 1 1 | 23 93 | (-) 46591 | -0.005801 |
| 3 2 6 6 | 14 5 1 1 | 68 118 | (-) 48736 | -0.005801 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.198667
Printed all double excitations greater than 0.004610
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.9746 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2064 %
Double Excitation Contribution (+/-): 0.3755 % / 1.4181 %
||T1||/||T2|| : 7.3996
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 | 70 | | -0.691399 |
| 7 6 | 1 1 | 55 | | 0.691399 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | 0.027393 |
| 8 5 6 6 | 2 9 1 1 | 82 89 | (-) 10290 | -0.031965 |
| 8 5 6 6 | 1 10 1 1 | 81 90 | (-) 10405 | -0.031965 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.198198
Printed all double excitations greater than 0.026785
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.830420
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.830405 22.596467
Converged root to diff. 0.000015 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -198.364301536584037
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.5965 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6727 %
Double Excitation Contribution (+/-): 0.3526 % / 0.9747 %
||T1||/||T2|| : 8.6222
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 | 70 | | 0.686791 |
| 7 6 | 1 1 | 55 | | 0.686791 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 1 2 | 66 17 | (-) 1922 | 0.005606 |
| 7 1 5 2 | 1 1 1 1 | 66 31 | (-) 3546 | 0.005268 |
| 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 4474 | 0.005455 |
| 7 1 5 2 | 1 11 1 1 | 66 41 | (-) 4706 | 0.004993 |
| 3 6 1 5 | 2 1 2 1 | 17 66 | (-) 7557 | -0.005606 |
| 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 7571 | 0.005455 |
| 4 6 2 5 | 3 1 1 1 | 33 66 | (-) 7573 | 0.004993 |
| 1 6 3 5 | 20 1 1 1 | 58 66 | (-) 7598 | -0.005268 |
| 8 6 6 5 | 1 1 1 1 | 81 66 | (-) 7621 | 0.004727 |
| 8 6 6 5 | 2 1 1 1 | 82 66 | (-) 7622 | -0.005804 |
| 5 6 7 5 | 21 1 1 1 | 109 66 | (-) 7649 | -0.005539 |
| 7 5 5 6 | 1 1 1 1 | 66 81 | (-) 9346 | 0.005539 |
| 7 5 5 6 | 1 9 1 1 | 66 89 | (-) 10274 | -0.004727 |
| 7 5 5 6 | 1 10 1 1 | 66 90 | (-) 10390 | 0.005804 |
| 8 5 6 6 | 1 12 1 1 | 81 92 | (+) 10637 | -0.004785 |
| 3 1 2 1 | 6 4 1 2 | 22 31 | (+) 15998 | -0.006751 |
| 6 1 7 1 | 11 5 1 2 | 80 32 | (+) 16140 | 0.004855 |
| 4 2 1 2 | 3 4 2 1 | 11 58 | (+) 18255 | 0.004855 |
| 2 2 3 2 | 6 2 1 1 | 37 56 | (+) 18113 | -0.006751 |
| 4 5 1 5 | 2 9 2 1 | 10 93 | (+) 21194 | 0.013499 |
| 4 5 1 5 | 2 9 2 1 | 10 93 | (-) 21194 | -0.016178 |
| 4 5 1 5 | 4 9 2 1 | 12 93 | (+) 21196 | -0.007190 |
| 4 5 1 5 | 4 9 2 1 | 12 93 | (-) 21196 | 0.007125 |
| 3 5 2 5 | 9 8 1 1 | 25 92 | (-) 21125 | 0.005582 |
| 3 5 2 5 | 9 9 1 1 | 25 93 | (+) 21209 | -0.006400 |
| 3 5 2 5 | 9 9 1 1 | 25 93 | (-) 21209 | 0.012499 |
| 3 5 2 5 | 11 9 1 1 | 27 93 | (+) 21211 | 0.004827 |
| 3 5 2 5 | 11 9 1 1 | 27 93 | (-) 21211 | -0.007176 |
| 8 5 5 5 | 6 8 1 1 | 52 92 | (+) 21152 | -0.009547 |
| 8 5 5 5 | 6 8 1 1 | 52 92 | (-) 21152 | 0.013783 |
| 8 5 5 5 | 7 8 1 1 | 53 92 | (+) 21153 | -0.007182 |
| 8 5 5 5 | 7 8 1 1 | 53 92 | (-) 21153 | 0.009181 |
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | 0.021971 |
| 8 5 5 5 | 8 9 1 1 | 54 93 | (-) 21238 | 0.009430 |
| 7 5 6 5 | 2 8 1 1 | 56 92 | (+) 21156 | 0.005583 |
| 7 5 6 5 | 2 8 1 1 | 56 92 | (-) 21156 | -0.007288 |
| 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | 0.018876 |
| 7 5 6 5 | 15 9 1 1 | 69 93 | (+) 21253 | -0.007857 |
| 7 5 6 5 | 15 9 1 1 | 69 93 | (-) 21253 | 0.008011 |
| 6 5 7 5 | 10 8 1 1 | 79 92 | (+) 21179 | 0.006292 |
| 6 5 7 5 | 10 8 1 1 | 79 92 | (-) 21179 | -0.018034 |
| 6 5 7 5 | 11 8 1 1 | 80 92 | (+) 21180 | -0.008656 |
| 6 5 7 5 | 12 8 1 1 | 81 92 | (-) 21181 | 0.008362 |
| 4 6 1 6 | 2 6 1 1 | 2 118 | (+) 23286 | 0.005583 |
| 4 6 1 6 | 2 6 1 1 | 2 118 | (-) 23286 | -0.007288 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | 0.021971 |
| 4 6 1 6 | 7 7 2 1 | 15 119 | (-) 23383 | 0.009430 |
| 3 6 2 6 | 9 6 1 1 | 25 118 | (+) 23309 | 0.013499 |
| 3 6 2 6 | 9 6 1 1 | 25 118 | (-) 23309 | -0.016178 |
| 3 6 2 6 | 11 6 1 1 | 27 118 | (+) 23311 | -0.007190 |
| 3 6 2 6 | 11 6 1 1 | 27 118 | (-) 23311 | 0.007125 |
| 2 6 3 6 | 9 6 1 1 | 40 118 | (+) 23324 | 0.006292 |
| 2 6 3 6 | 9 6 1 1 | 40 118 | (-) 23324 | -0.018034 |
| 2 6 3 6 | 10 6 1 1 | 41 118 | (+) 23325 | -0.008656 |
| 2 6 3 6 | 11 6 1 1 | 42 118 | (-) 23326 | 0.008362 |
| 7 6 6 6 | 1 5 1 1 | 55 117 | (-) 23255 | 0.005582 |
| 7 6 6 6 | 1 6 1 1 | 55 118 | (+) 23339 | -0.006400 |
| 7 6 6 6 | 1 6 1 1 | 55 118 | (-) 23339 | 0.012499 |
| 7 6 6 6 | 3 6 1 1 | 57 118 | (+) 23341 | 0.004827 |
| 7 6 6 6 | 3 6 1 1 | 57 118 | (-) 23341 | -0.007176 |
| 7 6 6 6 | 3 8 1 1 | 57 120 | (+) 23509 | 0.007857 |
| 6 6 7 6 | 13 5 1 1 | 82 117 | (+) 23282 | -0.009547 |
| 6 6 7 6 | 13 5 1 1 | 82 117 | (-) 23282 | 0.013783 |
| 6 6 7 6 | 14 5 1 1 | 83 117 | (+) 23283 | -0.007182 |
| 6 6 7 6 | 14 5 1 1 | 83 117 | (-) 23283 | 0.009181 |
| 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | 0.018876 |
| 6 6 7 6 | 15 6 1 1 | 84 118 | (-) 23368 | 0.008011 |
| 8 5 1 1 | 2 26 2 2 | 10 54 | (+) 43302 | 0.008536 |
| 8 5 1 1 | 2 26 2 2 | 10 54 | (-) 43302 | -0.008371 |
| 8 5 1 1 | 3 26 2 2 | 11 54 | (+) 43303 | -0.019322 |
| 8 5 1 1 | 3 26 2 2 | 11 54 | (-) 43303 | 0.022040 |
| 8 5 1 1 | 6 26 2 2 | 14 54 | (+) 43306 | 0.005199 |
| 8 5 1 1 | 6 26 2 2 | 14 54 | (-) 43306 | -0.006943 |
| 8 5 1 1 | 3 27 2 2 | 11 55 | (-) 43387 | -0.008393 |
| 8 5 1 1 | 4 27 2 2 | 12 55 | (-) 43388 | -0.006905 |
| 8 5 1 1 | 5 27 2 2 | 13 55 | (-) 43389 | 0.006192 |
| 7 5 2 1 | 5 28 1 1 | 21 28 | (-) 41129 | 0.006436 |
| 7 5 2 1 | 6 28 1 1 | 22 28 | (-) 41130 | -0.007718 |
| 7 5 2 1 | 7 1 1 2 | 23 29 | (-) 41215 | 0.006770 |
| 7 5 2 1 | 10 27 1 2 | 26 55 | (-) 43402 | -0.011424 |
| 7 5 2 1 | 11 27 1 2 | 27 55 | (-) 43403 | -0.008538 |
| 7 5 2 1 | 12 27 1 2 | 28 55 | (-) 43404 | 0.008281 |
| 4 5 5 1 | 3 28 1 1 | 49 28 | (+) 41157 | 0.008536 |
| 4 5 5 1 | 3 28 1 1 | 49 28 | (-) 41157 | -0.008371 |
| 4 5 5 1 | 4 28 1 1 | 50 28 | (+) 41158 | -0.019322 |
| 4 5 5 1 | 4 28 1 1 | 50 28 | (-) 41158 | 0.022040 |
| 4 5 5 1 | 7 28 1 1 | 53 28 | (+) 41161 | 0.005199 |
| 4 5 5 1 | 7 28 1 1 | 53 28 | (-) 41161 | -0.006943 |
| 4 5 5 1 | 4 1 1 2 | 50 29 | (-) 41242 | -0.011424 |
| 4 5 5 1 | 5 1 1 2 | 51 29 | (-) 41243 | -0.008538 |
| 4 5 5 1 | 6 1 1 2 | 52 29 | (-) 41244 | 0.008281 |
| 4 5 5 1 | 7 26 1 2 | 53 54 | (-) 43345 | 0.006736 |
| 3 5 6 1 | 11 1 1 2 | 65 29 | (-) 41257 | -0.008393 |
| 3 5 6 1 | 12 1 1 2 | 66 29 | (-) 41258 | -0.006905 |
| 3 5 6 1 | 13 1 1 2 | 67 29 | (-) 41259 | 0.006192 |
| 3 5 6 1 | 12 25 1 2 | 66 53 | (-) 43274 | 0.006436 |
| 3 5 6 1 | 13 25 1 2 | 67 53 | (-) 43275 | -0.007718 |
| 3 5 6 1 | 14 26 1 2 | 68 54 | (-) 43360 | 0.006770 |
| 2 5 7 1 | 8 28 1 1 | 77 28 | (-) 41185 | 0.006736 |
| 7 1 2 5 | 7 7 1 1 | 23 93 | (-) 46591 | -0.005795 |
| 3 2 6 6 | 14 5 1 1 | 68 118 | (-) 48736 | -0.005795 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.198668
Printed all double excitations greater than 0.004608
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54417
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= 0.895973
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6855953794 18.6559992813
2 0.7090928354 19.2953975833
3 0.8943368530 24.3361437197
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.509111077833808
@@ 5 2 -198.485613621875871
@@ 5 3 -198.300369604243173
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.6560 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5803 %
Double Excitation Contribution : 4.4197 %
||T1||/||T2|| : 4.6504
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 | 114 | | 0.688592 |
| 3 7 | 1 1 | 129 | | -0.688592 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 26 3 1 2 | 26 30 | 4173 | -0.046291 |
| 5 1 1 1 | 13 3 2 2 | 41 30 | 4188 | 0.046291 |
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | 0.064128 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.050819 |
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.064128 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.050819 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.195530
Printed all double excitations greater than 0.042046
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.2954 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1914 %
Double Excitation Contribution : 4.8086 %
||T1||/||T2|| : 4.4493
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 | 114 | | 0.669896 |
| 3 7 | 1 1 | 129 | | 0.669896 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 26 3 1 2 | 26 30 | 4173 | -0.047560 |
| 5 1 1 1 | 13 3 2 2 | 41 30 | 4188 | -0.047560 |
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | 0.062744 |
| 1 6 5 6 | 14 1 1 1 | 100 113 | 16116 | 0.048031 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.048169 |
| 6 7 2 7 | 14 1 1 1 | 70 128 | 18231 | 0.048031 |
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | 0.062744 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | -0.048169 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9587
Printed all single excitations greater than 0.195132
Printed all double excitations greater than 0.043857
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.3361 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4550 %
Double Excitation Contribution : 4.5450 %
||T1||/||T2|| : 4.5828
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 29 | | 0.923425 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 28 3 2 2 | 56 30 | 4203 | -0.086071 |
| 3 1 7 1 | 15 1 1 2 | 143 28 | 4004 | -0.058147 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9292
Printed all single excitations greater than 0.195402
Printed all double excitations greater than 0.042638
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= 0.894337
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.685594 18.655952
2 0.709088 19.295280
3 0.894335 24.336105
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 -198.300371040421624
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.6560 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5808 %
Double Excitation Contribution : 4.4192 %
||T1||/||T2|| : 4.6507
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 | 114 | | 0.688594 |
| 3 7 | 1 1 | 129 | | -0.688594 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 26 3 1 2 | 26 30 | 4173 | -0.046290 |
| 5 1 1 1 | 13 3 2 2 | 41 30 | 4188 | 0.046290 |
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | 0.064119 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.050819 |
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.064119 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.050819 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.195531
Printed all double excitations greater than 0.042044
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.2953 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1914 %
Double Excitation Contribution : 4.8086 %
||T1||/||T2|| : 4.4493
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 | 114 | | 0.669897 |
| 3 7 | 1 1 | 129 | | 0.669897 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 26 3 1 2 | 26 30 | 4173 | -0.047560 |
| 5 1 1 1 | 13 3 2 2 | 41 30 | 4188 | -0.047560 |
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | 0.062744 |
| 1 6 5 6 | 14 1 1 1 | 100 113 | 16116 | 0.048031 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.048169 |
| 6 7 2 7 | 14 1 1 1 | 70 128 | 18231 | 0.048031 |
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | 0.062744 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | -0.048169 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9587
Printed all single excitations greater than 0.195132
Printed all double excitations greater than 0.043857
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.3361 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4550 %
Double Excitation Contribution : 4.5450 %
||T1||/||T2|| : 4.5828
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 29 | | 0.923425 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 28 3 2 2 | 56 30 | 4203 | -0.086071 |
| 3 1 7 1 | 15 1 1 2 | 143 28 | 4004 | -0.058147 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9292
Printed all single excitations greater than 0.195402
Printed all double excitations greater than 0.042638
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= 0.709088
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.685355 18.649466
2 0.708781 19.286920
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= 0.708781
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.685355 18.649451
2 0.708781 19.286900
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -198.485925897526101
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.6495 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6345 %
Double Excitation Contribution : 4.3655 %
||T1||/||T2|| : 4.6805
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 | 114 | | 0.688790 |
| 3 7 | 1 1 | 129 | | -0.688790 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 26 3 1 2 | 26 30 | 4173 | -0.046108 |
| 5 1 1 1 | 13 3 2 2 | 41 30 | 4188 | 0.046108 |
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | 0.063548 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.050345 |
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.063548 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.050345 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.195586
Printed all double excitations greater than 0.041788
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.2869 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2575 %
Double Excitation Contribution : 4.7425 %
||T1||/||T2|| : 4.4817
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 | 114 | | 0.670247 |
| 3 7 | 1 1 | 129 | | 0.670247 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 26 3 1 2 | 26 30 | 4173 | -0.047365 |
| 5 1 1 1 | 13 3 2 2 | 41 30 | 4188 | -0.047365 |
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | 0.062119 |
| 1 6 5 6 | 14 1 1 1 | 100 113 | 16116 | 0.047419 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.047659 |
| 6 7 2 7 | 14 1 1 1 | 70 128 | 18231 | 0.047419 |
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | 0.062119 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | -0.047659 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9590
Printed all single excitations greater than 0.195200
Printed all double excitations greater than 0.043554
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.685355
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.685330 18.648772
Converged root to diff. 0.000025 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -198.509376684999665
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.6488 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6405 %
Double Excitation Contribution : 4.3595 %
||T1||/||T2|| : 4.6839
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 | 114 | | 0.688814 |
| 3 7 | 1 1 | 129 | | -0.688814 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 26 3 1 2 | 26 30 | 4173 | -0.046086 |
| 5 1 1 1 | 13 3 2 2 | 41 30 | 4188 | 0.046086 |
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | 0.063480 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.050300 |
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.063480 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.050300 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.195592
Printed all double excitations greater than 0.041759
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108691
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= 0.781779
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6528845485 17.7658922949
2 0.6740155112 18.3408950384
3 0.7817901140 21.2735911643
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.541821908693038
@@ 5 2 -198.520690946038513
@@ 5 3 -198.412916343201630
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.7659 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7342 %
Double Excitation Contribution (+/-): 0.4432 % / 0.8226 %
||T1||/||T2|| : 8.8318
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 | 114 | | 0.692822 |
| 3 7 | 1 1 | 129 | | 0.692822 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | -0.022716 |
| 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | -0.022716 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.198730
Printed all double excitations greater than 0.022502
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.3409 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5975 %
Double Excitation Contribution (+/-): 0.3856 % / 1.0169 %
||T1||/||T2|| : 8.3846
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 | 114 | | -0.697801 |
| 3 7 | 1 1 | 129 | | 0.697801 |
+-----------------------------------------------------------------------------+
| 1 6 5 6 | 14 1 1 1 | 100 113 | (-) 16116 | 0.024904 |
| 6 7 2 7 | 14 1 1 1 | 70 128 | (-) 18231 | -0.024904 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.198593
Printed all double excitations greater than 0.023685
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.2736 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0411 %
Double Excitation Contribution (+/-): 0.2373 % / 0.7217 %
||T1||/||T2|| : 10.1627
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 29 | | 0.797879 |
| 5 1 | 2 2 | 30 | | -0.578344 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | -0.021064 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.199039
Printed all double excitations greater than 0.019585
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= 0.781790
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.652885 17.765893
2 0.674016 18.340896
3 0.781790 21.273591
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -198.412916338756673
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.7659 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7342 %
Double Excitation Contribution (+/-): 0.4432 % / 0.8226 %
||T1||/||T2|| : 8.8318
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 | 114 | | 0.692822 |
| 3 7 | 1 1 | 129 | | 0.692822 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | -0.022716 |
| 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | -0.022716 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.198730
Printed all double excitations greater than 0.022502
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.3409 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5975 %
Double Excitation Contribution (+/-): 0.3856 % / 1.0169 %
||T1||/||T2|| : 8.3846
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 | 114 | | -0.697801 |
| 3 7 | 1 1 | 129 | | 0.697801 |
+-----------------------------------------------------------------------------+
| 1 6 5 6 | 14 1 1 1 | 100 113 | (-) 16116 | 0.024904 |
| 6 7 2 7 | 14 1 1 1 | 70 128 | (-) 18231 | -0.024904 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.198593
Printed all double excitations greater than 0.023685
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.2736 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0411 %
Double Excitation Contribution (+/-): 0.2373 % / 0.7217 %
||T1||/||T2|| : 10.1627
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 29 | | 0.797879 |
| 5 1 | 2 2 | 30 | | -0.578344 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | -0.021064 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.199039
Printed all double excitations greater than 0.019585
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= 0.674016
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.652716 17.761300
2 0.673865 18.336812
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= 0.673865
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.652715 17.761287
2 0.673865 18.336798
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -198.520841491936466
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.7613 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7426 %
Double Excitation Contribution (+/-): 0.4399 % / 0.8175 %
||T1||/||T2|| : 8.8618
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 | 114 | | 0.692857 |
| 3 7 | 1 1 | 129 | | 0.692857 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | -0.022670 |
| 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | -0.022670 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.198739
Printed all double excitations greater than 0.022427
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.3368 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6072 %
Double Excitation Contribution (+/-): 0.3830 % / 1.0099 %
||T1||/||T2|| : 8.4140
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 | 114 | | -0.697839 |
| 3 7 | 1 1 | 129 | | 0.697839 |
+-----------------------------------------------------------------------------+
| 1 6 5 6 | 14 1 1 1 | 100 113 | (-) 16116 | 0.024744 |
| 6 7 2 7 | 14 1 1 1 | 70 128 | (-) 18231 | -0.024744 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.198602
Printed all double excitations greater than 0.023604
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.652715
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.652690 17.760603
Converged root to diff. 0.000025 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -198.542016274199540
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.7606 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7442 %
Double Excitation Contribution (+/-): 0.4393 % / 0.8165 %
||T1||/||T2|| : 8.8673
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 | 114 | | 0.692863 |
| 3 7 | 1 1 | 129 | | 0.692863 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | -0.022660 |
| 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | -0.022660 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.198740
Printed all double excitations greater than 0.022413
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 52664
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= 0.834320
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5910968590 16.0845637355
2 0.7644771643 20.8024818367
3 0.8310442830 22.6138652806
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.603609598227848
@@ 6 2 -198.430229292959069
@@ 6 3 -198.363662174213687
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0846 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3321 %
Double Excitation Contribution : 4.6679 %
||T1||/||T2|| : 4.5192
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 | 82 | | 0.960727 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 20 9 1 2 | 106 24 | 3395 | -0.064145 |
| 2 5 6 6 | 13 12 1 1 | 126 92 | 13139 | 0.047421 |
| 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.071412 |
| 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | -0.055374 |
| 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | 0.051948 |
| 1 5 6 5 | 7 16 1 1 | 88 100 | 28160 | 0.045443 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.195276
Printed all double excitations greater than 0.043211
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.8025 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8091 %
Double Excitation Contribution : 5.1909 %
||T1||/||T2|| : 4.2737
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 | 83 | | 0.930616 |
| 5 2 | 1 1 | 31 | | 0.236033 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 21 9 1 2 | 107 24 | 3396 | -0.059409 |
| 5 5 2 5 | 11 18 1 1 | 41 102 | 28345 | -0.069890 |
| 5 5 2 5 | 26 18 1 1 | 56 102 | 28360 | -0.057114 |
| 1 5 6 5 | 18 17 1 1 | 99 101 | 28287 | 0.051056 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.194740
Printed all double excitations greater than 0.045567
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.6139 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5150 %
Double Excitation Contribution : 7.4850 %
||T1||/||T2|| : 3.5157
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 | 83 | | -0.224444 |
| 5 2 | 1 1 | 31 | | 0.793141 |
| 5 2 | 2 1 | 32 | | -0.478862 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.069191 |
| 5 2 1 1 | 13 10 1 2 | 13 25 | 3445 | -0.111679 |
| 5 2 1 1 | 14 10 1 2 | 14 25 | 3446 | 0.063277 |
| 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | 0.078785 |
| 5 5 1 6 | 6 13 2 1 | 34 93 | 13190 | -0.059504 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.192369
Printed all double excitations greater than 0.054717
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= 0.831044
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.591090 16.084377
2 0.764471 20.802308
3 0.831044 22.613869
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 -198.363662048696909
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0844 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3321 %
Double Excitation Contribution : 4.6679 %
||T1||/||T2|| : 4.5192
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 | 82 | | 0.960727 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 20 9 1 2 | 106 24 | 3395 | -0.064145 |
| 2 5 6 6 | 13 12 1 1 | 126 92 | 13139 | 0.047421 |
| 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.071412 |
| 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | -0.055374 |
| 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | 0.051948 |
| 1 5 6 5 | 7 16 1 1 | 88 100 | 28160 | 0.045443 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.195276
Printed all double excitations greater than 0.043211
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.8023 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8092 %
Double Excitation Contribution : 5.1908 %
||T1||/||T2|| : 4.2737
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 | 83 | | 0.930624 |
| 5 2 | 1 1 | 31 | | 0.236007 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 21 9 1 2 | 107 24 | 3396 | -0.059410 |
| 5 5 2 5 | 11 18 1 1 | 41 102 | 28345 | -0.069891 |
| 5 5 2 5 | 26 18 1 1 | 56 102 | 28360 | -0.057115 |
| 1 5 6 5 | 18 17 1 1 | 99 101 | 28287 | 0.051057 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.194740
Printed all double excitations greater than 0.045567
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.6139 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5149 %
Double Excitation Contribution : 7.4851 %
||T1||/||T2|| : 3.5157
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 | 83 | | -0.224412 |
| 5 2 | 1 1 | 31 | | 0.793149 |
| 5 2 | 2 1 | 32 | | -0.478863 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.069190 |
| 5 2 1 1 | 13 10 1 2 | 13 25 | 3445 | -0.111679 |
| 5 2 1 1 | 14 10 1 2 | 14 25 | 3446 | 0.063278 |
| 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | 0.078787 |
| 5 5 1 6 | 6 13 2 1 | 34 93 | 13190 | -0.059505 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.192369
Printed all double excitations greater than 0.054718
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= 0.764471
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.591005 16.082068
2 0.764399 20.800344
Converged root to diff. 0.000072 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -198.430307862634635
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0821 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3542 %
Double Excitation Contribution : 4.6458 %
||T1||/||T2|| : 4.5304
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 | 82 | | 0.960837 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 20 9 1 2 | 106 24 | 3395 | -0.064047 |
| 2 5 6 6 | 13 12 1 1 | 126 92 | 13139 | 0.047252 |
| 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.071105 |
| 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | -0.055081 |
| 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | 0.051749 |
| 1 5 6 5 | 7 16 1 1 | 88 100 | 28160 | 0.045239 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.195299
Printed all double excitations greater than 0.043108
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.8003 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8363 %
Double Excitation Contribution : 5.1637 %
||T1||/||T2|| : 4.2856
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 | 83 | | 0.930782 |
| 5 2 | 1 1 | 31 | | 0.235917 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 21 9 1 2 | 107 24 | 3396 | -0.059334 |
| 5 5 2 5 | 11 18 1 1 | 41 102 | 28345 | -0.069606 |
| 5 5 2 5 | 26 18 1 1 | 56 102 | 28360 | -0.056828 |
| 1 5 6 5 | 18 17 1 1 | 99 101 | 28287 | 0.050870 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.194768
Printed all double excitations greater than 0.045448
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.591005
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.590806 16.076647
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.590806
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.590806 16.076637
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -198.603900888903155
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0766 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4055 %
Double Excitation Contribution : 4.5945 %
||T1||/||T2|| : 4.5569
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 | 82 | | 0.961095 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 20 9 1 2 | 106 24 | 3395 | -0.063816 |
| 2 5 6 6 | 13 12 1 1 | 126 92 | 13139 | 0.046873 |
| 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.070374 |
| 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | -0.054377 |
| 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | 0.051303 |
| 1 5 6 5 | 7 16 1 1 | 88 100 | 28160 | 0.044770 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.195352
Printed all double excitations greater than 0.042869
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 105212
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= 0.790308
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5780481695 15.7294908310
2 0.7601149595 20.6837802071
3 0.7879929780 21.4423796795
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.616658287770150
@@ 6 2 -198.434591497711693
@@ 6 3 -198.406713479212868
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7295 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5368 %
Double Excitation Contribution (+/-): 0.4177 % / 1.0455 %
||T1||/||T2|| : 8.2064
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 | 82 | | 0.977048 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 20 9 1 2 | 106 24 | (-) 3395 | -0.032351 |
| 6 1 1 1 | 7 12 2 2 | 22 39 | (+) 21018 | 0.028133 |
| 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | 0.031617 |
| 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | 0.028298 |
| 2 5 5 5 | 7 16 1 1 | 73 100 | (-) 28145 | -0.028027 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.198531
Printed all double excitations greater than 0.024192
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.6838 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3920 %
Double Excitation Contribution (+/-): 0.3859 % / 1.2222 %
||T1||/||T2|| : 7.8223
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 | 83 | | 0.897717 |
| 5 2 | 1 1 | 31 | | 0.376204 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 21 9 1 2 | 107 24 | (-) 3396 | -0.029349 |
| 5 5 2 5 | 11 18 1 1 | 41 102 | (-) 28345 | 0.031315 |
| 5 5 2 5 | 26 18 1 1 | 56 102 | (-) 28360 | 0.027406 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.198385
Printed all double excitations greater than 0.025362
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.4424 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0309 %
Double Excitation Contribution (+/-): 0.4359 % / 1.5332 %
||T1||/||T2|| : 7.0559
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 | 83 | | -0.380161 |
| 5 2 | 1 1 | 31 | | 0.716375 |
| 5 2 | 2 1 | 32 | | -0.542976 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.029963 |
| 5 2 1 1 | 13 9 2 2 | 41 24 | (+) 3330 | 0.028305 |
| 5 2 1 1 | 13 10 1 2 | 13 25 | (-) 3445 | -0.051342 |
| 5 5 1 6 | 5 13 2 1 | 33 93 | (-) 13189 | 0.033844 |
| 5 5 1 6 | 6 13 2 1 | 34 93 | (-) 13190 | -0.029346 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.198021
Printed all double excitations greater than 0.028065
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= 0.787993
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.578039 15.729253
2 0.760107 20.683558
3 0.787989 21.442272
Converged root to diff. 0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -198.406717442477458
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7293 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5368 %
Double Excitation Contribution (+/-): 0.4177 % / 1.0455 %
||T1||/||T2|| : 8.2064
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 | 82 | | 0.977048 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 20 9 1 2 | 106 24 | (-) 3395 | -0.032351 |
| 6 1 1 1 | 7 12 2 2 | 22 39 | (+) 21018 | 0.028133 |
| 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | 0.031617 |
| 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | 0.028298 |
| 2 5 5 5 | 7 16 1 1 | 73 100 | (-) 28145 | -0.028027 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.198531
Printed all double excitations greater than 0.024192
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.6836 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3920 %
Double Excitation Contribution (+/-): 0.3859 % / 1.2222 %
||T1||/||T2|| : 7.8223
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 | 83 | | 0.897744 |
| 5 2 | 1 1 | 31 | | 0.376154 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 21 9 1 2 | 107 24 | (-) 3396 | -0.029350 |
| 5 5 2 5 | 11 18 1 1 | 41 102 | (-) 28345 | 0.031316 |
| 5 5 2 5 | 26 18 1 1 | 56 102 | (-) 28360 | 0.027406 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.198385
Printed all double excitations greater than 0.025362
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.4423 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0309 %
Double Excitation Contribution (+/-): 0.4359 % / 1.5332 %
||T1||/||T2|| : 7.0558
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 | 83 | | -0.380099 |
| 5 2 | 1 1 | 31 | | 0.716401 |
| 5 2 | 2 1 | 32 | | -0.542986 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.029962 |
| 5 2 1 1 | 13 9 2 2 | 41 24 | (+) 3330 | 0.028304 |
| 5 2 1 1 | 13 10 1 2 | 13 25 | (-) 3445 | -0.051343 |
| 5 5 1 6 | 5 13 2 1 | 33 93 | (-) 13189 | 0.033846 |
| 5 5 1 6 | 6 13 2 1 | 34 93 | (-) 13190 | -0.029347 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.198021
Printed all double excitations greater than 0.028065
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= 0.760107
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.578005 15.728324
2 0.760083 20.682916
Converged root to diff. 0.000024 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -198.434623268925606
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7283 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5397 %
Double Excitation Contribution (+/-): 0.4169 % / 1.0435 %
||T1||/||T2|| : 8.2144
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 | 82 | | 0.977065 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 20 9 1 2 | 106 24 | (-) 3395 | -0.032330 |
| 6 1 1 1 | 7 12 2 2 | 22 39 | (+) 21018 | 0.028112 |
| 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | 0.031564 |
| 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | 0.028247 |
| 2 5 5 5 | 7 16 1 1 | 73 100 | (-) 28145 | -0.027986 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.198534
Printed all double excitations greater than 0.024169
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.6829 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3952 %
Double Excitation Contribution (+/-): 0.3850 % / 1.2198 %
||T1||/||T2|| : 7.8303
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 | 83 | | 0.897772 |
| 5 2 | 1 1 | 31 | | 0.376136 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 21 9 1 2 | 107 24 | (-) 3396 | -0.029332 |
| 5 5 2 5 | 11 18 1 1 | 41 102 | (-) 28345 | 0.031265 |
| 5 5 2 5 | 26 18 1 1 | 56 102 | (-) 28360 | 0.027358 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.198389
Printed all double excitations greater than 0.025336
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.578005
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.577749 15.721363
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.577749
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.577749 15.721340
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -198.616957819584229
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7213 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5572 %
Double Excitation Contribution (+/-): 0.4119 % / 1.0310 %
||T1||/||T2|| : 8.2648
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 | 82 | | 0.977147 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 20 9 1 2 | 106 24 | (-) 3395 | -0.032207 |
| 6 1 1 1 | 7 12 2 2 | 22 39 | (+) 21018 | 0.027992 |
| 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | 0.031187 |
| 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | 0.027874 |
| 2 5 5 5 | 7 16 1 1 | 73 100 | (-) 28145 | -0.027716 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.198552
Printed all double excitations greater than 0.024024
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 52664
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= 0.834320
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5910968590 16.0845637355
2 0.7644771643 20.8024818367
3 0.8310442830 22.6138652806
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.603609598227820
@@ 7 2 -198.430229292959098
@@ 7 3 -198.363662174213687
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0846 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3321 %
Double Excitation Contribution : 4.6679 %
||T1||/||T2|| : 4.5192
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 | 90 | | 0.960727 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 1 9 1 2 | 114 24 | 3403 | -0.064145 |
| 5 5 1 7 | 15 17 1 1 | 15 105 | 14887 | 0.047421 |
| 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.071412 |
| 5 5 3 5 | 11 26 1 1 | 49 110 | 39025 | 0.045443 |
| 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | 0.051948 |
| 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | -0.055374 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.195276
Printed all double excitations greater than 0.043211
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.8025 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8091 %
Double Excitation Contribution : 5.1909 %
||T1||/||T2|| : 4.2737
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 | 91 | | 0.930616 |
| 5 3 | 1 1 | 39 | | 0.236033 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 2 9 1 2 | 115 24 | 3404 | -0.059409 |
| 7 5 1 5 | 2 28 2 1 | 17 112 | 39225 | -0.057114 |
| 8 5 2 5 | 2 28 1 1 | 32 112 | 39240 | -0.069890 |
| 1 5 7 5 | 1 27 1 1 | 90 111 | 39182 | 0.051056 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.194740
Printed all double excitations greater than 0.045567
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.6139 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5150 %
Double Excitation Contribution : 7.4850 %
||T1||/||T2|| : 3.5157
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 | 91 | | -0.224444 |
| 5 3 | 1 1 | 39 | | 0.793141 |
| 5 3 | 2 1 | 40 | | -0.478862 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.069191 |
| 5 3 1 1 | 21 10 1 2 | 21 25 | 3453 | -0.111679 |
| 5 3 1 1 | 22 10 1 2 | 22 25 | 3454 | 0.063277 |
| 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | 0.078785 |
| 6 5 2 7 | 10 17 1 1 | 66 105 | 14938 | -0.059504 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.192369
Printed all double excitations greater than 0.054717
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= 0.831044
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.591090 16.084377
2 0.764471 20.802308
3 0.831044 22.613869
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 -198.363662048696909
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0844 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3321 %
Double Excitation Contribution : 4.6679 %
||T1||/||T2|| : 4.5192
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 | 90 | | 0.960727 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 1 9 1 2 | 114 24 | 3403 | -0.064145 |
| 5 5 1 7 | 15 17 1 1 | 15 105 | 14887 | 0.047421 |
| 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.071412 |
| 5 5 3 5 | 11 26 1 1 | 49 110 | 39025 | 0.045443 |
| 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | 0.051948 |
| 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | -0.055374 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.195276
Printed all double excitations greater than 0.043211
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.8023 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8092 %
Double Excitation Contribution : 5.1908 %
||T1||/||T2|| : 4.2737
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 | 91 | | 0.930624 |
| 5 3 | 1 1 | 39 | | 0.236007 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 2 9 1 2 | 115 24 | 3404 | -0.059410 |
| 7 5 1 5 | 2 28 2 1 | 17 112 | 39225 | -0.057115 |
| 8 5 2 5 | 2 28 1 1 | 32 112 | 39240 | -0.069891 |
| 1 5 7 5 | 1 27 1 1 | 90 111 | 39182 | 0.051057 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.194740
Printed all double excitations greater than 0.045567
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.6139 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5149 %
Double Excitation Contribution : 7.4851 %
||T1||/||T2|| : 3.5157
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 | 91 | | -0.224412 |
| 5 3 | 1 1 | 39 | | 0.793149 |
| 5 3 | 2 1 | 40 | | -0.478863 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.069190 |
| 5 3 1 1 | 21 10 1 2 | 21 25 | 3453 | -0.111679 |
| 5 3 1 1 | 22 10 1 2 | 22 25 | 3454 | 0.063278 |
| 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | 0.078787 |
| 6 5 2 7 | 10 17 1 1 | 66 105 | 14938 | -0.059505 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.192369
Printed all double excitations greater than 0.054718
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= 0.764471
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.591005 16.082068
2 0.764399 20.800344
Converged root to diff. 0.000072 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -198.430307862634663
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0821 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3542 %
Double Excitation Contribution : 4.6458 %
||T1||/||T2|| : 4.5304
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 | 90 | | 0.960837 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 1 9 1 2 | 114 24 | 3403 | -0.064047 |
| 5 5 1 7 | 15 17 1 1 | 15 105 | 14887 | 0.047252 |
| 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.071105 |
| 5 5 3 5 | 11 26 1 1 | 49 110 | 39025 | 0.045239 |
| 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | 0.051749 |
| 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | -0.055081 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.195299
Printed all double excitations greater than 0.043108
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.8003 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8363 %
Double Excitation Contribution : 5.1637 %
||T1||/||T2|| : 4.2856
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 | 91 | | 0.930782 |
| 5 3 | 1 1 | 39 | | 0.235917 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 2 9 1 2 | 115 24 | 3404 | -0.059334 |
| 7 5 1 5 | 2 28 2 1 | 17 112 | 39225 | -0.056828 |
| 8 5 2 5 | 2 28 1 1 | 32 112 | 39240 | -0.069606 |
| 1 5 7 5 | 1 27 1 1 | 90 111 | 39182 | 0.050870 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.194768
Printed all double excitations greater than 0.045448
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.591005
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.590806 16.076647
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.590806
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.590806 16.076637
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -198.603900888903183
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0766 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4055 %
Double Excitation Contribution : 4.5945 %
||T1||/||T2|| : 4.5569
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 | 90 | | 0.961095 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 1 9 1 2 | 114 24 | 3403 | -0.063816 |
| 5 5 1 7 | 15 17 1 1 | 15 105 | 14887 | 0.046873 |
| 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.070374 |
| 5 5 3 5 | 11 26 1 1 | 49 110 | 39025 | 0.044770 |
| 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | 0.051303 |
| 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | -0.054377 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.195352
Printed all double excitations greater than 0.042869
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 105212
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= 0.790308
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5780481695 15.7294908310
2 0.7601149595 20.6837802071
3 0.7879929780 21.4423796795
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.616658287770150
@@ 7 2 -198.434591497711693
@@ 7 3 -198.406713479212868
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7295 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5368 %
Double Excitation Contribution (+/-): 0.4177 % / 1.0455 %
||T1||/||T2|| : 8.2064
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 | 90 | | 0.977048 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 1 9 1 2 | 114 24 | (-) 3403 | -0.032351 |
| 1 1 7 1 | 25 21 1 2 | 114 48 | (+) 31898 | 0.028133 |
| 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | 0.031617 |
| 5 5 3 5 | 26 26 1 1 | 64 110 | (-) 39040 | -0.028027 |
| 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | 0.028298 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.198531
Printed all double excitations greater than 0.024192
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.6838 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3920 %
Double Excitation Contribution (+/-): 0.3859 % / 1.2222 %
||T1||/||T2|| : 7.8223
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 | 91 | | 0.897717 |
| 5 3 | 1 1 | 39 | | 0.376204 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 2 9 1 2 | 115 24 | (-) 3404 | -0.029349 |
| 7 5 1 5 | 2 28 2 1 | 17 112 | (-) 39225 | 0.027406 |
| 8 5 2 5 | 2 28 1 1 | 32 112 | (-) 39240 | 0.031315 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.198385
Printed all double excitations greater than 0.025362
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.4424 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0309 %
Double Excitation Contribution (+/-): 0.4359 % / 1.5332 %
||T1||/||T2|| : 7.0559
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 | 91 | | -0.380161 |
| 5 3 | 1 1 | 39 | | 0.716375 |
| 5 3 | 2 1 | 40 | | -0.542976 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.029963 |
| 5 3 1 1 | 21 9 2 2 | 49 24 | (+) 3338 | 0.028305 |
| 5 3 1 1 | 21 10 1 2 | 21 25 | (-) 3453 | -0.051342 |
| 6 5 2 7 | 9 17 1 1 | 65 105 | (-) 14937 | 0.033844 |
| 6 5 2 7 | 10 17 1 1 | 66 105 | (-) 14938 | -0.029346 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.198021
Printed all double excitations greater than 0.028065
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= 0.787993
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.578039 15.729253
2 0.760107 20.683558
3 0.787989 21.442272
Converged root to diff. 0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -198.406717442477458
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7293 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5368 %
Double Excitation Contribution (+/-): 0.4177 % / 1.0455 %
||T1||/||T2|| : 8.2064
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 | 90 | | 0.977048 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 1 9 1 2 | 114 24 | (-) 3403 | -0.032351 |
| 1 1 7 1 | 25 21 1 2 | 114 48 | (+) 31898 | 0.028133 |
| 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | 0.031617 |
| 5 5 3 5 | 26 26 1 1 | 64 110 | (-) 39040 | -0.028027 |
| 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | 0.028298 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.198531
Printed all double excitations greater than 0.024192
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.6836 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3920 %
Double Excitation Contribution (+/-): 0.3859 % / 1.2222 %
||T1||/||T2|| : 7.8223
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 | 91 | | 0.897744 |
| 5 3 | 1 1 | 39 | | 0.376154 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 2 9 1 2 | 115 24 | (-) 3404 | -0.029350 |
| 7 5 1 5 | 2 28 2 1 | 17 112 | (-) 39225 | 0.027406 |
| 8 5 2 5 | 2 28 1 1 | 32 112 | (-) 39240 | 0.031316 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.198385
Printed all double excitations greater than 0.025362
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.4423 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0309 %
Double Excitation Contribution (+/-): 0.4359 % / 1.5332 %
||T1||/||T2|| : 7.0558
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 | 91 | | -0.380099 |
| 5 3 | 1 1 | 39 | | 0.716401 |
| 5 3 | 2 1 | 40 | | -0.542986 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.029962 |
| 5 3 1 1 | 21 9 2 2 | 49 24 | (+) 3338 | 0.028304 |
| 5 3 1 1 | 21 10 1 2 | 21 25 | (-) 3453 | -0.051343 |
| 6 5 2 7 | 9 17 1 1 | 65 105 | (-) 14937 | 0.033846 |
| 6 5 2 7 | 10 17 1 1 | 66 105 | (-) 14938 | -0.029347 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.198021
Printed all double excitations greater than 0.028065
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= 0.760107
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.578005 15.728324
2 0.760083 20.682916
Converged root to diff. 0.000024 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -198.434623268925634
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7283 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5397 %
Double Excitation Contribution (+/-): 0.4169 % / 1.0435 %
||T1||/||T2|| : 8.2144
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 | 90 | | 0.977065 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 1 9 1 2 | 114 24 | (-) 3403 | -0.032330 |
| 1 1 7 1 | 25 21 1 2 | 114 48 | (+) 31898 | 0.028112 |
| 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | 0.031564 |
| 5 5 3 5 | 26 26 1 1 | 64 110 | (-) 39040 | -0.027986 |
| 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | 0.028247 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.198534
Printed all double excitations greater than 0.024169
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.6829 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3952 %
Double Excitation Contribution (+/-): 0.3850 % / 1.2198 %
||T1||/||T2|| : 7.8303
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 | 91 | | 0.897772 |
| 5 3 | 1 1 | 39 | | 0.376136 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 2 9 1 2 | 115 24 | (-) 3404 | -0.029332 |
| 7 5 1 5 | 2 28 2 1 | 17 112 | (-) 39225 | 0.027358 |
| 8 5 2 5 | 2 28 1 1 | 32 112 | (-) 39240 | 0.031265 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.198389
Printed all double excitations greater than 0.025336
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.578005
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.577749 15.721363
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.577749
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.577749 15.721340
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -198.616957819584229
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7213 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5572 %
Double Excitation Contribution (+/-): 0.4119 % / 1.0310 %
||T1||/||T2|| : 8.2648
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 | 90 | | 0.977147 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 1 9 1 2 | 114 24 | (-) 3403 | -0.032207 |
| 1 1 7 1 | 25 21 1 2 | 114 48 | (+) 31898 | 0.027992 |
| 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | 0.031187 |
| 5 5 3 5 | 26 26 1 1 | 64 110 | (-) 39040 | -0.027716 |
| 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | 0.027874 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.198552
Printed all double excitations greater than 0.024024
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 50936
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= 1.204816
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6860932159 18.6695461010
2 0.6893594286 18.7584242699
3 1.0906372974 29.6777505319
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.508613241354624
@@ 8 2 -198.505347028646838
@@ 8 3 -198.104069159876360
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.6695 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4737 %
Double Excitation Contribution : 4.5263 %
||T1||/||T2|| : 4.5927
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 | 70 | | 0.688198 |
| 3 6 | 1 1 | 55 | | 0.688198 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 22 2 1 1 | 22 18 | 2453 | -0.046635 |
| 5 3 1 2 | 9 2 2 1 | 37 18 | 2468 | -0.046635 |
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.048337 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | -0.048337 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.195421
Printed all double excitations greater than 0.042550
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.7584 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6292 %
Double Excitation Contribution : 4.3708 %
||T1||/||T2|| : 4.6775
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 | 70 | | 0.688585 |
| 3 6 | 1 1 | 55 | | -0.688585 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 22 2 1 1 | 22 18 | 2453 | 0.046578 |
| 5 3 1 2 | 9 2 2 1 | 37 18 | 2468 | -0.046578 |
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | 0.047893 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | -0.047893 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.195580
Printed all double excitations greater than 0.041813
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.6778 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0564 %
Double Excitation Contribution : 99.9436 %
||T1||/||T2|| : 0.0237
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 | 70 | | 0.013122 |
| 2 7 | 3 1 | 72 | | 0.006388 |
| 3 6 | 1 1 | 55 | | 0.013122 |
| 3 6 | 3 1 | 57 | | 0.006388 |
| 6 3 | 1 1 | 32 | | 0.006045 |
| 7 2 | 1 1 | 17 | | 0.006045 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 8 2 1 1 | 89 82 | 21497 | 0.486515 |
| 1 8 6 6 | 9 2 1 1 | 90 82 | 21498 | -0.456334 |
| 3 5 5 6 | 15 10 1 1 | 81 90 | 35873 | 0.486504 |
| 4 5 6 6 | 1 10 1 1 | 82 90 | 35874 | -0.456326 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9436
Printed all single excitations greater than 0.004748
Printed all double excitations greater than 0.199944
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.090637
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.685892 18.664071
2 0.689149 18.752689
3 1.095600 29.812783
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.095600
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.685904 18.664395
2 0.689157 18.752920
3 1.095391 29.807112
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.095391
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.685903 18.664382
2 0.689157 18.752906
3 1.095400 29.807350
Converged root to diff. -0.000009 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -198.099306456634167
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.6644 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5159 %
Double Excitation Contribution : 4.4841 %
||T1||/||T2|| : 4.6153
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 | 70 | | 0.688354 |
| 3 6 | 1 1 | 55 | | 0.688353 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 22 2 1 1 | 22 18 | 2453 | -0.046503 |
| 5 3 1 2 | 9 2 2 1 | 37 18 | 2468 | -0.046503 |
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.047917 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | -0.047917 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.195464
Printed all double excitations greater than 0.042351
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.7529 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6687 %
Double Excitation Contribution : 4.3313 %
||T1||/||T2|| : 4.6997
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 | 70 | | 0.688729 |
| 3 6 | 1 1 | 55 | | -0.688729 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 22 2 1 1 | 22 18 | 2453 | 0.046453 |
| 5 3 1 2 | 9 2 2 1 | 37 18 | 2468 | -0.046453 |
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | 0.047490 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | -0.047490 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.195621
Printed all double excitations greater than 0.041624
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.8074 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0575 %
Double Excitation Contribution : 99.9425 %
||T1||/||T2|| : 0.0240
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 | 70 | | 0.013108 |
| 2 7 | 3 1 | 72 | | 0.006438 |
| 3 6 | 1 1 | 55 | | 0.013108 |
| 3 6 | 3 1 | 57 | | 0.006438 |
| 6 3 | 1 1 | 32 | | 0.006468 |
| 7 2 | 1 1 | 17 | | 0.006469 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 8 2 1 1 | 89 82 | 21497 | 0.483825 |
| 1 8 6 6 | 9 2 1 1 | 90 82 | 21498 | -0.458735 |
| 3 5 5 6 | 15 10 1 1 | 81 90 | 35873 | 0.483819 |
| 4 5 6 6 | 1 10 1 1 | 82 90 | 35874 | -0.458731 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9432
Printed all single excitations greater than 0.004796
Printed all double excitations greater than 0.199942
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= 0.689157
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.685332 18.648820
2 0.688564 18.736774
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= 0.688564
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.685330 18.648790
2 0.688563 18.736742
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -198.506143823290671
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.6488 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6399 %
Double Excitation Contribution : 4.3601 %
||T1||/||T2|| : 4.6835
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 | 70 | | 0.688810 |
| 3 6 | 1 1 | 55 | | 0.688810 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 22 2 1 1 | 22 18 | 2453 | -0.046088 |
| 5 3 1 2 | 9 2 2 1 | 37 18 | 2468 | -0.046088 |
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.046687 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | -0.046687 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.195591
Printed all double excitations greater than 0.041762
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.7367 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7916 %
Double Excitation Contribution : 4.2084 %
||T1||/||T2|| : 4.7710
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 | 70 | | 0.689179 |
| 3 6 | 1 1 | 55 | | -0.689179 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 22 2 1 1 | 22 18 | 2453 | 0.046042 |
| 5 3 1 2 | 9 2 2 1 | 37 18 | 2468 | -0.046042 |
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | 0.046244 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | -0.046244 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.195746
Printed all double excitations greater than 0.041029
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.685330
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.685324 18.648628
Converged root to diff. 0.000006 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -198.509381979118359
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.6486 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6399 %
Double Excitation Contribution : 4.3601 %
||T1||/||T2|| : 4.6835
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 | 70 | | 0.688810 |
| 3 6 | 1 1 | 55 | | 0.688810 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 22 2 1 1 | 22 18 | 2453 | -0.046088 |
| 5 3 1 2 | 9 2 2 1 | 37 18 | 2468 | -0.046088 |
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.046687 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | -0.046687 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.195591
Printed all double excitations greater than 0.041762
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 101788
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= 1.197103
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6747286299 18.3602999862
2 0.6899701165 18.7750419342
3 1.0255890015 27.9076963605
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.519977827307969
@@ 8 2 -198.504736340702692
@@ 8 3 -198.169117455757060
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.3603 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5520 %
Double Excitation Contribution (+/-): 0.3980 % / 1.0500 %
||T1||/||T2|| : 8.2499
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 | 70 | | 0.697630 |
| 3 6 | 1 1 | 55 | | 0.697629 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 17 1 1 1 | 17 1 | (-) 17 | -0.006963 |
| 5 4 1 1 | 4 1 2 1 | 32 1 | (-) 32 | -0.006963 |
| 1 4 5 1 | 15 1 1 1 | 101 1 | (-) 101 | 0.008381 |
| 2 4 6 1 | 3 1 1 1 | 116 1 | (-) 116 | 0.008381 |
| 5 3 1 2 | 22 2 1 1 | 22 18 | (-) 2453 | -0.023629 |
| 5 3 1 2 | 9 2 2 1 | 37 18 | (-) 2468 | -0.023629 |
| 5 3 1 2 | 3 4 1 1 | 3 20 | (-) 2720 | 0.007131 |
| 6 3 2 2 | 4 2 1 1 | 60 18 | (+) 2491 | -0.006144 |
| 6 3 2 2 | 4 2 1 1 | 60 18 | (-) 2491 | -0.005868 |
| 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | 0.009428 |
| 7 3 3 2 | 4 2 1 1 | 75 18 | (+) 2506 | -0.006144 |
| 7 3 3 2 | 4 2 1 1 | 75 18 | (-) 2506 | -0.005868 |
| 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.009428 |
| 2 3 6 2 | 6 1 1 1 | 119 17 | (-) 2407 | 0.005618 |
| 3 3 7 2 | 6 1 1 1 | 134 17 | (-) 2422 | 0.005618 |
| 3 3 7 2 | 3 3 1 1 | 131 19 | (-) 2705 | 0.007131 |
| 5 2 1 3 | 2 3 1 1 | 2 34 | (-) 4721 | -0.007796 |
| 5 2 1 3 | 17 3 1 1 | 17 34 | (-) 4736 | -0.005864 |
| 2 2 6 3 | 5 11 1 1 | 118 42 | (-) 5981 | -0.005864 |
| 3 2 7 3 | 5 11 1 1 | 133 42 | (-) 5996 | -0.007796 |
| 1 8 5 5 | 5 5 1 1 | 91 51 | (-) 7241 | -0.006969 |
| 1 8 5 5 | 20 5 1 1 | 106 51 | (-) 7256 | -0.006969 |
| 5 7 1 6 | 12 14 1 1 | 12 68 | (-) 9593 | 0.008997 |
| 5 7 1 6 | 27 14 1 1 | 27 68 | (+) 9608 | 0.007069 |
| 5 7 1 6 | 27 14 1 1 | 27 68 | (-) 9608 | 0.007477 |
| 6 7 2 6 | 15 13 1 1 | 71 67 | (-) 9509 | 0.010385 |
| 7 7 3 6 | 15 13 1 1 | 86 67 | (-) 9524 | 0.006862 |
| 1 7 5 6 | 10 14 1 1 | 96 68 | (-) 9677 | -0.008494 |
| 1 7 5 6 | 25 14 1 1 | 111 68 | (-) 9692 | -0.006302 |
| 2 7 6 6 | 11 13 1 1 | 124 67 | (+) 9562 | 0.017521 |
| 2 7 6 6 | 12 13 1 1 | 125 67 | (+) 9563 | 0.007209 |
| 5 6 1 7 | 16 7 2 1 | 44 76 | (-) 10769 | 0.006862 |
| 6 6 2 7 | 3 7 1 1 | 59 76 | (+) 10784 | -0.005463 |
| 6 6 2 7 | 3 7 1 1 | 59 76 | (-) 10784 | 0.010385 |
| 6 6 2 7 | 13 8 1 1 | 69 77 | (-) 10937 | -0.006302 |
| 7 6 3 7 | 13 8 1 1 | 84 77 | (-) 10952 | -0.008494 |
| 2 6 6 7 | 15 7 1 1 | 128 76 | (+) 10853 | 0.007069 |
| 2 6 6 7 | 15 7 1 1 | 128 76 | (-) 10853 | 0.007477 |
| 3 6 7 7 | 15 7 1 1 | 143 76 | (+) 10868 | 0.007951 |
| 3 6 7 7 | 15 7 1 1 | 143 76 | (-) 10868 | 0.008998 |
| 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | -0.009524 |
| 6 4 1 2 | 1 2 2 1 | 16 32 | (+) 15624 | 0.020914 |
| 6 4 1 2 | 1 5 2 1 | 16 35 | (+) 15972 | -0.005351 |
| 6 7 1 5 | 2 2 2 1 | 17 67 | (-) 19685 | -0.005686 |
| 5 7 2 5 | 1 2 1 1 | 31 67 | (-) 19699 | -0.005264 |
| 5 7 2 5 | 9 2 1 1 | 39 67 | (+) 19707 | 0.006072 |
| 5 7 2 5 | 11 2 1 1 | 41 67 | (-) 19709 | -0.005159 |
| 2 7 5 5 | 15 2 1 1 | 81 67 | (-) 19749 | -0.005489 |
| 1 7 6 5 | 8 2 1 1 | 89 67 | (+) 19757 | 0.005123 |
| 1 7 6 5 | 8 2 1 1 | 89 67 | (-) 19757 | 0.005870 |
| 1 7 6 5 | 9 2 1 1 | 90 67 | (-) 19758 | -0.005670 |
| 1 7 6 5 | 10 2 1 1 | 91 67 | (+) 19759 | -0.004975 |
| 5 8 2 6 | 1 2 1 1 | 31 82 | (-) 21439 | -0.005624 |
| 5 8 2 6 | 9 2 1 1 | 39 82 | (-) 21447 | -0.006558 |
| 5 8 2 6 | 11 2 1 1 | 41 82 | (-) 21449 | -0.005735 |
| 1 8 6 6 | 9 2 1 1 | 90 82 | (-) 21498 | -0.005385 |
| 1 8 6 6 | 11 2 1 1 | 92 82 | (+) 21500 | 0.007688 |
| 1 8 6 6 | 11 2 1 1 | 92 82 | (-) 21500 | -0.005539 |
| 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | -0.009524 |
| 7 1 1 2 | 1 10 2 1 | 16 40 | (+) 30008 | 0.020914 |
| 7 1 1 2 | 1 13 2 1 | 16 43 | (+) 30356 | -0.005351 |
| 7 6 1 5 | 2 2 2 1 | 17 67 | (-) 33141 | -0.005686 |
| 8 6 2 5 | 1 2 1 1 | 31 67 | (+) 33155 | 0.006072 |
| 8 6 2 5 | 3 2 1 1 | 33 67 | (-) 33157 | 0.005159 |
| 5 6 3 5 | 20 2 1 1 | 58 67 | (-) 33182 | -0.005264 |
| 3 6 5 5 | 15 2 1 1 | 81 67 | (+) 33205 | 0.005123 |
| 3 6 5 5 | 15 2 1 1 | 81 67 | (-) 33205 | 0.005871 |
| 4 6 6 5 | 1 2 1 1 | 82 67 | (-) 33206 | -0.005670 |
| 4 6 6 5 | 2 2 1 1 | 83 67 | (+) 33207 | -0.004975 |
| 1 6 7 5 | 20 2 1 1 | 109 67 | (-) 33233 | -0.005489 |
| 8 5 2 6 | 1 10 1 1 | 31 90 | (-) 35823 | -0.006558 |
| 8 5 2 6 | 3 10 1 1 | 33 90 | (-) 35825 | 0.005735 |
| 5 5 3 6 | 20 10 1 1 | 58 90 | (-) 35850 | -0.005624 |
| 4 5 6 6 | 1 10 1 1 | 82 90 | (-) 35874 | -0.005386 |
| 4 5 6 6 | 3 10 1 1 | 84 90 | (-) 35876 | 0.005539 |
| 8 5 1 5 | 2 9 2 1 | 10 93 | (-) 46662 | -0.016129 |
| 8 5 1 5 | 4 9 2 1 | 12 93 | (-) 46664 | 0.007597 |
| 7 5 2 5 | 9 8 1 1 | 25 92 | (-) 46593 | 0.006039 |
| 7 5 2 5 | 9 9 1 1 | 25 93 | (-) 46677 | 0.010544 |
| 7 5 2 5 | 11 9 1 1 | 27 93 | (-) 46679 | -0.007016 |
| 6 5 3 5 | 11 12 1 1 | 42 96 | (+) 46946 | 0.008226 |
| 4 5 5 5 | 6 8 1 1 | 52 92 | (+) 46620 | -0.008767 |
| 4 5 5 5 | 6 8 1 1 | 52 92 | (-) 46620 | 0.013948 |
| 4 5 5 5 | 7 8 1 1 | 53 92 | (+) 46621 | -0.006950 |
| 4 5 5 5 | 7 8 1 1 | 53 92 | (-) 46621 | 0.007340 |
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.023531 |
| 4 5 5 5 | 8 9 1 1 | 54 93 | (-) 46706 | 0.008908 |
| 3 5 6 5 | 2 8 1 1 | 56 92 | (-) 46624 | -0.006255 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | (+) 46720 | -0.017521 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | 0.020686 |
| 3 5 6 5 | 15 9 1 1 | 69 93 | (+) 46721 | -0.007209 |
| 3 5 6 5 | 15 9 1 1 | 69 93 | (-) 46721 | 0.007371 |
| 2 5 7 5 | 10 8 1 1 | 79 92 | (+) 46647 | 0.005462 |
| 2 5 7 5 | 10 8 1 1 | 79 92 | (-) 46647 | -0.017866 |
| 2 5 7 5 | 11 8 1 1 | 80 92 | (+) 46648 | -0.007951 |
| 2 5 7 5 | 12 8 1 1 | 81 92 | (-) 46649 | 0.008512 |
| 8 6 1 6 | 2 6 1 1 | 2 118 | (-) 48754 | -0.006255 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | 0.023530 |
| 8 6 1 6 | 7 7 2 1 | 15 119 | (-) 48851 | 0.008908 |
| 7 6 2 6 | 9 6 1 1 | 25 118 | (-) 48777 | -0.016129 |
| 7 6 2 6 | 11 6 1 1 | 27 118 | (-) 48779 | 0.007597 |
| 6 6 3 6 | 9 6 1 1 | 40 118 | (-) 48792 | -0.017867 |
| 6 6 3 6 | 11 6 1 1 | 42 118 | (-) 48794 | 0.008512 |
| 3 6 6 6 | 1 5 1 1 | 55 117 | (-) 48723 | 0.006039 |
| 3 6 6 6 | 1 6 1 1 | 55 118 | (-) 48807 | 0.010544 |
| 3 6 6 6 | 3 6 1 1 | 57 118 | (-) 48809 | -0.007016 |
| 3 6 6 6 | 3 9 1 1 | 57 121 | (+) 49061 | 0.008226 |
| 2 6 7 6 | 13 5 1 1 | 82 117 | (+) 48750 | -0.008767 |
| 2 6 7 6 | 13 5 1 1 | 82 117 | (-) 48750 | 0.013948 |
| 2 6 7 6 | 14 5 1 1 | 83 117 | (+) 48751 | -0.006950 |
| 2 6 7 6 | 14 5 1 1 | 83 117 | (-) 48751 | 0.007340 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | 0.020685 |
| 2 6 7 6 | 15 6 1 1 | 84 118 | (-) 48836 | 0.007371 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9922
Printed all single excitations greater than 0.198547
Printed all double excitations greater than 0.004813
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.7750 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4440 %
Double Excitation Contribution (+/-): 0.4338 % / 1.1222 %
||T1||/||T2|| : 7.9542
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 | 70 | | 0.698628 |
| 3 6 | 1 1 | 55 | | -0.698627 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 17 1 1 1 | 17 1 | (-) 17 | 0.006973 |
| 5 4 1 1 | 4 1 2 1 | 32 1 | (-) 32 | -0.006973 |
| 1 4 5 1 | 15 1 1 1 | 101 1 | (-) 101 | -0.008339 |
| 2 4 6 1 | 3 1 1 1 | 116 1 | (-) 116 | 0.008339 |
| 5 3 1 2 | 22 2 1 1 | 22 18 | (-) 2453 | 0.023746 |
| 5 3 1 2 | 9 2 2 1 | 37 18 | (-) 2468 | -0.023745 |
| 5 3 1 2 | 3 4 1 1 | 3 20 | (-) 2720 | 0.007119 |
| 6 3 2 2 | 4 2 1 1 | 60 18 | (+) 2491 | 0.006594 |
| 6 3 2 2 | 4 2 1 1 | 60 18 | (-) 2491 | 0.006450 |
| 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | -0.009480 |
| 7 3 3 2 | 4 2 1 1 | 75 18 | (+) 2506 | -0.006595 |
| 7 3 3 2 | 4 2 1 1 | 75 18 | (-) 2506 | -0.006450 |
| 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.009480 |
| 2 3 6 2 | 6 1 1 1 | 119 17 | (-) 2407 | -0.005975 |
| 3 3 7 2 | 6 1 1 1 | 134 17 | (-) 2422 | 0.005974 |
| 3 3 7 2 | 3 3 1 1 | 131 19 | (-) 2705 | -0.007119 |
| 5 2 1 3 | 2 3 1 1 | 2 34 | (-) 4721 | 0.007992 |
| 5 2 1 3 | 17 3 1 1 | 17 34 | (-) 4736 | -0.005946 |
| 2 2 6 3 | 5 11 1 1 | 118 42 | (-) 5981 | 0.005946 |
| 3 2 7 3 | 5 11 1 1 | 133 42 | (-) 5996 | -0.007993 |
| 1 8 5 5 | 5 5 1 1 | 91 51 | (-) 7241 | 0.007342 |
| 1 8 5 5 | 20 5 1 1 | 106 51 | (-) 7256 | -0.007342 |
| 5 7 1 6 | 12 14 1 1 | 12 68 | (-) 9593 | -0.009097 |
| 5 7 1 6 | 27 14 1 1 | 27 68 | (+) 9608 | 0.007580 |
| 5 7 1 6 | 27 14 1 1 | 27 68 | (-) 9608 | 0.007518 |
| 6 7 2 6 | 15 13 1 1 | 71 67 | (-) 9509 | -0.012821 |
| 7 7 3 6 | 15 13 1 1 | 86 67 | (-) 9524 | 0.008359 |
| 1 7 5 6 | 10 14 1 1 | 96 68 | (-) 9677 | 0.008716 |
| 1 7 5 6 | 25 14 1 1 | 111 68 | (+) 9692 | -0.005394 |
| 1 7 5 6 | 25 14 1 1 | 111 68 | (-) 9692 | -0.006049 |
| 2 7 6 6 | 11 13 1 1 | 124 67 | (+) 9562 | 0.018330 |
| 2 7 6 6 | 12 13 1 1 | 125 67 | (+) 9563 | 0.007933 |
| 5 6 1 7 | 16 7 2 1 | 44 76 | (-) 10769 | -0.008358 |
| 6 6 2 7 | 3 7 1 1 | 59 76 | (+) 10784 | -0.005174 |
| 6 6 2 7 | 3 7 1 1 | 59 76 | (-) 10784 | 0.012821 |
| 6 6 2 7 | 13 8 1 1 | 69 77 | (+) 10937 | 0.005394 |
| 6 6 2 7 | 13 8 1 1 | 69 77 | (-) 10937 | 0.006049 |
| 7 6 3 7 | 13 8 1 1 | 84 77 | (-) 10952 | -0.008716 |
| 2 6 6 7 | 15 7 1 1 | 128 76 | (+) 10853 | -0.007580 |
| 2 6 6 7 | 15 7 1 1 | 128 76 | (-) 10853 | -0.007518 |
| 3 6 7 7 | 15 7 1 1 | 143 76 | (+) 10868 | 0.008054 |
| 3 6 7 7 | 15 7 1 1 | 143 76 | (-) 10868 | 0.009097 |
| 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | 0.009595 |
| 6 4 1 2 | 1 2 2 1 | 16 32 | (+) 15624 | -0.020941 |
| 6 4 1 2 | 1 5 2 1 | 16 35 | (+) 15972 | 0.005308 |
| 6 7 1 5 | 2 2 2 1 | 17 67 | (-) 19685 | -0.005851 |
| 5 7 2 5 | 1 2 1 1 | 31 67 | (-) 19699 | -0.005363 |
| 5 7 2 5 | 9 2 1 1 | 39 67 | (+) 19707 | 0.006152 |
| 5 7 2 5 | 11 2 1 1 | 41 67 | (-) 19709 | -0.005363 |
| 1 7 6 5 | 8 2 1 1 | 89 67 | (-) 19757 | 0.006067 |
| 1 7 6 5 | 9 2 1 1 | 90 67 | (+) 19758 | 0.005023 |
| 1 7 6 5 | 9 2 1 1 | 90 67 | (-) 19758 | -0.006070 |
| 1 7 6 5 | 10 2 1 1 | 91 67 | (+) 19759 | -0.005048 |
| 5 8 2 6 | 1 2 1 1 | 31 82 | (-) 21439 | 0.005749 |
| 5 8 2 6 | 9 2 1 1 | 39 82 | (-) 21447 | 0.005815 |
| 5 8 2 6 | 11 2 1 1 | 41 82 | (-) 21449 | 0.005749 |
| 1 8 6 6 | 8 2 1 1 | 89 82 | (+) 21497 | 0.005134 |
| 1 8 6 6 | 9 2 1 1 | 90 82 | (+) 21498 | -0.011679 |
| 1 8 6 6 | 9 2 1 1 | 90 82 | (-) 21498 | 0.009738 |
| 1 8 6 6 | 9 3 1 1 | 90 83 | (+) 21614 | 0.006388 |
| 1 8 6 6 | 9 3 1 1 | 90 83 | (-) 21614 | -0.005183 |
| 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | -0.009596 |
| 7 1 1 2 | 1 10 2 1 | 16 40 | (+) 30008 | 0.020942 |
| 7 1 1 2 | 1 13 2 1 | 16 43 | (+) 30356 | -0.005308 |
| 7 6 1 5 | 2 2 2 1 | 17 67 | (-) 33141 | 0.005851 |
| 8 6 2 5 | 1 2 1 1 | 31 67 | (+) 33155 | -0.006152 |
| 8 6 2 5 | 3 2 1 1 | 33 67 | (-) 33157 | -0.005363 |
| 5 6 3 5 | 20 2 1 1 | 58 67 | (-) 33182 | 0.005363 |
| 3 6 5 5 | 15 2 1 1 | 81 67 | (-) 33205 | -0.006067 |
| 4 6 6 5 | 1 2 1 1 | 82 67 | (+) 33206 | -0.005024 |
| 4 6 6 5 | 1 2 1 1 | 82 67 | (-) 33206 | 0.006071 |
| 4 6 6 5 | 2 2 1 1 | 83 67 | (+) 33207 | 0.005048 |
| 8 5 2 6 | 1 10 1 1 | 31 90 | (-) 35823 | -0.005820 |
| 8 5 2 6 | 3 10 1 1 | 33 90 | (-) 35825 | 0.005749 |
| 5 5 3 6 | 20 10 1 1 | 58 90 | (-) 35850 | -0.005749 |
| 4 5 6 6 | 1 10 1 1 | 82 90 | (-) 35874 | -0.009737 |
| 4 5 6 6 | 1 11 1 1 | 82 91 | (-) 35990 | 0.005183 |
| 8 5 1 5 | 2 9 2 1 | 10 93 | (-) 46662 | 0.016109 |
| 8 5 1 5 | 4 9 2 1 | 12 93 | (-) 46664 | -0.007610 |
| 7 5 2 5 | 9 8 1 1 | 25 92 | (-) 46593 | -0.006095 |
| 7 5 2 5 | 9 9 1 1 | 25 93 | (-) 46677 | -0.010632 |
| 7 5 2 5 | 11 9 1 1 | 27 93 | (-) 46679 | 0.007117 |
| 6 5 3 5 | 11 12 1 1 | 42 96 | (+) 46946 | -0.008319 |
| 4 5 5 5 | 6 8 1 1 | 52 92 | (+) 46620 | 0.008717 |
| 4 5 5 5 | 6 8 1 1 | 52 92 | (-) 46620 | -0.014177 |
| 4 5 5 5 | 7 8 1 1 | 53 92 | (+) 46621 | 0.006929 |
| 4 5 5 5 | 7 8 1 1 | 53 92 | (-) 46621 | -0.007285 |
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | -0.023901 |
| 4 5 5 5 | 8 9 1 1 | 54 93 | (-) 46706 | -0.008979 |
| 3 5 6 5 | 2 8 1 1 | 56 92 | (-) 46624 | 0.006250 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | (+) 46720 | 0.018331 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | -0.021319 |
| 3 5 6 5 | 15 9 1 1 | 69 93 | (+) 46721 | 0.007933 |
| 3 5 6 5 | 15 9 1 1 | 69 93 | (-) 46721 | -0.007133 |
| 2 5 7 5 | 10 8 1 1 | 79 92 | (+) 46647 | -0.005173 |
| 2 5 7 5 | 10 8 1 1 | 79 92 | (-) 46647 | 0.020570 |
| 2 5 7 5 | 11 8 1 1 | 80 92 | (+) 46648 | 0.008054 |
| 2 5 7 5 | 12 8 1 1 | 81 92 | (-) 46649 | -0.008728 |
| 8 6 1 6 | 2 6 1 1 | 2 118 | (-) 48754 | -0.006250 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | 0.023900 |
| 8 6 1 6 | 7 7 2 1 | 15 119 | (-) 48851 | 0.008980 |
| 7 6 2 6 | 9 6 1 1 | 25 118 | (-) 48777 | -0.016108 |
| 7 6 2 6 | 11 6 1 1 | 27 118 | (-) 48779 | 0.007610 |
| 6 6 3 6 | 9 6 1 1 | 40 118 | (-) 48792 | -0.020571 |
| 6 6 3 6 | 11 6 1 1 | 42 118 | (-) 48794 | 0.008728 |
| 3 6 6 6 | 1 5 1 1 | 55 117 | (-) 48723 | 0.006095 |
| 3 6 6 6 | 1 6 1 1 | 55 118 | (-) 48807 | 0.010631 |
| 3 6 6 6 | 3 6 1 1 | 57 118 | (-) 48809 | -0.007116 |
| 3 6 6 6 | 3 9 1 1 | 57 121 | (+) 49061 | 0.008319 |
| 2 6 7 6 | 13 5 1 1 | 82 117 | (+) 48750 | -0.008718 |
| 2 6 7 6 | 13 5 1 1 | 82 117 | (-) 48750 | 0.014177 |
| 2 6 7 6 | 14 5 1 1 | 83 117 | (+) 48751 | -0.006928 |
| 2 6 7 6 | 14 5 1 1 | 83 117 | (-) 48751 | 0.007285 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | 0.021318 |
| 2 6 7 6 | 15 6 1 1 | 84 118 | (-) 48836 | 0.007133 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.198438
Printed all double excitations greater than 0.004990
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.9077 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0371 %
Double Excitation Contribution (+/-): 31.0178 % / 68.9452 %
||T1||/||T2|| : 0.0193
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 | 70 | | -0.008463 |
| 2 7 | 2 1 | 71 | | -0.005105 |
| 2 7 | 3 1 | 72 | | -0.005140 |
| 2 7 | 7 1 | 76 | | 0.003966 |
| 3 6 | 1 1 | 55 | | 0.008463 |
| 3 6 | 2 1 | 56 | | 0.005100 |
| 3 6 | 3 1 | 57 | | 0.005138 |
| 3 6 | 7 1 | 61 | | -0.003965 |
| 6 3 | 1 1 | 32 | | -0.004950 |
| 7 2 | 1 1 | 17 | | 0.004951 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 8 2 1 1 | 89 82 | (+) 21497 | -0.389036 |
| 1 8 6 6 | 8 2 1 1 | 89 82 | (-) 21497 | -0.400838 |
| 1 8 6 6 | 9 2 1 1 | 90 82 | (+) 21498 | 0.362918 |
| 1 8 6 6 | 9 2 1 1 | 90 82 | (-) 21498 | 0.388321 |
| 3 5 5 6 | 15 10 1 1 | 81 90 | (-) 35873 | 0.400842 |
| 4 5 6 6 | 1 10 1 1 | 82 90 | (-) 35874 | -0.388317 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9520
Printed all single excitations greater than 0.003850
Printed all double excitations greater than 0.199963
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= 1.025589
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.674399 18.351342
2 0.689668 18.766824
3 1.033654 28.127151
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= 1.033654
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.674432 18.352240
2 0.689702 18.767743
3 1.033294 28.117362
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= 1.033294
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.674431 18.352200
2 0.689700 18.767702
3 1.033310 28.117799
Converged root to diff. -0.000016 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -198.161396313879521
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.3522 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5723 %
Double Excitation Contribution (+/-): 0.3925 % / 1.0352 %
||T1||/||T2|| : 8.3093
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 | 70 | | 0.697707 |
| 3 6 | 1 1 | 55 | | 0.697707 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 17 1 1 1 | 17 1 | (-) 17 | -0.006944 |
| 5 4 1 1 | 4 1 2 1 | 32 1 | (-) 32 | -0.006944 |
| 1 4 5 1 | 15 1 1 1 | 101 1 | (-) 101 | 0.008369 |
| 2 4 6 1 | 3 1 1 1 | 116 1 | (-) 116 | 0.008369 |
| 5 3 1 2 | 22 2 1 1 | 22 18 | (-) 2453 | -0.023531 |
| 5 3 1 2 | 9 2 2 1 | 37 18 | (-) 2468 | -0.023531 |
| 5 3 1 2 | 3 4 1 1 | 3 20 | (-) 2720 | 0.007129 |
| 6 3 2 2 | 4 2 1 1 | 60 18 | (+) 2491 | -0.006103 |
| 6 3 2 2 | 4 2 1 1 | 60 18 | (-) 2491 | -0.005829 |
| 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | 0.009373 |
| 7 3 3 2 | 4 2 1 1 | 75 18 | (+) 2506 | -0.006103 |
| 7 3 3 2 | 4 2 1 1 | 75 18 | (-) 2506 | -0.005829 |
| 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.009373 |
| 2 3 6 2 | 6 1 1 1 | 119 17 | (-) 2407 | 0.005568 |
| 3 3 7 2 | 6 1 1 1 | 134 17 | (-) 2422 | 0.005568 |
| 3 3 7 2 | 3 3 1 1 | 131 19 | (-) 2705 | 0.007129 |
| 5 2 1 3 | 2 3 1 1 | 2 34 | (-) 4721 | -0.007754 |
| 5 2 1 3 | 17 3 1 1 | 17 34 | (-) 4736 | -0.005821 |
| 2 2 6 3 | 5 11 1 1 | 118 42 | (-) 5981 | -0.005821 |
| 3 2 7 3 | 5 11 1 1 | 133 42 | (-) 5996 | -0.007754 |
| 1 8 5 5 | 5 5 1 1 | 91 51 | (-) 7241 | -0.006925 |
| 1 8 5 5 | 20 5 1 1 | 106 51 | (-) 7256 | -0.006925 |
| 5 7 1 6 | 12 14 1 1 | 12 68 | (-) 9593 | 0.008963 |
| 5 7 1 6 | 27 14 1 1 | 27 68 | (+) 9608 | 0.007038 |
| 5 7 1 6 | 27 14 1 1 | 27 68 | (-) 9608 | 0.007446 |
| 6 7 2 6 | 15 13 1 1 | 71 67 | (-) 9509 | 0.010262 |
| 7 7 3 6 | 15 13 1 1 | 86 67 | (-) 9524 | 0.006751 |
| 1 7 5 6 | 10 14 1 1 | 96 68 | (-) 9677 | -0.008479 |
| 1 7 5 6 | 25 14 1 1 | 111 68 | (-) 9692 | -0.006292 |
| 2 7 6 6 | 11 13 1 1 | 124 67 | (+) 9562 | 0.017191 |
| 2 7 6 6 | 12 13 1 1 | 125 67 | (+) 9563 | 0.007189 |
| 5 6 1 7 | 16 7 2 1 | 44 76 | (-) 10769 | 0.006751 |
| 6 6 2 7 | 3 7 1 1 | 59 76 | (+) 10784 | -0.005389 |
| 6 6 2 7 | 3 7 1 1 | 59 76 | (-) 10784 | 0.010262 |
| 6 6 2 7 | 13 8 1 1 | 69 77 | (-) 10937 | -0.006292 |
| 7 6 3 7 | 13 8 1 1 | 84 77 | (-) 10952 | -0.008479 |
| 2 6 6 7 | 15 7 1 1 | 128 76 | (+) 10853 | 0.007038 |
| 2 6 6 7 | 15 7 1 1 | 128 76 | (-) 10853 | 0.007446 |
| 3 6 7 7 | 15 7 1 1 | 143 76 | (+) 10868 | 0.007929 |
| 3 6 7 7 | 15 7 1 1 | 143 76 | (-) 10868 | 0.008963 |
| 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | -0.009465 |
| 6 4 1 2 | 1 2 2 1 | 16 32 | (+) 15624 | 0.020817 |
| 6 4 1 2 | 1 5 2 1 | 16 35 | (+) 15972 | -0.005352 |
| 6 7 1 5 | 2 2 2 1 | 17 67 | (-) 19685 | -0.005671 |
| 5 7 2 5 | 1 2 1 1 | 31 67 | (-) 19699 | -0.005247 |
| 5 7 2 5 | 9 2 1 1 | 39 67 | (+) 19707 | 0.006023 |
| 5 7 2 5 | 11 2 1 1 | 41 67 | (-) 19709 | -0.005142 |
| 2 7 5 5 | 15 2 1 1 | 81 67 | (-) 19749 | -0.005473 |
| 1 7 6 5 | 8 2 1 1 | 89 67 | (+) 19757 | 0.005083 |
| 1 7 6 5 | 8 2 1 1 | 89 67 | (-) 19757 | 0.005833 |
| 1 7 6 5 | 9 2 1 1 | 90 67 | (-) 19758 | -0.005639 |
| 1 7 6 5 | 10 2 1 1 | 91 67 | (+) 19759 | -0.004952 |
| 5 8 2 6 | 1 2 1 1 | 31 82 | (-) 21439 | -0.005595 |
| 5 8 2 6 | 9 2 1 1 | 39 82 | (-) 21447 | -0.006474 |
| 5 8 2 6 | 11 2 1 1 | 41 82 | (-) 21449 | -0.005704 |
| 1 8 6 6 | 9 2 1 1 | 90 82 | (-) 21498 | -0.005316 |
| 1 8 6 6 | 11 2 1 1 | 92 82 | (+) 21500 | 0.007647 |
| 1 8 6 6 | 11 2 1 1 | 92 82 | (-) 21500 | -0.005515 |
| 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | -0.009465 |
| 7 1 1 2 | 1 10 2 1 | 16 40 | (+) 30008 | 0.020817 |
| 7 1 1 2 | 1 13 2 1 | 16 43 | (+) 30356 | -0.005352 |
| 7 6 1 5 | 2 2 2 1 | 17 67 | (-) 33141 | -0.005671 |
| 8 6 2 5 | 1 2 1 1 | 31 67 | (+) 33155 | 0.006023 |
| 8 6 2 5 | 3 2 1 1 | 33 67 | (-) 33157 | 0.005142 |
| 5 6 3 5 | 20 2 1 1 | 58 67 | (-) 33182 | -0.005247 |
| 3 6 5 5 | 15 2 1 1 | 81 67 | (+) 33205 | 0.005083 |
| 3 6 5 5 | 15 2 1 1 | 81 67 | (-) 33205 | 0.005833 |
| 4 6 6 5 | 1 2 1 1 | 82 67 | (-) 33206 | -0.005639 |
| 4 6 6 5 | 2 2 1 1 | 83 67 | (+) 33207 | -0.004952 |
| 1 6 7 5 | 20 2 1 1 | 109 67 | (-) 33233 | -0.005473 |
| 8 5 2 6 | 1 10 1 1 | 31 90 | (-) 35823 | -0.006474 |
| 8 5 2 6 | 3 10 1 1 | 33 90 | (-) 35825 | 0.005704 |
| 5 5 3 6 | 20 10 1 1 | 58 90 | (-) 35850 | -0.005595 |
| 4 5 6 6 | 1 10 1 1 | 82 90 | (-) 35874 | -0.005316 |
| 4 5 6 6 | 3 10 1 1 | 84 90 | (-) 35876 | 0.005515 |
| 8 5 1 5 | 2 9 2 1 | 10 93 | (-) 46662 | -0.015922 |
| 8 5 1 5 | 4 9 2 1 | 12 93 | (-) 46664 | 0.007586 |
| 7 5 2 5 | 9 8 1 1 | 25 92 | (-) 46593 | 0.006011 |
| 7 5 2 5 | 9 9 1 1 | 25 93 | (-) 46677 | 0.010478 |
| 7 5 2 5 | 11 9 1 1 | 27 93 | (-) 46679 | -0.006992 |
| 6 5 3 5 | 11 12 1 1 | 42 96 | (+) 46946 | 0.008214 |
| 4 5 5 5 | 6 8 1 1 | 52 92 | (+) 46620 | -0.008632 |
| 4 5 5 5 | 6 8 1 1 | 52 92 | (-) 46620 | 0.013779 |
| 4 5 5 5 | 7 8 1 1 | 53 92 | (+) 46621 | -0.006879 |
| 4 5 5 5 | 7 8 1 1 | 53 92 | (-) 46621 | 0.007266 |
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.023218 |
| 4 5 5 5 | 8 9 1 1 | 54 93 | (-) 46706 | 0.008892 |
| 3 5 6 5 | 2 8 1 1 | 56 92 | (-) 46624 | -0.006248 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | (+) 46720 | -0.017191 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | 0.020380 |
| 3 5 6 5 | 15 9 1 1 | 69 93 | (+) 46721 | -0.007189 |
| 3 5 6 5 | 15 9 1 1 | 69 93 | (-) 46721 | 0.007358 |
| 2 5 7 5 | 10 8 1 1 | 79 92 | (+) 46647 | 0.005389 |
| 2 5 7 5 | 10 8 1 1 | 79 92 | (-) 46647 | -0.017656 |
| 2 5 7 5 | 11 8 1 1 | 80 92 | (+) 46648 | -0.007929 |
| 2 5 7 5 | 12 8 1 1 | 81 92 | (-) 46649 | 0.008501 |
| 8 6 1 6 | 2 6 1 1 | 2 118 | (-) 48754 | -0.006248 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | 0.023218 |
| 8 6 1 6 | 7 7 2 1 | 15 119 | (-) 48851 | 0.008892 |
| 7 6 2 6 | 9 6 1 1 | 25 118 | (-) 48777 | -0.015922 |
| 7 6 2 6 | 11 6 1 1 | 27 118 | (-) 48779 | 0.007586 |
| 6 6 3 6 | 9 6 1 1 | 40 118 | (-) 48792 | -0.017656 |
| 6 6 3 6 | 11 6 1 1 | 42 118 | (-) 48794 | 0.008501 |
| 3 6 6 6 | 1 5 1 1 | 55 117 | (-) 48723 | 0.006011 |
| 3 6 6 6 | 1 6 1 1 | 55 118 | (-) 48807 | 0.010478 |
| 3 6 6 6 | 3 6 1 1 | 57 118 | (-) 48809 | -0.006992 |
| 3 6 6 6 | 3 9 1 1 | 57 121 | (+) 49061 | 0.008214 |
| 2 6 7 6 | 13 5 1 1 | 82 117 | (+) 48750 | -0.008632 |
| 2 6 7 6 | 13 5 1 1 | 82 117 | (-) 48750 | 0.013779 |
| 2 6 7 6 | 14 5 1 1 | 83 117 | (+) 48751 | -0.006879 |
| 2 6 7 6 | 14 5 1 1 | 83 117 | (-) 48751 | 0.007266 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | 0.020380 |
| 2 6 7 6 | 15 6 1 1 | 84 118 | (-) 48836 | 0.007358 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9922
Printed all single excitations greater than 0.198567
Printed all double excitations greater than 0.004779
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.7677 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4670 %
Double Excitation Contribution (+/-): 0.4271 % / 1.1059 %
||T1||/||T2|| : 8.0146
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 | 70 | | 0.698713 |
| 3 6 | 1 1 | 55 | | -0.698713 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 17 1 1 1 | 17 1 | (-) 17 | 0.006953 |
| 5 4 1 1 | 4 1 2 1 | 32 1 | (-) 32 | -0.006953 |
| 1 4 5 1 | 15 1 1 1 | 101 1 | (-) 101 | -0.008326 |
| 2 4 6 1 | 3 1 1 1 | 116 1 | (-) 116 | 0.008326 |
| 5 3 1 2 | 22 2 1 1 | 22 18 | (-) 2453 | 0.023641 |
| 5 3 1 2 | 9 2 2 1 | 37 18 | (-) 2468 | -0.023641 |
| 5 3 1 2 | 3 4 1 1 | 3 20 | (-) 2720 | 0.007117 |
| 6 3 2 2 | 4 2 1 1 | 60 18 | (+) 2491 | 0.006551 |
| 6 3 2 2 | 4 2 1 1 | 60 18 | (-) 2491 | 0.006408 |
| 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | -0.009422 |
| 7 3 3 2 | 4 2 1 1 | 75 18 | (+) 2506 | -0.006551 |
| 7 3 3 2 | 4 2 1 1 | 75 18 | (-) 2506 | -0.006408 |
| 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.009422 |
| 2 3 6 2 | 6 1 1 1 | 119 17 | (-) 2407 | -0.005923 |
| 3 3 7 2 | 6 1 1 1 | 134 17 | (-) 2422 | 0.005923 |
| 3 3 7 2 | 3 3 1 1 | 131 19 | (-) 2705 | -0.007117 |
| 5 2 1 3 | 2 3 1 1 | 2 34 | (-) 4721 | 0.007950 |
| 5 2 1 3 | 17 3 1 1 | 17 34 | (-) 4736 | -0.005901 |
| 2 2 6 3 | 5 11 1 1 | 118 42 | (-) 5981 | 0.005901 |
| 3 2 7 3 | 5 11 1 1 | 133 42 | (-) 5996 | -0.007950 |
| 1 8 5 5 | 5 5 1 1 | 91 51 | (-) 7241 | 0.007295 |
| 1 8 5 5 | 20 5 1 1 | 106 51 | (-) 7256 | -0.007295 |
| 5 7 1 6 | 12 14 1 1 | 12 68 | (-) 9593 | -0.009061 |
| 5 7 1 6 | 27 14 1 1 | 27 68 | (+) 9608 | 0.007545 |
| 5 7 1 6 | 27 14 1 1 | 27 68 | (-) 9608 | 0.007486 |
| 6 7 2 6 | 15 13 1 1 | 71 67 | (-) 9509 | -0.012694 |
| 7 7 3 6 | 15 13 1 1 | 86 67 | (-) 9524 | 0.008242 |
| 1 7 5 6 | 10 14 1 1 | 96 68 | (-) 9677 | 0.008699 |
| 1 7 5 6 | 25 14 1 1 | 111 68 | (+) 9692 | -0.005385 |
| 1 7 5 6 | 25 14 1 1 | 111 68 | (-) 9692 | -0.006039 |
| 2 7 6 6 | 11 13 1 1 | 124 67 | (+) 9562 | 0.017985 |
| 2 7 6 6 | 12 13 1 1 | 125 67 | (+) 9563 | 0.007907 |
| 5 6 1 7 | 16 7 2 1 | 44 76 | (-) 10769 | -0.008242 |
| 6 6 2 7 | 3 7 1 1 | 59 76 | (+) 10784 | -0.005105 |
| 6 6 2 7 | 3 7 1 1 | 59 76 | (-) 10784 | 0.012694 |
| 6 6 2 7 | 13 8 1 1 | 69 77 | (+) 10937 | 0.005385 |
| 6 6 2 7 | 13 8 1 1 | 69 77 | (-) 10937 | 0.006039 |
| 7 6 3 7 | 13 8 1 1 | 84 77 | (-) 10952 | -0.008699 |
| 2 6 6 7 | 15 7 1 1 | 128 76 | (+) 10853 | -0.007545 |
| 2 6 6 7 | 15 7 1 1 | 128 76 | (-) 10853 | -0.007486 |
| 3 6 7 7 | 15 7 1 1 | 143 76 | (+) 10868 | 0.008030 |
| 3 6 7 7 | 15 7 1 1 | 143 76 | (-) 10868 | 0.009061 |
| 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | 0.009534 |
| 6 4 1 2 | 1 2 2 1 | 16 32 | (+) 15624 | -0.020840 |
| 6 4 1 2 | 1 5 2 1 | 16 35 | (+) 15972 | 0.005309 |
| 6 7 1 5 | 2 2 2 1 | 17 67 | (-) 19685 | -0.005836 |
| 5 7 2 5 | 1 2 1 1 | 31 67 | (-) 19699 | -0.005345 |
| 5 7 2 5 | 9 2 1 1 | 39 67 | (+) 19707 | 0.006101 |
| 5 7 2 5 | 11 2 1 1 | 41 67 | (-) 19709 | -0.005345 |
| 1 7 6 5 | 8 2 1 1 | 89 67 | (-) 19757 | 0.006025 |
| 1 7 6 5 | 9 2 1 1 | 90 67 | (+) 19758 | 0.004962 |
| 1 7 6 5 | 9 2 1 1 | 90 67 | (-) 19758 | -0.006036 |
| 1 7 6 5 | 10 2 1 1 | 91 67 | (+) 19759 | -0.005024 |
| 5 8 2 6 | 1 2 1 1 | 31 82 | (-) 21439 | 0.005721 |
| 5 8 2 6 | 9 2 1 1 | 39 82 | (-) 21447 | 0.005741 |
| 5 8 2 6 | 11 2 1 1 | 41 82 | (-) 21449 | 0.005721 |
| 1 8 6 6 | 8 2 1 1 | 89 82 | (+) 21497 | 0.004985 |
| 1 8 6 6 | 9 2 1 1 | 90 82 | (+) 21498 | -0.011484 |
| 1 8 6 6 | 9 2 1 1 | 90 82 | (-) 21498 | 0.009585 |
| 1 8 6 6 | 9 3 1 1 | 90 83 | (+) 21614 | 0.006299 |
| 1 8 6 6 | 9 3 1 1 | 90 83 | (-) 21614 | -0.005132 |
| 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | -0.009534 |
| 7 1 1 2 | 1 10 2 1 | 16 40 | (+) 30008 | 0.020840 |
| 7 1 1 2 | 1 13 2 1 | 16 43 | (+) 30356 | -0.005309 |
| 7 6 1 5 | 2 2 2 1 | 17 67 | (-) 33141 | 0.005836 |
| 8 6 2 5 | 1 2 1 1 | 31 67 | (+) 33155 | -0.006101 |
| 8 6 2 5 | 3 2 1 1 | 33 67 | (-) 33157 | -0.005345 |
| 5 6 3 5 | 20 2 1 1 | 58 67 | (-) 33182 | 0.005345 |
| 3 6 5 5 | 15 2 1 1 | 81 67 | (-) 33205 | -0.006025 |
| 4 6 6 5 | 1 2 1 1 | 82 67 | (+) 33206 | -0.004962 |
| 4 6 6 5 | 1 2 1 1 | 82 67 | (-) 33206 | 0.006036 |
| 4 6 6 5 | 2 2 1 1 | 83 67 | (+) 33207 | 0.005024 |
| 8 5 2 6 | 1 10 1 1 | 31 90 | (-) 35823 | -0.005741 |
| 8 5 2 6 | 3 10 1 1 | 33 90 | (-) 35825 | 0.005721 |
| 5 5 3 6 | 20 10 1 1 | 58 90 | (-) 35850 | -0.005721 |
| 4 5 6 6 | 1 10 1 1 | 82 90 | (-) 35874 | -0.009585 |
| 4 5 6 6 | 1 11 1 1 | 82 91 | (-) 35990 | 0.005132 |
| 8 5 1 5 | 2 9 2 1 | 10 93 | (-) 46662 | 0.015901 |
| 8 5 1 5 | 4 9 2 1 | 12 93 | (-) 46664 | -0.007599 |
| 7 5 2 5 | 9 8 1 1 | 25 92 | (-) 46593 | -0.006067 |
| 7 5 2 5 | 9 9 1 1 | 25 93 | (-) 46677 | -0.010564 |
| 7 5 2 5 | 11 9 1 1 | 27 93 | (-) 46679 | 0.007091 |
| 6 5 3 5 | 11 12 1 1 | 42 96 | (+) 46946 | -0.008304 |
| 4 5 5 5 | 6 8 1 1 | 52 92 | (+) 46620 | 0.008579 |
| 4 5 5 5 | 6 8 1 1 | 52 92 | (-) 46620 | -0.014003 |
| 4 5 5 5 | 7 8 1 1 | 53 92 | (+) 46621 | 0.006855 |
| 4 5 5 5 | 7 8 1 1 | 53 92 | (-) 46621 | -0.007208 |
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | -0.023579 |
| 4 5 5 5 | 8 9 1 1 | 54 93 | (-) 46706 | -0.008962 |
| 3 5 6 5 | 2 8 1 1 | 56 92 | (-) 46624 | 0.006242 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | (+) 46720 | 0.017985 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | -0.021006 |
| 3 5 6 5 | 15 9 1 1 | 69 93 | (+) 46721 | 0.007907 |
| 3 5 6 5 | 15 9 1 1 | 69 93 | (-) 46721 | -0.007119 |
| 2 5 7 5 | 10 8 1 1 | 79 92 | (+) 46647 | -0.005105 |
| 2 5 7 5 | 10 8 1 1 | 79 92 | (-) 46647 | 0.020354 |
| 2 5 7 5 | 11 8 1 1 | 80 92 | (+) 46648 | 0.008030 |
| 2 5 7 5 | 12 8 1 1 | 81 92 | (-) 46649 | -0.008716 |
| 8 6 1 6 | 2 6 1 1 | 2 118 | (-) 48754 | -0.006242 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | 0.023579 |
| 8 6 1 6 | 7 7 2 1 | 15 119 | (-) 48851 | 0.008962 |
| 7 6 2 6 | 9 6 1 1 | 25 118 | (-) 48777 | -0.015901 |
| 7 6 2 6 | 11 6 1 1 | 27 118 | (-) 48779 | 0.007599 |
| 6 6 3 6 | 9 6 1 1 | 40 118 | (-) 48792 | -0.020354 |
| 6 6 3 6 | 11 6 1 1 | 42 118 | (-) 48794 | 0.008716 |
| 3 6 6 6 | 1 5 1 1 | 55 117 | (-) 48723 | 0.006067 |
| 3 6 6 6 | 1 6 1 1 | 55 118 | (-) 48807 | 0.010564 |
| 3 6 6 6 | 3 6 1 1 | 57 118 | (-) 48809 | -0.007091 |
| 3 6 6 6 | 3 9 1 1 | 57 121 | (+) 49061 | 0.008304 |
| 2 6 7 6 | 13 5 1 1 | 82 117 | (+) 48750 | -0.008579 |
| 2 6 7 6 | 13 5 1 1 | 82 117 | (-) 48750 | 0.014003 |
| 2 6 7 6 | 14 5 1 1 | 83 117 | (+) 48751 | -0.006855 |
| 2 6 7 6 | 14 5 1 1 | 83 117 | (-) 48751 | 0.007208 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | 0.021006 |
| 2 6 7 6 | 15 6 1 1 | 84 118 | (-) 48836 | 0.007119 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.198461
Printed all double excitations greater than 0.004953
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.1178 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0390 %
Double Excitation Contribution (+/-): 30.7795 % / 69.1815 %
||T1||/||T2|| : 0.0197
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 | 70 | | -0.008554 |
| 2 7 | 2 1 | 71 | | -0.005253 |
| 2 7 | 3 1 | 72 | | -0.005209 |
| 2 7 | 7 1 | 76 | | 0.003999 |
| 3 6 | 1 1 | 55 | | 0.008554 |
| 3 6 | 2 1 | 56 | | 0.005253 |
| 3 6 | 3 1 | 57 | | 0.005209 |
| 3 6 | 7 1 | 61 | | -0.003999 |
| 6 3 | 1 1 | 32 | | -0.005454 |
| 7 2 | 1 1 | 17 | | 0.005454 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 8 2 1 1 | 89 82 | (+) 21497 | -0.383644 |
| 1 8 6 6 | 8 2 1 1 | 89 82 | (-) 21497 | -0.398372 |
| 1 8 6 6 | 9 2 1 1 | 90 82 | (+) 21498 | 0.364914 |
| 1 8 6 6 | 9 2 1 1 | 90 82 | (-) 21498 | 0.391747 |
| 3 5 5 6 | 15 10 1 1 | 81 90 | (-) 35873 | 0.398371 |
| 4 5 6 6 | 1 10 1 1 | 82 90 | (-) 35874 | -0.391746 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9513
Printed all single excitations greater than 0.003949
Printed all double excitations greater than 0.199961
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= 0.689700
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.673891 18.337511
2 0.689196 18.753972
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= 0.689196
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.673889 18.337465
2 0.689194 18.753926
Converged root to diff. 0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -198.505512349096563
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.3375 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6060 %
Double Excitation Contribution (+/-): 0.3833 % / 1.0107 %
||T1||/||T2|| : 8.4103
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 | 70 | | 0.697832 |
| 3 6 | 1 1 | 55 | | 0.697832 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 17 1 1 1 | 17 1 | (-) 17 | -0.006908 |
| 5 4 1 1 | 4 1 2 1 | 32 1 | (-) 32 | -0.006908 |
| 1 4 5 1 | 15 1 1 1 | 101 1 | (-) 101 | 0.008345 |
| 2 4 6 1 | 3 1 1 1 | 116 1 | (-) 116 | 0.008345 |
| 5 3 1 2 | 22 2 1 1 | 22 18 | (-) 2453 | -0.023359 |
| 5 3 1 2 | 9 2 2 1 | 37 18 | (-) 2468 | -0.023359 |
| 5 3 1 2 | 3 4 1 1 | 3 20 | (-) 2720 | 0.007124 |
| 6 3 2 2 | 4 2 1 1 | 60 18 | (+) 2491 | -0.006027 |
| 6 3 2 2 | 4 2 1 1 | 60 18 | (-) 2491 | -0.005758 |
| 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | 0.009278 |
| 7 3 3 2 | 4 2 1 1 | 75 18 | (+) 2506 | -0.006027 |
| 7 3 3 2 | 4 2 1 1 | 75 18 | (-) 2506 | -0.005758 |
| 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.009278 |
| 2 3 6 2 | 6 1 1 1 | 119 17 | (-) 2407 | 0.005485 |
| 3 3 7 2 | 6 1 1 1 | 134 17 | (-) 2422 | 0.005485 |
| 3 3 7 2 | 3 3 1 1 | 131 19 | (-) 2705 | 0.007124 |
| 5 2 1 3 | 2 3 1 1 | 2 34 | (-) 4721 | -0.007683 |
| 5 2 1 3 | 17 3 1 1 | 17 34 | (-) 4736 | -0.005748 |
| 2 2 6 3 | 5 11 1 1 | 118 42 | (-) 5981 | -0.005748 |
| 3 2 7 3 | 5 11 1 1 | 133 42 | (-) 5996 | -0.007683 |
| 1 8 5 5 | 5 5 1 1 | 91 51 | (-) 7241 | -0.006849 |
| 1 8 5 5 | 20 5 1 1 | 106 51 | (-) 7256 | -0.006849 |
| 5 7 1 6 | 12 14 1 1 | 12 68 | (-) 9593 | 0.008901 |
| 5 7 1 6 | 27 14 1 1 | 27 68 | (+) 9608 | 0.006980 |
| 5 7 1 6 | 27 14 1 1 | 27 68 | (-) 9608 | 0.007387 |
| 6 7 2 6 | 15 13 1 1 | 71 67 | (-) 9509 | 0.010062 |
| 7 7 3 6 | 15 13 1 1 | 86 67 | (-) 9524 | 0.006571 |
| 1 7 5 6 | 10 14 1 1 | 96 68 | (-) 9677 | -0.008453 |
| 1 7 5 6 | 25 14 1 1 | 111 68 | (-) 9692 | -0.006272 |
| 2 7 6 6 | 11 13 1 1 | 124 67 | (+) 9562 | 0.016661 |
| 2 7 6 6 | 12 13 1 1 | 125 67 | (+) 9563 | 0.007148 |
| 5 6 1 7 | 16 7 2 1 | 44 76 | (-) 10769 | 0.006571 |
| 6 6 2 7 | 3 7 1 1 | 59 76 | (+) 10784 | -0.005275 |
| 6 6 2 7 | 3 7 1 1 | 59 76 | (-) 10784 | 0.010062 |
| 6 6 2 7 | 13 8 1 1 | 69 77 | (-) 10937 | -0.006272 |
| 7 6 3 7 | 13 8 1 1 | 84 77 | (-) 10952 | -0.008453 |
| 2 6 6 7 | 15 7 1 1 | 128 76 | (+) 10853 | 0.006980 |
| 2 6 6 7 | 15 7 1 1 | 128 76 | (-) 10853 | 0.007387 |
| 3 6 7 7 | 15 7 1 1 | 143 76 | (+) 10868 | 0.007886 |
| 3 6 7 7 | 15 7 1 1 | 143 76 | (-) 10868 | 0.008901 |
| 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | -0.009363 |
| 6 4 1 2 | 1 2 2 1 | 16 32 | (+) 15624 | 0.020648 |
| 6 4 1 2 | 1 5 2 1 | 16 35 | (+) 15972 | -0.005352 |
| 6 7 1 5 | 2 2 2 1 | 17 67 | (-) 19685 | -0.005645 |
| 5 7 2 5 | 1 2 1 1 | 31 67 | (-) 19699 | -0.005214 |
| 5 7 2 5 | 9 2 1 1 | 39 67 | (+) 19707 | 0.005940 |
| 5 7 2 5 | 11 2 1 1 | 41 67 | (-) 19709 | -0.005109 |
| 2 7 5 5 | 15 2 1 1 | 81 67 | (-) 19749 | -0.005446 |
| 1 7 6 5 | 8 2 1 1 | 89 67 | (+) 19757 | 0.005019 |
| 1 7 6 5 | 8 2 1 1 | 89 67 | (-) 19757 | 0.005768 |
| 1 7 6 5 | 9 2 1 1 | 90 67 | (-) 19758 | -0.005586 |
| 1 7 6 5 | 10 2 1 1 | 91 67 | (+) 19759 | -0.004910 |
| 5 8 2 6 | 1 2 1 1 | 31 82 | (-) 21439 | -0.005545 |
| 5 8 2 6 | 9 2 1 1 | 39 82 | (-) 21447 | -0.006327 |
| 5 8 2 6 | 11 2 1 1 | 41 82 | (-) 21449 | -0.005650 |
| 1 8 6 6 | 9 2 1 1 | 90 82 | (-) 21498 | -0.005160 |
| 1 8 6 6 | 11 2 1 1 | 92 82 | (+) 21500 | 0.007577 |
| 1 8 6 6 | 11 2 1 1 | 92 82 | (-) 21500 | -0.005474 |
| 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | -0.009363 |
| 7 1 1 2 | 1 10 2 1 | 16 40 | (+) 30008 | 0.020648 |
| 7 1 1 2 | 1 13 2 1 | 16 43 | (+) 30356 | -0.005352 |
| 7 6 1 5 | 2 2 2 1 | 17 67 | (-) 33141 | -0.005645 |
| 8 6 2 5 | 1 2 1 1 | 31 67 | (+) 33155 | 0.005940 |
| 8 6 2 5 | 3 2 1 1 | 33 67 | (-) 33157 | 0.005109 |
| 5 6 3 5 | 20 2 1 1 | 58 67 | (-) 33182 | -0.005214 |
| 3 6 5 5 | 15 2 1 1 | 81 67 | (+) 33205 | 0.005019 |
| 3 6 5 5 | 15 2 1 1 | 81 67 | (-) 33205 | 0.005768 |
| 4 6 6 5 | 1 2 1 1 | 82 67 | (-) 33206 | -0.005586 |
| 4 6 6 5 | 2 2 1 1 | 83 67 | (+) 33207 | -0.004910 |
| 1 6 7 5 | 20 2 1 1 | 109 67 | (-) 33233 | -0.005446 |
| 8 5 2 6 | 1 10 1 1 | 31 90 | (-) 35823 | -0.006327 |
| 8 5 2 6 | 3 10 1 1 | 33 90 | (-) 35825 | 0.005650 |
| 5 5 3 6 | 20 10 1 1 | 58 90 | (-) 35850 | -0.005545 |
| 4 5 6 6 | 1 10 1 1 | 82 90 | (-) 35874 | -0.005160 |
| 4 5 6 6 | 3 10 1 1 | 84 90 | (-) 35876 | 0.005474 |
| 8 5 1 5 | 2 9 2 1 | 10 93 | (-) 46662 | -0.015590 |
| 8 5 1 5 | 4 9 2 1 | 12 93 | (-) 46664 | 0.007567 |
| 7 5 2 5 | 9 8 1 1 | 25 92 | (-) 46593 | 0.005960 |
| 7 5 2 5 | 9 9 1 1 | 25 93 | (-) 46677 | 0.010368 |
| 7 5 2 5 | 11 9 1 1 | 27 93 | (-) 46679 | -0.006949 |
| 6 5 3 5 | 11 12 1 1 | 42 96 | (+) 46946 | 0.008185 |
| 4 5 5 5 | 6 8 1 1 | 52 92 | (+) 46620 | -0.008415 |
| 4 5 5 5 | 6 8 1 1 | 52 92 | (-) 46620 | 0.013504 |
| 4 5 5 5 | 7 8 1 1 | 53 92 | (+) 46621 | -0.006765 |
| 4 5 5 5 | 7 8 1 1 | 53 92 | (-) 46621 | 0.007145 |
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.022710 |
| 4 5 5 5 | 8 9 1 1 | 54 93 | (-) 46706 | 0.008860 |
| 3 5 6 5 | 2 8 1 1 | 56 92 | (-) 46624 | -0.006232 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | (+) 46720 | -0.016661 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | 0.019884 |
| 3 5 6 5 | 15 9 1 1 | 69 93 | (+) 46721 | -0.007148 |
| 3 5 6 5 | 15 9 1 1 | 69 93 | (-) 46721 | 0.007331 |
| 2 5 7 5 | 10 8 1 1 | 79 92 | (+) 46647 | 0.005275 |
| 2 5 7 5 | 10 8 1 1 | 79 92 | (-) 46647 | -0.017318 |
| 2 5 7 5 | 11 8 1 1 | 80 92 | (+) 46648 | -0.007886 |
| 2 5 7 5 | 12 8 1 1 | 81 92 | (-) 46649 | 0.008480 |
| 8 6 1 6 | 2 6 1 1 | 2 118 | (-) 48754 | -0.006232 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | 0.022710 |
| 8 6 1 6 | 7 7 2 1 | 15 119 | (-) 48851 | 0.008860 |
| 7 6 2 6 | 9 6 1 1 | 25 118 | (-) 48777 | -0.015590 |
| 7 6 2 6 | 11 6 1 1 | 27 118 | (-) 48779 | 0.007567 |
| 6 6 3 6 | 9 6 1 1 | 40 118 | (-) 48792 | -0.017318 |
| 6 6 3 6 | 11 6 1 1 | 42 118 | (-) 48794 | 0.008480 |
| 3 6 6 6 | 1 5 1 1 | 55 117 | (-) 48723 | 0.005960 |
| 3 6 6 6 | 1 6 1 1 | 55 118 | (-) 48807 | 0.010368 |
| 3 6 6 6 | 3 6 1 1 | 57 118 | (-) 48809 | -0.006949 |
| 3 6 6 6 | 3 9 1 1 | 57 121 | (+) 49061 | 0.008185 |
| 2 6 7 6 | 13 5 1 1 | 82 117 | (+) 48750 | -0.008415 |
| 2 6 7 6 | 13 5 1 1 | 82 117 | (-) 48750 | 0.013504 |
| 2 6 7 6 | 14 5 1 1 | 83 117 | (+) 48751 | -0.006765 |
| 2 6 7 6 | 14 5 1 1 | 83 117 | (-) 48751 | 0.007145 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | 0.019884 |
| 2 6 7 6 | 15 6 1 1 | 84 118 | (-) 48836 | 0.007331 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9922
Printed all single excitations greater than 0.198601
Printed all double excitations greater than 0.004723
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.7539 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5046 %
Double Excitation Contribution (+/-): 0.4162 % / 1.0791 %
||T1||/||T2|| : 8.1163
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 | 70 | | 0.698854 |
| 3 6 | 1 1 | 55 | | -0.698854 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 17 1 1 1 | 17 1 | (-) 17 | 0.006917 |
| 5 4 1 1 | 4 1 2 1 | 32 1 | (-) 32 | -0.006917 |
| 1 4 5 1 | 15 1 1 1 | 101 1 | (-) 101 | -0.008302 |
| 2 4 6 1 | 3 1 1 1 | 116 1 | (-) 116 | 0.008302 |
| 5 3 1 2 | 22 2 1 1 | 22 18 | (-) 2453 | 0.023462 |
| 5 3 1 2 | 9 2 2 1 | 37 18 | (-) 2468 | -0.023462 |
| 5 3 1 2 | 3 4 1 1 | 3 20 | (-) 2720 | 0.007111 |
| 6 3 2 2 | 4 2 1 1 | 60 18 | (+) 2491 | 0.006476 |
| 6 3 2 2 | 4 2 1 1 | 60 18 | (-) 2491 | 0.006336 |
| 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | -0.009323 |
| 7 3 3 2 | 4 2 1 1 | 75 18 | (+) 2506 | -0.006476 |
| 7 3 3 2 | 4 2 1 1 | 75 18 | (-) 2506 | -0.006336 |
| 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.009323 |
| 2 3 6 2 | 6 1 1 1 | 119 17 | (-) 2407 | -0.005836 |
| 3 3 7 2 | 6 1 1 1 | 134 17 | (-) 2422 | 0.005836 |
| 3 3 7 2 | 3 3 1 1 | 131 19 | (-) 2705 | -0.007111 |
| 5 2 1 3 | 2 3 1 1 | 2 34 | (-) 4721 | 0.007879 |
| 5 2 1 3 | 17 3 1 1 | 17 34 | (-) 4736 | -0.005828 |
| 2 2 6 3 | 5 11 1 1 | 118 42 | (-) 5981 | 0.005828 |
| 3 2 7 3 | 5 11 1 1 | 133 42 | (-) 5996 | -0.007879 |
| 1 8 5 5 | 5 5 1 1 | 91 51 | (-) 7241 | 0.007216 |
| 1 8 5 5 | 20 5 1 1 | 106 51 | (-) 7256 | -0.007216 |
| 5 7 1 6 | 12 14 1 1 | 12 68 | (-) 9593 | -0.008998 |
| 5 7 1 6 | 27 14 1 1 | 27 68 | (+) 9608 | 0.007483 |
| 5 7 1 6 | 27 14 1 1 | 27 68 | (-) 9608 | 0.007428 |
| 6 7 2 6 | 15 13 1 1 | 71 67 | (-) 9509 | -0.012487 |
| 7 7 3 6 | 15 13 1 1 | 86 67 | (-) 9524 | 0.008052 |
| 1 7 5 6 | 10 14 1 1 | 96 68 | (-) 9677 | 0.008671 |
| 1 7 5 6 | 25 14 1 1 | 111 68 | (+) 9692 | -0.005367 |
| 1 7 5 6 | 25 14 1 1 | 111 68 | (-) 9692 | -0.006020 |
| 2 7 6 6 | 11 13 1 1 | 124 67 | (+) 9562 | 0.017427 |
| 2 7 6 6 | 12 13 1 1 | 125 67 | (+) 9563 | 0.007860 |
| 5 6 1 7 | 16 7 2 1 | 44 76 | (-) 10769 | -0.008052 |
| 6 6 2 7 | 3 7 1 1 | 59 76 | (+) 10784 | -0.004994 |
| 6 6 2 7 | 3 7 1 1 | 59 76 | (-) 10784 | 0.012487 |
| 6 6 2 7 | 13 8 1 1 | 69 77 | (+) 10937 | 0.005367 |
| 6 6 2 7 | 13 8 1 1 | 69 77 | (-) 10937 | 0.006020 |
| 7 6 3 7 | 13 8 1 1 | 84 77 | (-) 10952 | -0.008671 |
| 2 6 6 7 | 15 7 1 1 | 128 76 | (+) 10853 | -0.007483 |
| 2 6 6 7 | 15 7 1 1 | 128 76 | (-) 10853 | -0.007428 |
| 3 6 7 7 | 15 7 1 1 | 143 76 | (+) 10868 | 0.007987 |
| 3 6 7 7 | 15 7 1 1 | 143 76 | (-) 10868 | 0.008998 |
| 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | 0.009429 |
| 6 4 1 2 | 1 2 2 1 | 16 32 | (+) 15624 | -0.020664 |
| 6 4 1 2 | 1 5 2 1 | 16 35 | (+) 15972 | 0.005309 |
| 6 7 1 5 | 2 2 2 1 | 17 67 | (-) 19685 | -0.005810 |
| 5 7 2 5 | 1 2 1 1 | 31 67 | (-) 19699 | -0.005313 |
| 5 7 2 5 | 9 2 1 1 | 39 67 | (+) 19707 | 0.006015 |
| 5 7 2 5 | 11 2 1 1 | 41 67 | (-) 19709 | -0.005313 |
| 1 7 6 5 | 8 2 1 1 | 89 67 | (-) 19757 | 0.005955 |
| 1 7 6 5 | 9 2 1 1 | 90 67 | (-) 19758 | -0.005977 |
| 1 7 6 5 | 10 2 1 1 | 91 67 | (+) 19759 | -0.004982 |
| 5 8 2 6 | 1 2 1 1 | 31 82 | (-) 21439 | 0.005672 |
| 5 8 2 6 | 9 2 1 1 | 39 82 | (-) 21447 | 0.005613 |
| 5 8 2 6 | 11 2 1 1 | 41 82 | (-) 21449 | 0.005672 |
| 1 8 6 6 | 9 2 1 1 | 90 82 | (+) 21498 | -0.011156 |
| 1 8 6 6 | 9 2 1 1 | 90 82 | (-) 21498 | 0.009334 |
| 1 8 6 6 | 9 3 1 1 | 90 83 | (+) 21614 | 0.006149 |
| 1 8 6 6 | 9 3 1 1 | 90 83 | (-) 21614 | -0.005035 |
| 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | -0.009429 |
| 7 1 1 2 | 1 10 2 1 | 16 40 | (+) 30008 | 0.020664 |
| 7 1 1 2 | 1 13 2 1 | 16 43 | (+) 30356 | -0.005309 |
| 7 6 1 5 | 2 2 2 1 | 17 67 | (-) 33141 | 0.005810 |
| 8 6 2 5 | 1 2 1 1 | 31 67 | (+) 33155 | -0.006015 |
| 8 6 2 5 | 3 2 1 1 | 33 67 | (-) 33157 | -0.005313 |
| 5 6 3 5 | 20 2 1 1 | 58 67 | (-) 33182 | 0.005313 |
| 3 6 5 5 | 15 2 1 1 | 81 67 | (-) 33205 | -0.005955 |
| 4 6 6 5 | 1 2 1 1 | 82 67 | (-) 33206 | 0.005977 |
| 4 6 6 5 | 2 2 1 1 | 83 67 | (+) 33207 | 0.004982 |
| 8 5 2 6 | 1 10 1 1 | 31 90 | (-) 35823 | -0.005613 |
| 8 5 2 6 | 3 10 1 1 | 33 90 | (-) 35825 | 0.005672 |
| 5 5 3 6 | 20 10 1 1 | 58 90 | (-) 35850 | -0.005672 |
| 4 5 6 6 | 1 10 1 1 | 82 90 | (-) 35874 | -0.009334 |
| 4 5 6 6 | 1 11 1 1 | 82 91 | (-) 35990 | 0.005035 |
| 8 5 1 5 | 2 9 2 1 | 10 93 | (-) 46662 | 0.015563 |
| 8 5 1 5 | 4 9 2 1 | 12 93 | (-) 46664 | -0.007579 |
| 7 5 2 5 | 9 8 1 1 | 25 92 | (-) 46593 | -0.006017 |
| 7 5 2 5 | 9 9 1 1 | 25 93 | (-) 46677 | -0.010450 |
| 7 5 2 5 | 11 9 1 1 | 27 93 | (-) 46679 | 0.007047 |
| 6 5 3 5 | 11 12 1 1 | 42 96 | (+) 46946 | -0.008274 |
| 4 5 5 5 | 6 8 1 1 | 52 92 | (+) 46620 | 0.008354 |
| 4 5 5 5 | 6 8 1 1 | 52 92 | (-) 46620 | -0.013716 |
| 4 5 5 5 | 7 8 1 1 | 53 92 | (+) 46621 | 0.006738 |
| 4 5 5 5 | 7 8 1 1 | 53 92 | (-) 46621 | -0.007085 |
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | -0.023053 |
| 4 5 5 5 | 8 9 1 1 | 54 93 | (-) 46706 | -0.008930 |
| 3 5 6 5 | 2 8 1 1 | 56 92 | (-) 46624 | 0.006226 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | (+) 46720 | 0.017427 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | -0.020495 |
| 3 5 6 5 | 15 9 1 1 | 69 93 | (+) 46721 | 0.007860 |
| 3 5 6 5 | 15 9 1 1 | 69 93 | (-) 46721 | -0.007093 |
| 2 5 7 5 | 10 8 1 1 | 79 92 | (+) 46647 | -0.004994 |
| 2 5 7 5 | 10 8 1 1 | 79 92 | (-) 46647 | 0.019999 |
| 2 5 7 5 | 11 8 1 1 | 80 92 | (+) 46648 | 0.007987 |
| 2 5 7 5 | 12 8 1 1 | 81 92 | (-) 46649 | -0.008693 |
| 8 6 1 6 | 2 6 1 1 | 2 118 | (-) 48754 | -0.006226 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | 0.023053 |
| 8 6 1 6 | 7 7 2 1 | 15 119 | (-) 48851 | 0.008930 |
| 7 6 2 6 | 9 6 1 1 | 25 118 | (-) 48777 | -0.015563 |
| 7 6 2 6 | 11 6 1 1 | 27 118 | (-) 48779 | 0.007579 |
| 6 6 3 6 | 9 6 1 1 | 40 118 | (-) 48792 | -0.019999 |
| 6 6 3 6 | 11 6 1 1 | 42 118 | (-) 48794 | 0.008693 |
| 3 6 6 6 | 1 5 1 1 | 55 117 | (-) 48723 | 0.006017 |
| 3 6 6 6 | 1 6 1 1 | 55 118 | (-) 48807 | 0.010450 |
| 3 6 6 6 | 3 6 1 1 | 57 118 | (-) 48809 | -0.007047 |
| 3 6 6 6 | 3 9 1 1 | 57 121 | (+) 49061 | 0.008274 |
| 2 6 7 6 | 13 5 1 1 | 82 117 | (+) 48750 | -0.008354 |
| 2 6 7 6 | 13 5 1 1 | 82 117 | (-) 48750 | 0.013716 |
| 2 6 7 6 | 14 5 1 1 | 83 117 | (+) 48751 | -0.006738 |
| 2 6 7 6 | 14 5 1 1 | 83 117 | (-) 48751 | 0.007085 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | 0.020495 |
| 2 6 7 6 | 15 6 1 1 | 84 118 | (-) 48836 | 0.007093 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.198499
Printed all double excitations greater than 0.004891
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.673889
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.673870 18.336941
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 -198.520836244921583
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.3369 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6072 %
Double Excitation Contribution (+/-): 0.3830 % / 1.0098 %
||T1||/||T2|| : 8.4142
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 | 70 | | 0.697838 |
| 3 6 | 1 1 | 55 | | 0.697838 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 17 1 1 1 | 17 1 | (-) 17 | -0.006906 |
| 5 4 1 1 | 4 1 2 1 | 32 1 | (-) 32 | -0.006906 |
| 1 4 5 1 | 15 1 1 1 | 101 1 | (-) 101 | 0.008344 |
| 2 4 6 1 | 3 1 1 1 | 116 1 | (-) 116 | 0.008344 |
| 5 3 1 2 | 22 2 1 1 | 22 18 | (-) 2453 | -0.023352 |
| 5 3 1 2 | 9 2 2 1 | 37 18 | (-) 2468 | -0.023352 |
| 5 3 1 2 | 3 4 1 1 | 3 20 | (-) 2720 | 0.007124 |
| 6 3 2 2 | 4 2 1 1 | 60 18 | (+) 2491 | -0.006024 |
| 6 3 2 2 | 4 2 1 1 | 60 18 | (-) 2491 | -0.005755 |
| 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | 0.009275 |
| 7 3 3 2 | 4 2 1 1 | 75 18 | (+) 2506 | -0.006024 |
| 7 3 3 2 | 4 2 1 1 | 75 18 | (-) 2506 | -0.005755 |
| 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.009275 |
| 2 3 6 2 | 6 1 1 1 | 119 17 | (-) 2407 | 0.005481 |
| 3 3 7 2 | 6 1 1 1 | 134 17 | (-) 2422 | 0.005481 |
| 3 3 7 2 | 3 3 1 1 | 131 19 | (-) 2705 | 0.007124 |
| 5 2 1 3 | 2 3 1 1 | 2 34 | (-) 4721 | -0.007677 |
| 5 2 1 3 | 17 3 1 1 | 17 34 | (-) 4736 | -0.005742 |
| 2 2 6 3 | 5 11 1 1 | 118 42 | (-) 5981 | -0.005742 |
| 3 2 7 3 | 5 11 1 1 | 133 42 | (-) 5996 | -0.007677 |
| 1 8 5 5 | 5 5 1 1 | 91 51 | (-) 7241 | -0.006844 |
| 1 8 5 5 | 20 5 1 1 | 106 51 | (-) 7256 | -0.006844 |
| 5 7 1 6 | 12 14 1 1 | 12 68 | (-) 9593 | 0.008898 |
| 5 7 1 6 | 27 14 1 1 | 27 68 | (+) 9608 | 0.006977 |
| 5 7 1 6 | 27 14 1 1 | 27 68 | (-) 9608 | 0.007385 |
| 6 7 2 6 | 15 13 1 1 | 71 67 | (-) 9509 | 0.010053 |
| 7 7 3 6 | 15 13 1 1 | 86 67 | (-) 9524 | 0.006564 |
| 1 7 5 6 | 10 14 1 1 | 96 68 | (-) 9677 | -0.008452 |
| 1 7 5 6 | 25 14 1 1 | 111 68 | (-) 9692 | -0.006273 |
| 2 7 6 6 | 11 13 1 1 | 124 67 | (+) 9562 | 0.016645 |
| 2 7 6 6 | 12 13 1 1 | 125 67 | (+) 9563 | 0.007146 |
| 5 6 1 7 | 16 7 2 1 | 44 76 | (-) 10769 | 0.006564 |
| 6 6 2 7 | 3 7 1 1 | 59 76 | (+) 10784 | -0.005270 |
| 6 6 2 7 | 3 7 1 1 | 59 76 | (-) 10784 | 0.010053 |
| 6 6 2 7 | 13 8 1 1 | 69 77 | (-) 10937 | -0.006273 |
| 7 6 3 7 | 13 8 1 1 | 84 77 | (-) 10952 | -0.008452 |
| 2 6 6 7 | 15 7 1 1 | 128 76 | (+) 10853 | 0.006977 |
| 2 6 6 7 | 15 7 1 1 | 128 76 | (-) 10853 | 0.007385 |
| 3 6 7 7 | 15 7 1 1 | 143 76 | (+) 10868 | 0.007884 |
| 3 6 7 7 | 15 7 1 1 | 143 76 | (-) 10868 | 0.008898 |
| 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | -0.009359 |
| 6 4 1 2 | 1 2 2 1 | 16 32 | (+) 15624 | 0.020641 |
| 6 4 1 2 | 1 5 2 1 | 16 35 | (+) 15972 | -0.005352 |
| 6 7 1 5 | 2 2 2 1 | 17 67 | (-) 19685 | -0.005644 |
| 5 7 2 5 | 1 2 1 1 | 31 67 | (-) 19699 | -0.005213 |
| 5 7 2 5 | 9 2 1 1 | 39 67 | (+) 19707 | 0.005935 |
| 5 7 2 5 | 11 2 1 1 | 41 67 | (-) 19709 | -0.005108 |
| 2 7 5 5 | 15 2 1 1 | 81 67 | (-) 19749 | -0.005444 |
| 1 7 6 5 | 8 2 1 1 | 89 67 | (+) 19757 | 0.005015 |
| 1 7 6 5 | 8 2 1 1 | 89 67 | (-) 19757 | 0.005766 |
| 1 7 6 5 | 9 2 1 1 | 90 67 | (-) 19758 | -0.005585 |
| 1 7 6 5 | 10 2 1 1 | 91 67 | (+) 19759 | -0.004907 |
| 5 8 2 6 | 1 2 1 1 | 31 82 | (-) 21439 | -0.005543 |
| 5 8 2 6 | 9 2 1 1 | 39 82 | (-) 21447 | -0.006325 |
| 5 8 2 6 | 11 2 1 1 | 41 82 | (-) 21449 | -0.005647 |
| 1 8 6 6 | 9 2 1 1 | 90 82 | (-) 21498 | -0.005153 |
| 1 8 6 6 | 11 2 1 1 | 92 82 | (+) 21500 | 0.007573 |
| 1 8 6 6 | 11 2 1 1 | 92 82 | (-) 21500 | -0.005471 |
| 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | -0.009359 |
| 7 1 1 2 | 1 10 2 1 | 16 40 | (+) 30008 | 0.020641 |
| 7 1 1 2 | 1 13 2 1 | 16 43 | (+) 30356 | -0.005352 |
| 7 6 1 5 | 2 2 2 1 | 17 67 | (-) 33141 | -0.005644 |
| 8 6 2 5 | 1 2 1 1 | 31 67 | (+) 33155 | 0.005935 |
| 8 6 2 5 | 3 2 1 1 | 33 67 | (-) 33157 | 0.005108 |
| 5 6 3 5 | 20 2 1 1 | 58 67 | (-) 33182 | -0.005213 |
| 3 6 5 5 | 15 2 1 1 | 81 67 | (+) 33205 | 0.005015 |
| 3 6 5 5 | 15 2 1 1 | 81 67 | (-) 33205 | 0.005766 |
| 4 6 6 5 | 1 2 1 1 | 82 67 | (-) 33206 | -0.005585 |
| 4 6 6 5 | 2 2 1 1 | 83 67 | (+) 33207 | -0.004907 |
| 1 6 7 5 | 20 2 1 1 | 109 67 | (-) 33233 | -0.005444 |
| 8 5 2 6 | 1 10 1 1 | 31 90 | (-) 35823 | -0.006325 |
| 8 5 2 6 | 3 10 1 1 | 33 90 | (-) 35825 | 0.005647 |
| 5 5 3 6 | 20 10 1 1 | 58 90 | (-) 35850 | -0.005543 |
| 4 5 6 6 | 1 10 1 1 | 82 90 | (-) 35874 | -0.005153 |
| 4 5 6 6 | 3 10 1 1 | 84 90 | (-) 35876 | 0.005471 |
| 8 5 1 5 | 2 9 2 1 | 10 93 | (-) 46662 | -0.015576 |
| 8 5 1 5 | 4 9 2 1 | 12 93 | (-) 46664 | 0.007566 |
| 7 5 2 5 | 9 8 1 1 | 25 92 | (-) 46593 | 0.005958 |
| 7 5 2 5 | 9 9 1 1 | 25 93 | (-) 46677 | 0.010364 |
| 7 5 2 5 | 11 9 1 1 | 27 93 | (-) 46679 | -0.006947 |
| 6 5 3 5 | 11 12 1 1 | 42 96 | (+) 46946 | 0.008183 |
| 4 5 5 5 | 6 8 1 1 | 52 92 | (+) 46620 | -0.008408 |
| 4 5 5 5 | 6 8 1 1 | 52 92 | (-) 46620 | 0.013495 |
| 4 5 5 5 | 7 8 1 1 | 53 92 | (+) 46621 | -0.006759 |
| 4 5 5 5 | 7 8 1 1 | 53 92 | (-) 46621 | 0.007139 |
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.022695 |
| 4 5 5 5 | 8 9 1 1 | 54 93 | (-) 46706 | 0.008860 |
| 3 5 6 5 | 2 8 1 1 | 56 92 | (-) 46624 | -0.006231 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | (+) 46720 | -0.016645 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | 0.019869 |
| 3 5 6 5 | 15 9 1 1 | 69 93 | (+) 46721 | -0.007146 |
| 3 5 6 5 | 15 9 1 1 | 69 93 | (-) 46721 | 0.007331 |
| 2 5 7 5 | 10 8 1 1 | 79 92 | (+) 46647 | 0.005270 |
| 2 5 7 5 | 10 8 1 1 | 79 92 | (-) 46647 | -0.017304 |
| 2 5 7 5 | 11 8 1 1 | 80 92 | (+) 46648 | -0.007884 |
| 2 5 7 5 | 12 8 1 1 | 81 92 | (-) 46649 | 0.008480 |
| 8 6 1 6 | 2 6 1 1 | 2 118 | (-) 48754 | -0.006231 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | 0.022695 |
| 8 6 1 6 | 7 7 2 1 | 15 119 | (-) 48851 | 0.008860 |
| 7 6 2 6 | 9 6 1 1 | 25 118 | (-) 48777 | -0.015576 |
| 7 6 2 6 | 11 6 1 1 | 27 118 | (-) 48779 | 0.007566 |
| 6 6 3 6 | 9 6 1 1 | 40 118 | (-) 48792 | -0.017304 |
| 6 6 3 6 | 11 6 1 1 | 42 118 | (-) 48794 | 0.008480 |
| 3 6 6 6 | 1 5 1 1 | 55 117 | (-) 48723 | 0.005958 |
| 3 6 6 6 | 1 6 1 1 | 55 118 | (-) 48807 | 0.010364 |
| 3 6 6 6 | 3 6 1 1 | 57 118 | (-) 48809 | -0.006947 |
| 3 6 6 6 | 3 9 1 1 | 57 121 | (+) 49061 | 0.008183 |
| 2 6 7 6 | 13 5 1 1 | 82 117 | (+) 48750 | -0.008408 |
| 2 6 7 6 | 13 5 1 1 | 82 117 | (-) 48750 | 0.013495 |
| 2 6 7 6 | 14 5 1 1 | 83 117 | (+) 48751 | -0.006759 |
| 2 6 7 6 | 14 5 1 1 | 83 117 | (-) 48751 | 0.007139 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | 0.019869 |
| 2 6 7 6 | 15 6 1 1 | 84 118 | (-) 48836 | 0.007331 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9922
Printed all single excitations greater than 0.198602
Printed all double excitations greater than 0.004721
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -198.6399123921
Total MP2 energy: -199.1769736076
Total CC2 energy: -199.1801210796
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.8371008 | 22.77867 | 183722.398 | 96.77 |
| ^1Ag | 2 | 0.8914279 | 24.25699 | 195645.814 | 95.93 |
| ^1Ag | 3 | 0.9832008 | 26.75425 | 215787.629 | 96.63 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.7977403 | 21.70762 | 175083.747 | 99.00 |
| ^3Ag | 2 | 0.8226011 | 22.38411 | 180540.070 | 98.82 |
| ^3Ag | 3 | 0.9457800 | 25.73598 | 207574.724 | 98.81 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.4796033 | 13.05067 | 105260.761 | 97.06 |
| ^1B3u | 2 | 0.7136106 | 19.41833 | 156619.416 | 96.45 |
| ^1B3u | 3 | 0.9481340 | 25.80004 | 208091.355 | 94.96 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.4282909 | 11.65439 | 93998.990 | 99.07 |
| ^3B3u | 2 | 0.6891515 | 18.75277 | 151251.270 | 98.73 |
| ^3B3u | 3 | 0.9261692 | 25.20234 | 203270.634 | 98.29 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.4796033 | 13.05067 | 105260.761 | 97.06 |
| ^1B2u | 2 | 0.7136106 | 19.41833 | 156619.416 | 96.45 |
| ^1B2u | 3 | 0.9481340 | 25.80004 | 208091.355 | 94.96 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.4282909 | 11.65439 | 93998.990 | 99.07 |
| ^3B2u | 2 | 0.6891515 | 18.75277 | 151251.270 | 98.73 |
| ^3B2u | 3 | 0.9261692 | 25.20234 | 203270.634 | 98.29 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.8370568 | 22.77747 | 183712.725 | 96.53 |
| ^1B1g | 2 | 0.8371011 | 22.77868 | 183722.462 | 96.34 |
| ^1B1g | 3 | 1.0353794 | 28.17411 | 227239.515 | 94.96 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.8226017 | 22.38413 | 180540.210 | 98.82 |
| ^3B1g | 2 | 0.8375740 | 22.79155 | 183826.253 | 98.71 |
| ^3B1g | 3 | 1.0279034 | 27.97067 | 225598.712 | 98.16 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.6774441 | 18.43419 | 148681.784 | 96.45 |
| ^1B1u | 2 | 0.6957581 | 18.93254 | 152701.255 | 96.05 |
| ^1B1u | 3 | 0.8920687 | 24.27442 | 195786.447 | 96.63 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.6459492 | 17.57717 | 141769.453 | 98.90 |
| ^3B1u | 2 | 0.6661717 | 18.12745 | 146207.786 | 98.79 |
| ^3B1u | 3 | 0.7865303 | 21.40258 | 172623.446 | 99.25 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.5835782 | 15.87997 | 128080.613 | 96.33 |
| ^1B2g | 2 | 0.7570940 | 20.60158 | 166162.920 | 96.15 |
| ^1B2g | 3 | 0.8353693 | 22.73155 | 183342.358 | 95.93 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.5706050 | 15.52695 | 125233.330 | 98.76 |
| ^3B2g | 2 | 0.7535076 | 20.50398 | 165375.802 | 98.70 |
| ^3B2g | 3 | 0.7907239 | 21.51669 | 173543.826 | 98.73 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.5835782 | 15.87997 | 128080.613 | 96.33 |
| ^1B3g | 2 | 0.7570940 | 20.60158 | 166162.920 | 96.15 |
| ^1B3g | 3 | 0.8353693 | 22.73155 | 183342.358 | 95.93 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.5706050 | 15.52695 | 125233.330 | 98.76 |
| ^3B3g | 2 | 0.7535076 | 20.50398 | 165375.802 | 98.70 |
| ^3B3g | 3 | 0.7907239 | 21.51669 | 173543.826 | 98.73 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.6774436 | 18.43418 | 148681.683 | 96.45 |
| ^1Au | 2 | 0.6804211 | 18.51520 | 149335.170 | 96.57 |
| ^1Au | 3 | 1.1957060 | 32.53682 | 262427.133 | 94.88 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.6661724 | 18.12747 | 146207.942 | 98.79 |
| ^3Au | 2 | 0.6811651 | 18.53544 | 149498.454 | 98.71 |
| ^3Au | 3 | 1.1887031 | 32.34626 | 260890.181 | 98.14 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -198.3430202347
2 ^1Ag -198.2886931498
3 ^1Ag -198.1969202894
1 ^3Ag -198.3823808227
2 ^3Ag -198.3575199863
3 ^3Ag -198.2343410374
1 ^1B3u -198.7005177577
2 ^1B3u -198.4665105079
3 ^1B3u -198.2319870933
1 ^3B3u -198.7518301632
2 ^3B3u -198.4909695793
3 ^3B3u -198.2539519159
1 ^1B2u -198.7005177577
2 ^1B2u -198.4665105079
3 ^1B2u -198.2319870933
1 ^3B2u -198.7518301632
2 ^3B2u -198.4909695793
3 ^3B2u -198.2539519159
1 ^1B1g -198.3430643061
2 ^1B1g -198.3430199394
3 ^1B1g -198.1447416553
1 ^3B1g -198.3575193494
2 ^3B1g -198.3425470341
3 ^3B1g -198.1522177043
1 ^1B1u -198.5026770192
2 ^1B1u -198.4843629632
3 ^1B1u -198.2880523809
1 ^3B1u -198.5341719155
2 ^3B1u -198.5139493852
3 ^3B1u -198.3935907798
1 ^1B2g -198.5965428636
2 ^1B2g -198.4230271024
3 ^1B2g -198.3447518235
1 ^3B2g -198.6095160401
2 ^3B2g -198.4266134773
3 ^3B2g -198.3893972193
1 ^1B3g -198.5965428636
2 ^1B3g -198.4230271024
3 ^1B3g -198.3447518235
1 ^3B3g -198.6095160401
2 ^3B3g -198.4266134773
3 ^3B3g -198.3893972193
1 ^1Au -198.5026774813
2 ^1Au -198.4996999723
3 ^1Au -197.9844150696
1 ^3Au -198.5139486729
2 ^3Au -198.4989559966
3 ^3Au -197.9914179391
Total SCF energy: -198.6399123921
Total RSTAR energy: -199.1801210796
Total CCSD energy: -199.1802405763
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.8430320 | 22.94007 | 185024.128 | 96.73 |
| ^1Ag | 2 | 0.9040291 | 24.59988 | 198411.444 | 96.03 |
| ^1Ag | 3 | 0.9881987 | 26.89026 | 216884.552 | 96.60 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.8015543 | 21.81140 | 175920.831 | 99.11 |
| ^3Ag | 2 | 0.8283741 | 22.54121 | 181807.098 | 98.95 |
| ^3Ag | 3 | 0.9488138 | 25.81854 | 208240.565 | 98.89 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.4827296 | 13.13574 | 105946.894 | 96.92 |
| ^1B3u | 2 | 0.7191764 | 19.56979 | 157840.981 | 96.33 |
| ^1B3u | 3 | 0.9559254 | 26.01205 | 209801.382 | 94.79 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.4285236 | 11.66072 | 94050.054 | 99.05 |
| ^3B3u | 2 | 0.6942143 | 18.89053 | 152362.433 | 98.80 |
| ^3B3u | 3 | 0.9318622 | 25.35726 | 204520.109 | 98.32 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.4827296 | 13.13574 | 105946.894 | 96.92 |
| ^1B2u | 2 | 0.7191764 | 19.56979 | 157840.981 | 96.33 |
| ^1B2u | 3 | 0.9559254 | 26.01205 | 209801.382 | 94.79 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.4285236 | 11.66072 | 94050.054 | 99.05 |
| ^3B2u | 2 | 0.6942143 | 18.89053 | 152362.433 | 98.80 |
| ^3B2u | 3 | 0.9318622 | 25.35726 | 204520.109 | 98.32 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.8430322 | 22.94007 | 185024.179 | 96.29 |
| ^1B1g | 2 | 0.8438315 | 22.96182 | 185199.598 | 96.68 |
| ^1B1g | 3 | 1.0435485 | 28.39640 | 229032.424 | 94.67 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.8283727 | 22.54117 | 181806.801 | 98.95 |
| ^3B1g | 2 | 0.8433962 | 22.94998 | 185104.073 | 98.80 |
| ^3B1g | 3 | 1.0369073 | 28.21568 | 227574.855 | 98.26 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.6837470 | 18.60570 | 150065.116 | 96.54 |
| ^1B1u | 2 | 0.7069539 | 19.23719 | 155158.436 | 96.31 |
| ^1B1u | 3 | 0.8959731 | 24.38067 | 196643.371 | 96.42 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.6500242 | 17.68806 | 142663.824 | 99.01 |
| ^3B1u | 2 | 0.6718764 | 18.28269 | 147459.828 | 98.91 |
| ^3B1u | 3 | 0.7817793 | 21.27330 | 171580.726 | 99.20 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.5901284 | 16.05821 | 129518.220 | 96.37 |
| ^1B2g | 2 | 0.7634830 | 20.77543 | 167565.145 | 96.08 |
| ^1B2g | 3 | 0.8343198 | 22.70300 | 183112.024 | 94.69 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.5762797 | 15.68137 | 126478.764 | 98.87 |
| ^3B2g | 2 | 0.7585541 | 20.64131 | 166483.369 | 98.79 |
| ^3B2g | 3 | 0.7903079 | 21.50537 | 173452.525 | 98.58 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.5901284 | 16.05821 | 129518.220 | 96.37 |
| ^1B3g | 2 | 0.7634830 | 20.77543 | 167565.145 | 96.08 |
| ^1B3g | 3 | 0.8343198 | 22.70300 | 183112.024 | 94.69 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.5762797 | 15.68137 | 126478.764 | 98.87 |
| ^3B3g | 2 | 0.7585541 | 20.64131 | 166483.369 | 98.79 |
| ^3B3g | 3 | 0.7903079 | 21.50537 | 173452.525 | 98.58 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.6837469 | 18.60570 | 150065.087 | 96.54 |
| ^1Au | 2 | 0.6869291 | 18.69229 | 150763.512 | 96.68 |
| ^1Au | 3 | 1.2048164 | 32.78472 | 264426.630 | 94.77 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.6718768 | 18.28270 | 147459.912 | 98.91 |
| ^3Au | 2 | 0.6874585 | 18.70670 | 150879.710 | 98.84 |
| ^3Au | 3 | 1.1971028 | 32.57482 | 262733.683 | 98.18 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -198.3372086109
2 ^1Ag -198.2762115098
3 ^1Ag -198.1920418352
1 ^3Ag -198.3786862857
2 ^3Ag -198.3518664791
3 ^3Ag -198.2314267381
1 ^1B3u -198.6975110019
2 ^1B3u -198.4610641421
3 ^1B3u -198.2243151347
1 ^3B3u -198.7517169959
2 ^3B3u -198.4860262456
3 ^3B3u -198.2483783863
1 ^1B2u -198.6975110019
2 ^1B2u -198.4610641421
3 ^1B2u -198.2243151347
1 ^3B2u -198.7517169959
2 ^3B2u -198.4860262456
3 ^3B2u -198.2483783863
1 ^1B1g -198.3372083803
2 ^1B1g -198.3364091126
3 ^1B1g -198.1366920605
1 ^3B1g -198.3518678312
2 ^3B1g -198.3368443574
3 ^3B1g -198.1433332325
1 ^1B1u -198.4964935925
2 ^1B1u -198.4732867170
3 ^1B1u -198.2842674431
1 ^3B1u -198.5302163598
2 ^3B1u -198.5083641557
3 ^3B1u -198.3984612578
1 ^1B2g -198.5901121393
2 ^1B2g -198.4167575939
3 ^1B2g -198.3459207975
1 ^3B2g -198.6039609201
2 ^3B2g -198.4216865238
3 ^3B2g -198.3899327146
1 ^1B3g -198.5901121393
2 ^1B3g -198.4167575939
3 ^1B3g -198.3459207975
1 ^3B3g -198.6039609201
2 ^3B3g -198.4216865238
3 ^3B3g -198.3899327146
1 ^1Au -198.4964937259
2 ^1Au -198.4933114676
3 ^1Au -197.9754241914
1 ^3Au -198.5083637736
2 ^3Au -198.4927820272
3 ^3Au -197.9831378253
Total SCF energy: -198.6399123921
Total RSTAR energy: -199.1802405763
Total CC3 energy: -199.1947064572
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.8438593 | 22.96258 | 185205.716 | 95.50 |
| ^1Ag | 2 | 0.9033540 | 24.58151 | 198263.292 | 93.64 |
| ^1Ag | 3 | 0.9868476 | 26.85349 | 216588.004 | 95.56 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.8043859 | 21.88845 | 176542.299 | 98.89 |
| ^3Ag | 2 | 0.8304008 | 22.59636 | 182251.916 | 98.67 |
| ^3Ag | 3 | 0.9488667 | 25.81998 | 208252.163 | 98.56 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.4828861 | 13.14000 | 105981.247 | 96.33 |
| ^1B3u | 2 | 0.7184071 | 19.54885 | 157672.142 | 95.23 |
| ^1B3u | 3 | 0.9537946 | 25.95407 | 209333.716 | 92.66 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.4289357 | 11.67193 | 94140.496 | 98.87 |
| ^3B3u | 2 | 0.6940109 | 18.88500 | 152317.787 | 98.40 |
| ^3B3u | 3 | 0.9302996 | 25.31474 | 204177.150 | 97.55 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.4828861 | 13.14000 | 105981.247 | 96.33 |
| ^1B2u | 2 | 0.7184071 | 19.54885 | 157672.142 | 95.23 |
| ^1B2u | 3 | 0.9537946 | 25.95407 | 209333.716 | 92.66 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.4289357 | 11.67193 | 94140.496 | 98.87 |
| ^3B2u | 2 | 0.6940109 | 18.88500 | 152317.787 | 98.40 |
| ^3B2u | 3 | 0.9302996 | 25.31474 | 204177.150 | 97.55 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.8438579 | 22.96254 | 185205.405 | 94.81 |
| ^1B1g | 2 | 0.8454978 | 23.00716 | 185565.308 | 95.79 |
| ^1B1g | 3 | 0.9868044 | 26.85231 | 216578.526 | 1.24 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.8304049 | 22.59647 | 182252.812 | 98.67 |
| ^3B1g | 2 | 0.8443002 | 22.97458 | 185302.480 | 98.21 |
| ^3B1g | 3 | 0.9465570 | 25.75713 | 207745.252 | 5.68 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.6853298 | 18.64877 | 150412.498 | 95.64 |
| ^1B1u | 2 | 0.7087806 | 19.28690 | 155559.351 | 95.26 |
| ^1B1u | 3 | 0.8943354 | 24.33610 | 196283.934 | 95.46 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.6526902 | 17.76060 | 143248.936 | 98.74 |
| ^3B1u | 2 | 0.6738650 | 18.33680 | 147896.263 | 98.61 |
| ^3B1u | 3 | 0.7817901 | 21.27359 | 171583.096 | 99.04 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.5908056 | 16.07664 | 129666.833 | 95.41 |
| ^1B2g | 2 | 0.7643986 | 20.80034 | 167766.098 | 94.84 |
| ^1B2g | 3 | 0.8310444 | 22.61387 | 182393.164 | 92.51 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.5777486 | 15.72134 | 126801.168 | 98.56 |
| ^3B2g | 2 | 0.7600832 | 20.68292 | 166818.976 | 98.40 |
| ^3B2g | 3 | 0.7879890 | 21.44227 | 172943.597 | 98.03 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.5908056 | 16.07664 | 129666.833 | 95.41 |
| ^1B3g | 2 | 0.7643986 | 20.80034 | 167766.098 | 94.84 |
| ^1B3g | 3 | 0.8310444 | 22.61387 | 182393.164 | 92.51 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.5777486 | 15.72134 | 126801.168 | 98.56 |
| ^3B3g | 2 | 0.7600832 | 20.68292 | 166818.976 | 98.40 |
| ^3B3g | 3 | 0.7879890 | 21.44227 | 172943.597 | 98.03 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.6853245 | 18.64863 | 150411.336 | 95.64 |
| ^1Au | 2 | 0.6885626 | 18.73674 | 151122.029 | 95.79 |
| ^1Au | 3 | 1.0954000 | 29.80735 | 240412.509 | 0.06 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.6738702 | 18.33694 | 147897.415 | 98.61 |
| ^3Au | 2 | 0.6891941 | 18.75393 | 151260.621 | 98.50 |
| ^3Au | 3 | 1.0333101 | 28.11780 | 226785.361 | 0.04 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -198.3508471167
2 ^1Ag -198.2913524224
3 ^1Ag -198.2078588915
1 ^3Ag -198.3903205486
2 ^3Ag -198.3643056199
3 ^3Ag -198.2458397755
1 ^1B3u -198.7118203629
2 ^1B3u -198.4762993125
3 ^1B3u -198.2409118602
1 ^3B3u -198.7657707935
2 ^3B3u -198.5006955495
3 ^3B3u -198.2644069023
1 ^1B2u -198.7118203629
2 ^1B2u -198.4762993125
3 ^1B2u -198.2409118602
1 ^3B2u -198.7657707935
2 ^3B2u -198.5006955495
3 ^3B2u -198.2644069023
1 ^1B1g -198.3508485326
2 ^1B1g -198.3492086938
3 ^1B1g -198.2079020736
1 ^3B1g -198.3643015366
2 ^3B1g -198.3504062289
3 ^3B1g -198.2481494343
1 ^1B1u -198.5093766850
2 ^1B1u -198.4859258975
3 ^1B1u -198.3003710404
1 ^3B1u -198.5420162742
2 ^3B1u -198.5208414919
3 ^3B1u -198.4129163388
1 ^1B2g -198.6039008889
2 ^1B2g -198.4303078626
3 ^1B2g -198.3636620487
1 ^3B2g -198.6169578196
2 ^3B2g -198.4346232689
3 ^3B2g -198.4067174425
1 ^1B3g -198.6039008889
2 ^1B3g -198.4303078626
3 ^1B3g -198.3636620487
1 ^3B3g -198.6169578196
2 ^3B3g -198.4346232689
3 ^3B3g -198.4067174425
1 ^1Au -198.5093819791
2 ^1Au -198.5061438233
3 ^1Au -198.0993064566
1 ^3Au -198.5208362449
2 ^3Au -198.5055123491
3 ^3Au -198.1613963139
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 81415.921 20511.257
Date and time (Linux) : Thu Jan 23 01:47:01 2020
Host name : nazare063.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 22 hours 36 minutes 59 seconds
Total wall time used in DALTON: 5 hours 41 minutes 52 seconds
Date and time (Linux) : Thu Jan 23 01:47:01 2020
Host name : nazare063.cluster
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